A BET specific surface area determination method, device, equipment and storage medium

Abstract

The application discloses a BET specific surface area determination method, device, equipment and storage medium, and relates to the computer technical field.The method comprises the following steps: selecting a plurality of candidate fitting data intervals from gas adsorption measured data of a current product, and determining a monolayer saturated adsorption amount fitting value by using each candidate fitting data interval; based on a BET adsorption two-constant equation, determining a monolayer coverage relative pressure theoretical value corresponding to each monolayer saturated adsorption amount fitting value, and based on an adsorption isotherm of the current product, determining a relative pressure actual value corresponding to each monolayer saturated adsorption amount fitting value; according to the minimum deviation of the relative pressure actual value and the monolayer coverage relative pressure theoretical value, determining a target monolayer saturated adsorption amount fitting value, and determining the specific surface area of the current product by using the target monolayer saturated adsorption amount fitting value.The technical scheme of the embodiment of the application improves the objectivity and reliability of the BET specific surface area measurement.

Description

Technical Field

[0001] This invention relates to the field of computer technology, and in particular to a method, apparatus, device, and storage medium for determining BET specific surface area. Background Technology

[0002] BET theory, as the mainstream method for determining the specific surface area of ​​solids based on gas adsorption, is based on the following assumptions: adsorbate molecules undergo multilayer physical adsorption on a uniform surface with no interlayer interaction.

[0003] Currently, in existing technologies, determining a suitable BET linear interval typically relies on processing adsorption isotherm data using the Rouquerol transform, i.e., plotting... Follow The changing Rouquerol plot. After filtering data points through preset constraints, multiple linear fitting tests are usually required to verify the rationality of the selected range, ensuring that the monolayer saturated adsorption capacity calculated from the fitting slope and intercept remains stable.

[0004] However, existing point selection methods have significant shortcomings in practical applications. Although multiple selection criteria are established, the range of data points that meet the conditions is often not unique, leading to a strong subjectivity in the point selection process. In some experiments, the data intervals that meet the conditions are narrow, and the specific surface area results obtained by different operators are relatively similar. In many other cases, especially for samples with complex pore structures, there are numerous possible fitting intervals. Different personnel may select different data points based on the same set of criteria, affecting the repeatability, comparability, and reproducibility of the data. This results in significant differences in the final BET specific surface area calculation results, and the objectivity and reliability of the specific surface area are poor. Summary of the Invention

[0005] This invention provides a method, apparatus, device, and storage medium for determining BET specific surface area, in order to solve the problems of existing methods relying on manual judgment in data point selection and inconsistent results.

[0006] In a first aspect, the present invention provides a method for determining BET specific surface area, comprising:

[0007] Multiple candidate fitting data intervals are selected from the gas adsorption test data of the current product, and the fitting value of the monolayer saturated adsorption capacity is determined by each candidate fitting data interval. The candidate fitting data interval includes multiple continuous gas adsorption test data.

[0008] Based on the BET adsorption two constant equation, the theoretical value of the relative pressure of the monolayer covering corresponding to each fitted value of the monolayer saturated adsorption capacity is determined, and based on the adsorption isotherm of the current product, the actual value of the relative pressure corresponding to each fitted value of the monolayer saturated adsorption capacity is determined.

[0009] Based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the single-layer cover, the fitted value of the target single-layer saturated adsorption capacity is determined, and the specific surface area of ​​the current product is determined using the fitted value of the target single-layer saturated adsorption capacity.

[0010] In a second aspect, the present invention provides a BET specific surface area determination apparatus, comprising:

[0011] The fitting value determination module is used to select multiple candidate fitting data intervals from the gas adsorption test data of the current product, and use each candidate fitting data interval to determine the fitting value of the monolayer saturated adsorption capacity, wherein the candidate fitting data interval includes multiple continuous gas adsorption test data.

[0012] The relative pressure determination module is used to determine the theoretical value of the relative pressure of the monolayer coverage corresponding to each fitted value of the monolayer saturated adsorption capacity based on the BET adsorption two constant equation, and to determine the actual value of the relative pressure corresponding to each fitted value of the monolayer saturated adsorption capacity based on the adsorption isotherm of the current product.

[0013] The specific surface area determination module is used to determine the target monolayer saturated adsorption capacity fitting value based on the minimum deviation between the actual value of the relative pressure and the theoretical value of the monolayer coverage relative pressure, and to determine the specific surface area of ​​the current product using the target monolayer saturated adsorption capacity fitting value.

[0014] Thirdly, the present invention provides an electronic device comprising:

[0015] At least one processor;

[0016] and memory that is communicatively connected to at least one processor;

[0017] The memory stores a computer program that can be executed by at least one processor, which enables the at least one processor to perform the BET surface area determination method of the first aspect described above.

[0018] Fourthly, the present invention provides a computer-readable storage medium storing computer instructions for causing a processor to execute the BET surface area determination method of the first aspect described above.

[0019] The BET specific surface area determination scheme provided by this invention selects multiple continuous candidate fitting intervals from measured data and filters them based on a unified minimum deviation principle, eliminating the interference of subjective factors and realizing the automation and standardization of data point selection. Simultaneously, this scheme not only calculates the fitted value but also inversely derives the theoretical value through the BET equation and compares it with the actual value on the adsorption isotherm. By finding the interval with the smallest deviation between the actual relative pressure value and the theoretical relative pressure value of a single layer of overburden, it ensures that the selected fitting interval best conforms to the premise assumptions of BET theory in a physical sense, thereby improving the theoretical rationality and accuracy of the calculated specific surface area. This scheme solves the problems of existing methods relying on manual judgment and inconsistent results in data point selection, outputting accurate and stable data point selection results, and improving the objectivity and reliability of BET specific surface area measurement.

[0020] It should be understood that the description in this section is not intended to identify key or essential features of the invention, nor is it intended to limit the scope of the invention. Other features of the invention will become readily apparent from the following description. Attached Figure Description

[0021] To more clearly illustrate the technical solutions in the embodiments of the present invention, the accompanying drawings used in the description of the embodiments will be briefly introduced below. Obviously, the accompanying drawings described below are only some embodiments of the present invention. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0022] Figure 1 This is a flowchart of a BET surface area determination method provided in Embodiment 1 of the present invention;

[0023] Figure 2 This is a flowchart of a BET specific surface area determination method provided in Embodiment 2 of the present invention;

[0024] Figure 3 This is a schematic diagram of a BET specific surface area determination device provided according to Embodiment 3 of the present invention;

[0025] Figure 4 This is a schematic diagram of the structure of an electronic device provided according to Embodiment 4 of the present invention. Detailed Implementation

[0026] To enable those skilled in the art to better understand the present invention, the technical solutions of the present invention will be clearly and completely described below with reference to the accompanying drawings of the embodiments of the present invention. Obviously, the described embodiments are only some embodiments of the present invention, and not all embodiments. Based on the embodiments of the present invention, all other embodiments obtained by those skilled in the art without creative effort should fall within the scope of protection of the present invention.

[0027] It should be noted that the terms "first," "second," etc., in the specification, claims, and accompanying drawings of this invention are used to distinguish similar objects and are not necessarily used to describe a specific order or sequence. It should be understood that such data can be interchanged where appropriate so that embodiments of the invention described herein can be implemented in orders other than those illustrated or described herein. In the description of this invention, unless otherwise stated, "a plurality of" means two or more. "And / or" describes the relationship between related objects, indicating that three relationships can exist; for example, A and / or B can represent: A alone, A and B simultaneously, and B alone. The character " / " generally indicates that the preceding and following related objects are in an "or" relationship. Furthermore, the terms "comprising" and "having," and any variations thereof, are intended to cover non-exclusive inclusion; for example, a process, method, system, product, or device that includes a series of steps or units is not necessarily limited to those steps or units explicitly listed, but may include other steps or units not explicitly listed or inherent to such processes, methods, products, or devices.

[0028] BET theory is usually based on relative pressure ( The BET model is applicable within the range of 0.05 to 0.35 because the adsorption behavior within this range better matches the ideal conditions for multilayer adsorption. When the relative pressure is below 0.05, due to the micropore filling effect and surface heterogeneity, it is difficult to form stable multilayer adsorption, leading to significant deviations in the BET model. Furthermore, when the relative pressure is above 0.35, capillary condensation gradually dominates the adsorption process, rendering the BET equation based on the multilayer adsorption assumption inapplicable; forcibly fitting the equation will result in distorted results.

[0029] Example 1

[0030] Figure 1 The flowchart of a method for determining BET specific surface area is provided in Embodiment 1 of the present invention. This embodiment is applicable to the determination of BET specific surface area. The method can be executed by a BET specific surface area determining device, which can be implemented in hardware and / or software. The BET specific surface area determining device can be configured in an electronic device, which can be composed of two or more physical entities or a single physical entity.

[0031] like Figure 1 As shown, the BET specific surface area determination method provided in Embodiment 1 of the present invention specifically includes the following steps:

[0032] S101. Select multiple candidate fitting data intervals from the gas adsorption test data of the current product, and use each candidate fitting data interval to determine the fitting value of the monolayer saturated adsorption capacity, wherein the candidate fitting data interval includes multiple continuous gas adsorption test data.

[0033] In this embodiment, the measured gas adsorption data of the current product can be obtained first. This data can be the relative pressure ( The discrete data points of the gas adsorption capacity Q are then used. Multiple candidate fitting data intervals are selected from the measured gas adsorption data of the current product, and the fitting value of the monolayer saturated adsorption capacity is determined using each candidate fitting data interval. The current product can be a material or preparation with gas adsorption characteristics, such as battery materials or pharmaceutical powders. This application does not limit the specific form or application field of the current product.

[0034] S102. Based on the BET adsorption two constant equation, determine the theoretical value of the relative pressure of the monolayer covering corresponding to each fitted value of the monolayer saturated adsorption capacity, and based on the adsorption isotherm of the current product, determine the actual value of the relative pressure corresponding to each fitted value of the monolayer saturated adsorption capacity.

[0035] In this embodiment, the theoretical relative pressure of a monolayer covering each fitted value of saturated adsorption capacity can be calculated based on the BET adsorption constant equation. Then, the relative pressure corresponding to each fitted value of saturated adsorption capacity in the adsorption isotherm of the current product can be determined (i.e., the actual relative pressure value).

[0036] S103. Based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the single-layer cover, determine the target single-layer saturated adsorption capacity fitting value, and use the target single-layer saturated adsorption capacity fitting value to determine the specific surface area of ​​the current product.

[0037] In this embodiment, the deviation between the actual relative pressure value and the theoretical relative pressure value of a single layer of cover can be calculated. A target single-layer saturated adsorption capacity fitting value is selected from the single-layer saturated adsorption capacity fitting values ​​based on the minimum deviation. The specific surface area of ​​the current product can then be calculated using this target single-layer saturated adsorption capacity fitting value. A larger deviation indicates a lower quality set of data points within the corresponding candidate fitting data interval, and consequently, a lower quality single-layer saturated adsorption capacity fitting value.

[0038] The technical solution of this invention selects multiple continuous candidate fitting intervals from measured data and filters them based on a unified minimum deviation principle, eliminating the interference of subjective factors and realizing the automation and standardization of data point selection. Simultaneously, this solution not only calculates the fitted value but also inversely derives the theoretical value through the BET equation and compares it with the actual value on the adsorption isotherm. By finding the interval with the smallest deviation between the actual relative pressure value and the theoretical relative pressure value of a single layer of cover, it ensures that the selected fitting interval best conforms to the premise assumptions of BET theory in a physical sense, thereby improving the theoretical rationality and accuracy of the calculated specific surface area. This solution solves the problem of existing methods relying on manual judgment and inconsistent results in data point selection, outputting accurate and stable data point selection results, and improving the objectivity and reliability of BET specific surface area measurement.

[0039] Optionally, before determining the target monolayer saturated adsorption amount fitting value based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the monolayer cover, the method further includes: determining the absolute value of the difference between each actual relative pressure value and the corresponding theoretical relative pressure value of the monolayer cover; and determining the proportion of the absolute value to the corresponding actual relative pressure value as the deviation between the actual relative pressure value and the corresponding theoretical relative pressure value of the monolayer cover.

[0040] Specifically, the deviation between the actual relative pressure value and the corresponding theoretical relative pressure value of a single-layer cover. The method can be expressed as:

[0041]

[0042] in, This is the actual relative pressure value. This represents the theoretical value of relative pressure for a single layer of cover.

[0043] Example 2

[0044] Figure 2 This is a flowchart of a method for determining BET specific surface area provided in Embodiment 2 of the present invention. The technical solution of the present invention is further optimized based on the above optional technical solutions, and a specific method for determining BET specific surface area is given.

[0045] Optionally, determining the target monolayer saturated adsorption capacity fitting value based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the monolayer cover includes: determining the minimum deviation between each actual relative pressure value and the corresponding theoretical relative pressure value of the monolayer cover; and determining the monolayer saturated adsorption capacity fitting value corresponding to the minimum deviation as the target monolayer saturated adsorption capacity fitting value.

[0046] Optionally, before determining the target monolayer saturated adsorption capacity fitting value based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the monolayer cover, the method further includes: determining a candidate fitting data interval for the monolayer saturated adsorption capacity fitting value corresponding to each actual relative pressure value from the measured gas adsorption data; and for each actual relative pressure value, removing the actual relative pressure values ​​that do not belong to the corresponding candidate fitting data interval.

[0047] Optionally, the step of selecting multiple candidate fitting data intervals from the current product's gas adsorption measured data, and determining the fitting value of the monolayer saturated adsorption capacity using each candidate fitting data interval, includes: constructing a corresponding BET adsorption two-constant equation fitting curve and Rouquerol curve using the current product's gas adsorption measured data, and determining the fitting data range from the BET adsorption two-constant equation fitting curve and Rouquerol curve, wherein the BET adsorption two-constant equation fitting curve is... With relative pressure The changing curve, the Rouquerol curve is With relative pressure The curve shows the changing trend, where Q represents the amount of gas adsorbed and P represents the equilibrium adsorption pressure of the adsorbate gas. The saturated vapor pressure of the adsorbate gas is given. Multiple candidate fitting data intervals are determined based on a preset number of fitting points and the range of fitting data. For each candidate fitting data interval, the BET constant and the fitted value of the monolayer saturated adsorption capacity are determined using the data points within the current candidate fitting data interval and a linear regression model of the BET adsorption constant equation. The step of determining the theoretical value of the monolayer coverage relative pressure corresponding to each fitted value of the monolayer saturated adsorption capacity based on the BET adsorption constant equation includes: determining the theoretical value of the monolayer coverage relative pressure corresponding to each fitted value of the monolayer saturated adsorption capacity based on the BET constant equation.

[0048] like Figure 2 As shown in Embodiment 2 of the present invention, a method for determining BET specific surface area specifically includes the following steps:

[0049] S201. Construct corresponding BET adsorption two constant equation fitting curves and Rouquerol curves using the gas adsorption measured data of the current product, and determine the fitting data range from the BET adsorption two constant equation fitting curves and Rouquerol curves; determine multiple candidate fitting data intervals according to the preset number of fitting points and the fitting data range; for each candidate fitting data interval, determine the BET constant and monolayer saturated adsorption amount fitting value using the data points in the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation.

[0050] The fitting curve of the BET adsorption two constant equation is as follows: With relative pressure The changing curve, the Rouquerol curve is With relative pressure The curve shows the changing trend, where Q represents the amount of gas adsorbed and P represents the equilibrium adsorption pressure of the adsorbate gas. is the saturated vapor pressure of the adsorbate gas.

[0051] Specifically, the BET model exhibits weak sensitivity to C in strongly adsorbed systems, resulting in an unusually wide confidence region. This is demonstrated below by error analysis:

[0052] The equation for the two constants of BET adsorption is:

[0053]

[0054] If we organize it as follows:

[0055]

[0056] Take the logarithm of both sides:

[0057]

[0058] Bundle Treating both Q and Q as constants, differentiating both sides and simplifying, we get:

[0059]

[0060] Rewriting the differential form in incremental form, and then expressing the relevant terms in absolute value according to the requirements of error analysis, we get:

[0061]

[0062] It can be seen that the relative error in the calculation of the C value is related to the fitted value of the monolayer saturated adsorption capacity. The relative error is not 1:1, because ,coefficient The existence of this factor means that the larger the C value, the smaller the coefficient value; that is, the error of the C value affects the coefficient. The impact is relatively small, while Even a small change in C can cause a large change in C. Therefore, the key to improving the accuracy and repeatability of the specific surface area lies in reducing the confidence region, which can be verified by the C value. The rationality of this approach is that the parameter determination method based on the linear transformation of the BET adsorption two-constant equation is simple, direct, and computationally stable.

[0063] To correctly select the data range, we first constructed a BET adsorption two-constant equation fitting curve and a Rouquerol curve using measured gas adsorption data. The horizontal axis of the Rouquerol curve is... The vertical axis is represented as:

[0064]

[0065] Relative pressure in the fitted data range The lower limit is the starting point of the intersection of the monotonically increasing characteristics of the two curves, that is, the larger of the minimum values ​​when the two curves enter the monotonically increasing stage, which is determined as the starting point of the relative pressure. Relative pressure within the fitted data range The upper limit is the measured relative pressure value corresponding to the maximum point of the Rouquerol curve. .

[0066] If there are N measured pressure points within the fitted data range, and the minimum number of points for BET fitting is preset to be M, then the number K of candidate fitted data intervals is: .

[0067] For each candidate fitting data interval, based on the data points within the current candidate fitting data interval and the linear regression model of the BET adsorption two constants equation, the least squares method is used to solve for the linear correlation coefficient, intercept, slope, and other parameters corresponding to each interval, and the BET constant C and the fitted value of the monolayer saturated adsorption capacity are further calculated. .

[0068] Furthermore, the step of determining the BET constant and monolayer saturated adsorption amount fitting value for each candidate fitting data interval using the data points within the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation includes: based on preset constraints, determining the BET constant and monolayer saturated adsorption amount fitting value for each candidate fitting data interval using the data points within the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation.

[0069] The constraints include: the BET constant is positive; the relative pressure value of the data points within the candidate fitting data interval is located in the monotonically increasing region of the Rouquerol curve and is less than or equal to the relative pressure corresponding to the maximum value of the Rouquerol curve; and the fitting linear correlation coefficient is greater than or equal to a preset value.

[0070] Specifically, the BET constant determined using the BET adsorption two-constant equation within the current candidate fitting data range and the fitted value of the monolayer saturated adsorption amount must satisfy the following:

[0071] 1) The value of the BET constant C should be positive, that is, the intercept of the BET adsorption two constant equation should be positive;

[0072] 2) Relative pressure of data points within the candidate fitting data interval It monotonically increases on the Rouquerol curve, and Less than or equal to the relative pressure value corresponding to the highest point on the Rouquerol curve;

[0073] 3) In the BET adsorption two constant equation, the linear correlation coefficient must be greater than or equal to the set value, which can be 0.999, 0.9999, or 0.99999, etc.

[0074] S202. Based on the BET adsorption two constant equation, the theoretical value of the monolayer coverage relative pressure corresponding to the fitted value of the monolayer saturated adsorption amount is determined using the BET constant.

[0075] Specifically, based on the BET adsorption constant equation, the theoretical value of the relative pressure of the monolayer covering the saturated adsorption capacity corresponding to the fitted value of each monolayer is determined using a preset mathematical method.

[0076] Furthermore, the step of determining the theoretical value of the relative pressure of monolayer coverage corresponding to each fitted value of the monolayer saturated adsorption capacity based on the BET adsorption dual constant equation and using the BET constant includes:

[0077]

[0078]

[0079] in, Fitted value of monolayer saturated adsorption capacity The corresponding theoretical value of relative pressure of a single layer covering, where C is the BET constant corresponding to the fitted value of the single-layer saturated adsorption capacity.

[0080] Specifically, based on BET theory, each The corresponding theoretical value of relative pressure of a single layer of cover :

[0081]

[0082] S203. Based on the adsorption isotherm of the current product, determine the actual relative pressure value corresponding to each of the fitted values ​​of the monolayer saturated adsorption capacity.

[0083] S204. From the measured gas adsorption data, determine the candidate fitting data range for the single-layer saturated adsorption amount fitting value corresponding to each relative pressure actual value; for each relative pressure actual value, remove the relative pressure actual values ​​that do not belong to the corresponding candidate fitting data range.

[0084] Specifically, spline interpolation or PCHIP interpolation can be used to determine the actual relative pressure value corresponding to the fitted value of the saturated adsorption capacity of each monolayer on the adsorption isotherm of the current product. Then remove those that do not belong to the corresponding candidate fitted data interval. And the The corresponding candidate fitting data range.

[0085] S205. Determine the absolute value of the difference between each of the actual relative pressure values ​​and the corresponding theoretical relative pressure values ​​of a single-layer cover; determine the proportion of the absolute value to the corresponding actual relative pressure value as the deviation between the actual relative pressure value and the corresponding theoretical relative pressure value of a single-layer cover.

[0086] S206. Determine the minimum deviation between each actual relative pressure value and the corresponding theoretical value of the relative pressure of a single layer; determine the fitted value of the single-layer saturated adsorption capacity corresponding to the minimum deviation as the fitted value of the target single-layer saturated adsorption capacity.

[0087] Specifically, the minimum deviation can be corresponding to The fitted value for the target monolayer saturated adsorption capacity was determined.

[0088] S207. Determine the specific surface area of ​​the current product using the fitted value of the target monolayer saturated adsorption capacity.

[0089] For example, the specific surface area can be obtained by the following formula. :

[0090]

[0091] in: Avogadro's constant ( ), 22414 is the volume of 1 mol of gas under STP ( ), This represents the average area occupied by each adsorbate molecule in monolayer adsorption.

[0092] For example, if the current gas adsorption capacity Q of the product, , The corresponding relationship between relative pressures is shown in Table 1 below, which contains data on gas adsorption capacity.

[0093] Table 1. Gas Adsorption Data

[0094]

[0095] In Table 1, there are 44 data points with relative pressure less than 0.35. The minimum number of BET fitting points is preset to be 5. Therefore, the number of candidate fitting data intervals is... .

[0096] The upper limit of the fitted data range is determined as follows: The lower limit of the fitted data range is Using data from candidate fitting data intervals within the fitted data range, a linear fit was performed on the BET adsorption two constant equation, and the results were calculated. . Recalculate , and Calculations show that the minimum The corresponding relative pressure range is [0.042467722777796, 0.081374998041315], and the corresponding fitted value of the target monolayer saturated adsorption capacity is... C = 157.0766, which can be calculated to obtain .

[0097] Traditional BET analysis relies on operator experience to select linear fitting intervals (i.e., the "BET range"), leading to inconsistent results from different personnel, or even the same person, at different times. The BET specific surface area determination method provided in this invention introduces an objective range determination method based on the Rouquerol curve, combined with preset constraints, making the selection of data intervals systematic and significantly improving the standardization and traceability of the analysis process. This method enhances reliability through "theoretical-practical" cross-validation and, through multi-interval fitting and reverse validation mechanisms, effectively performs internal error control, selecting the most robust fitting interval, thereby narrowing the confidence region and improving the statistical reliability of the results. This method transforms a point selection method highly dependent on expert experience and prone to significant result fluctuations into an objective, stable, and repeatable standardized analysis process. Through the dual guarantee of automatically selecting the optimal fitting interval by the algorithm and cross-validation of theoretical and actual values, it significantly improves the accuracy, repeatability, and theoretical reliability of specific surface area measurement results without introducing subjective bias.

[0098] Example 3

[0099] Figure 3 This is a schematic diagram of a BET specific surface area determination device provided in Embodiment 3 of the present invention. Figure 3 As shown, the device includes: a fitting value determination module 301, a relative pressure determination module 302, and a specific surface area determination module 303, wherein:

[0100] The fitting value determination module is used to select multiple candidate fitting data intervals from the gas adsorption test data of the current product, and use each candidate fitting data interval to determine the fitting value of the monolayer saturated adsorption capacity, wherein the candidate fitting data interval includes multiple continuous gas adsorption test data.

[0101] The relative pressure determination module is used to determine the theoretical value of the relative pressure of the monolayer coverage corresponding to each fitted value of the monolayer saturated adsorption capacity based on the BET adsorption two constant equation, and to determine the actual value of the relative pressure corresponding to each fitted value of the monolayer saturated adsorption capacity based on the adsorption isotherm of the current product.

[0102] The specific surface area determination module is used to determine the target monolayer saturated adsorption capacity fitting value based on the minimum deviation between the actual value of the relative pressure and the theoretical value of the monolayer coverage relative pressure, and to determine the specific surface area of ​​the current product using the target monolayer saturated adsorption capacity fitting value.

[0103] The BET specific surface area determination device provided in this invention selects multiple continuous candidate fitting intervals from measured data and filters them based on a unified minimum deviation principle, eliminating subjective interference and achieving automation and standardization of data point selection. Simultaneously, this device not only calculates the fitted value but also inversely derives the theoretical value through the BET equation and compares it with the actual value on the adsorption isotherm. By finding the interval with the smallest deviation between the actual relative pressure value and the theoretical relative pressure value of a single-layer overburden, it ensures that the selected fitting interval best conforms to the physical assumptions of BET theory, thereby improving the theoretical rationality and accuracy of the calculated specific surface area. This device solves the problems of existing methods relying on manual judgment and inconsistent results in data point selection, outputting accurate and stable data point selection results, and improving the objectivity and reliability of BET specific surface area measurement.

[0104] Optional, the specific surface area determination module includes:

[0105] A deviation determination unit is used to determine the minimum deviation between each actual value of relative pressure and the corresponding theoretical value of relative pressure of a single layer of cover.

[0106] The target fitting value determination unit is used to determine the fitting value of the monolayer saturated adsorption amount corresponding to the minimum deviation as the target monolayer saturated adsorption amount fitting value.

[0107] Optionally, the device may also include:

[0108] The calculation module is used to determine the absolute value of the difference between each actual relative pressure value and the corresponding theoretical relative pressure value of the monolayer cover before determining the fitted value of the target monolayer saturated adsorption capacity based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the monolayer cover.

[0109] The deviation determination module is used to determine the ratio of the absolute value to the corresponding actual relative pressure value as the deviation between the actual relative pressure value and the corresponding theoretical value of the relative pressure of a single-layer cover.

[0110] Optionally, the device may also include:

[0111] The interval determination module is used to determine, before determining the target monolayer saturated adsorption amount fitting value based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the monolayer coverage, a candidate fitting data interval for the monolayer saturated adsorption amount fitting value corresponding to each actual relative pressure value from the gas adsorption measured data.

[0112] The elimination module is used to eliminate relative pressure values ​​that do not belong to the corresponding candidate fitted data range for each relative pressure value.

[0113] Optionally, the fitted value determination module includes:

[0114] The range determination unit is used to construct corresponding BET adsorption two-constant equation fitting curves and Rouquerol curves using the measured gas adsorption data of the current product, and to determine the fitting data range from the BET adsorption two-constant equation fitting curves and Rouquerol curves, wherein the BET adsorption two-constant equation fitting curve is... With relative pressure The changing curve, the Rouquerol curve is With relative pressure The curve shows the changing trend, where Q represents the amount of gas adsorbed and P represents the equilibrium adsorption pressure of the adsorbate gas. The saturated vapor pressure of the adsorbate gas;

[0115] The data selection unit is used to determine multiple candidate fitting data intervals based on a preset number of fitting points and the fitting data range;

[0116] The fitting unit is used to determine the fitting value of BET constant and monolayer saturated adsorption amount for each candidate fitting data interval by using the data points in the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation.

[0117] The relative pressure determination module includes:

[0118] The theoretical value determination unit is used to determine the theoretical value of the monolayer coverage relative pressure corresponding to each monolayer saturated adsorption amount fitting value based on the BET adsorption two constant equation and the BET constant.

[0119] Furthermore, the step of determining the BET constant and monolayer saturated adsorption capacity fitting value for each candidate fitting data interval using the data points within the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation includes: based on preset constraints, determining the BET constant and monolayer saturated adsorption capacity fitting value for each candidate fitting data interval using the data points within the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation; wherein the constraints include: the BET constant is positive, the relative pressure value of the data points within the candidate fitting data interval is located in the monotonically increasing region of the Rouquerol curve and is less than or equal to the relative pressure corresponding to the maximum value in the Rouquerol curve, and the fitting linear correlation coefficient is greater than or equal to a preset value.

[0120] Furthermore, the step of determining the theoretical value of the relative pressure of monolayer coverage corresponding to each fitted value of the monolayer saturated adsorption capacity based on the BET adsorption dual constant equation and using the BET constant includes:

[0121]

[0122]

[0123] in, Fitted value of monolayer saturated adsorption capacity The corresponding theoretical value of relative pressure of a single layer covering, where C is the BET constant corresponding to the fitted value of the single-layer saturated adsorption capacity.

[0124] The BET surface area determination device provided in the embodiments of the present invention can execute the BET surface area determination method provided in any embodiment of the present invention, and has the corresponding functional modules and beneficial effects of the method.

[0125] Example 4

[0126] Figure 4 A schematic diagram of an electronic device 40 that can be used to implement embodiments of the present invention is shown. The electronic device is intended to represent various forms of digital computers, such as laptop computers, desktop computers, workstations, personal digital assistants, servers, blade servers, mainframe computers, and other suitable computers. The electronic device can also represent various forms of mobile devices, such as personal digital processors, cellular phones, smartphones, wearable devices (e.g., helmets, glasses, watches, etc.), and other similar computing devices. The components shown herein, their connections and relationships, and their functions are merely illustrative and are not intended to limit the implementation of the invention described and / or claimed herein.

[0127] like Figure 4As shown, the electronic device 40 includes at least one processor 41 and a memory, such as a read-only memory (ROM) 42 or a random access memory (RAM) 43, communicatively connected to the at least one processor 41. The memory stores computer programs executable by the at least one processor. The processor 41 can perform various appropriate actions and processes based on the computer program stored in the ROM 42 or loaded from storage unit 48 into the RAM 43. The RAM 43 may also store various programs and data required for the operation of the electronic device 40. The processor 41, ROM 42, and RAM 43 are interconnected via a bus 44. An input / output (I / O) interface 45 is also connected to the bus 44.

[0128] Multiple components in electronic device 40 are connected to I / O interface 45, including: input unit 46, such as keyboard, mouse, etc.; output unit 47, such as various types of monitors, speakers, etc.; storage unit 48, such as disk, optical disk, etc.; and communication unit 49, such as network card, modem, wireless transceiver, etc. Communication unit 49 allows electronic device 40 to exchange information / data with other devices through computer networks such as the Internet and / or various telecommunications networks.

[0129] Processor 41 can be a variety of general-purpose and / or special-purpose processing components with processing and computing capabilities. Some examples of processor 41 include, but are not limited to, a central processing unit (CPU), a graphics processing unit (GPU), various special-purpose artificial intelligence (AI) computing chips, various processors running machine learning model algorithms, a digital signal processor (DSP), and any suitable processor, controller, microcontroller, etc. Processor 41 performs the various methods and processes described above, such as the BET surface area determination method.

[0130] In some embodiments, the BET surface area determination method may be implemented as a computer program tangibly contained in a computer-readable storage medium, such as storage unit 48. In some embodiments, part or all of the computer program may be loaded and / or mounted on electronic device 40 via ROM 42 and / or communication unit 49. When the computer program is loaded into RAM 43 and executed by processor 41, one or more steps of the BET surface area determination method described above may be performed. Alternatively, in other embodiments, processor 41 may be configured to perform the BET surface area determination method by any other suitable means (e.g., by means of firmware).

[0131] Various embodiments of the systems and techniques described above herein can be implemented in digital electronic circuit systems, integrated circuit systems, field-programmable gate arrays (FPGAs), application-specific integrated circuits (ASICs), application-specific standard products (ASSPs), system-on-a-chip (SoC) systems, complex programmable logic devices (CPLDs), computer hardware, firmware, software, and / or combinations thereof. These various embodiments may include implementations in one or more computer programs that can be executed and / or interpreted on a programmable system including at least one programmable processor, which may be a dedicated or general-purpose programmable processor, capable of receiving data and instructions from a storage system, at least one input device, and at least one output device, and transmitting data and instructions to the storage system, the at least one input device, and the at least one output device.

[0132] Computer programs used to implement the methods of the present invention may be written in any combination of one or more programming languages. These computer programs may be provided to a processor of a general-purpose computer, a special-purpose computer, or other programmable data processing device, such that when executed by the processor, the computer programs cause the functions / operations specified in the flowcharts and / or block diagrams to be performed. The computer programs may be executed entirely on a machine, partially on a machine, or as a standalone software package, partially on a machine and partially on a remote machine, or entirely on a remote machine or server.

[0133] The computer equipment provided above can be used to execute the BET specific surface area determination method provided in any of the above embodiments, and has the corresponding functions and beneficial effects.

[0134] Example 5

[0135] In the context of this invention, the computer-readable storage medium may be a tangible medium, and the computer-executable instructions, when executed by a computer processor, are used to perform a BET surface area determination method, the method comprising:

[0136] Multiple candidate fitting data intervals are selected from the gas adsorption test data of the current product, and the fitting value of the monolayer saturated adsorption capacity is determined by each candidate fitting data interval. The candidate fitting data interval includes multiple continuous gas adsorption test data.

[0137] Based on the BET adsorption two constant equation, the theoretical value of the relative pressure of the monolayer covering corresponding to each fitted value of the monolayer saturated adsorption capacity is determined, and based on the adsorption isotherm of the current product, the actual value of the relative pressure corresponding to each fitted value of the monolayer saturated adsorption capacity is determined.

[0138] Based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the single-layer cover, the fitted value of the target single-layer saturated adsorption capacity is determined, and the specific surface area of ​​the current product is determined using the fitted value of the target single-layer saturated adsorption capacity.

[0139] In the context of this invention, a computer-readable storage medium can be a tangible medium that may contain or store a computer program for use by, or in conjunction with, an instruction execution system, apparatus, or device. A computer-readable storage medium may include, but is not limited to, electronic, magnetic, optical, electromagnetic, infrared, or semiconductor systems, apparatus, or devices, or any suitable combination thereof. Alternatively, a computer-readable storage medium may be a machine-readable signal medium. More specific examples of machine-readable storage media include electrical connections based on one or more wires, portable computer disks, hard disks, random access memory (RAM), read-only memory (ROM), erasable programmable read-only memory (EPROM or flash memory), optical fibers, portable compact disk read-only memory (CD-ROM), optical storage devices, magnetic storage devices, or any suitable combination thereof.

[0140] The computer equipment provided above can be used to execute the BET specific surface area determination method provided in any of the above embodiments, and has the corresponding functions and beneficial effects.

[0141] It is worth noting that in the embodiments of the BET surface area determination device described above, the various units and modules included are only divided according to functional logic, but are not limited to the above division, as long as the corresponding functions can be achieved; in addition, the specific names of each functional unit are only for easy differentiation and are not used to limit the scope of protection of the present invention.

[0142] Note that the above description is merely a preferred embodiment of the present invention and the technical principles employed. Those skilled in the art will understand that the present invention is not limited to the specific embodiments described herein, and various obvious changes, readjustments, and substitutions can be made without departing from the scope of protection of the present invention. Therefore, although the present invention has been described in detail through the above embodiments, the present invention is not limited to the above embodiments, and may include many other equivalent embodiments without departing from the concept of the present invention, the scope of which is determined by the scope of the appended claims.

Claims

1. A method for determining BET specific surface area, characterized in that, include: Multiple candidate fitting data intervals are selected from the gas adsorption test data of the current product, and the fitting value of the monolayer saturated adsorption capacity is determined by each candidate fitting data interval. The candidate fitting data interval includes multiple continuous gas adsorption test data. Based on the BET adsorption two constant equation, the theoretical value of the relative pressure of the monolayer covering corresponding to each fitted value of the monolayer saturated adsorption capacity is determined, and based on the adsorption isotherm of the current product, the actual value of the relative pressure corresponding to each fitted value of the monolayer saturated adsorption capacity is determined. Based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the single-layer cover, the fitted value of the target single-layer saturated adsorption capacity is determined, and the specific surface area of ​​the current product is determined using the fitted value of the target single-layer saturated adsorption capacity. The step of selecting multiple candidate fitting data intervals from the measured gas adsorption data of the current product, and determining the fitting value of the monolayer saturated adsorption capacity using each candidate fitting data interval, includes: Using the measured gas adsorption data of the current product, corresponding BET adsorption constant equation fitting curves and Rouquerol curves are constructed. The fitting data range is then determined from these curves. The BET adsorption constant equation fitting curve is... With relative pressure The changing curve, the Rouquerol curve is With relative pressure The curve shows the changing trend, where Q represents the amount of gas adsorbed and P represents the equilibrium adsorption pressure of the adsorbate gas. This is the saturated vapor pressure of the adsorbate gas; Based on the preset number of fitting points and the range of fitting data, multiple candidate fitting data intervals are determined; For each candidate fitting data interval, the BET constant and the fitted value of monolayer saturated adsorption amount are determined by using the data points in the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation. For each candidate fitting data interval, the method of determining the fitting value of the BET constant and the monolayer saturated adsorption capacity using the data points within the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation includes: Based on preset constraints, for each candidate fitting data interval, the BET constant and the fitted value of monolayer saturated adsorption capacity are determined using the data points within the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation; wherein, the constraints include: The BET constant is positive, the relative pressure value of the data points within the candidate fitting data interval is located in the monotonically increasing region of the Rouquerol curve and is less than or equal to the relative pressure corresponding to the maximum value of the Rouquerol curve, and the fitting linear correlation coefficient is greater than or equal to a preset value.

2. The method according to claim 1, characterized in that, The step of determining the fitted value of the target monolayer saturated adsorption capacity based on the minimum deviation between the actual value of the relative pressure and the theoretical value of the relative pressure of the monolayer cover includes: Determine the minimum deviation between each actual value of relative pressure and the corresponding theoretical value of relative pressure for a single layer of cover; The fitted value of the monolayer saturated adsorption capacity corresponding to the minimum deviation is determined as the fitted value of the target monolayer saturated adsorption capacity.

3. The method according to claim 1, characterized in that, Before determining the fitted value of the target monolayer saturated adsorption capacity based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the monolayer cover, the method further includes: Determine the absolute value of the difference between each actual relative pressure value and the corresponding theoretical relative pressure value of a single-layer cover; The ratio of the absolute value to the corresponding actual relative pressure value is defined as the deviation between the actual relative pressure value and the corresponding theoretical relative pressure value of a single-layer cover.

4. The method according to any one of claims 1-3, characterized in that, Before determining the fitted value of the target monolayer saturated adsorption capacity based on the minimum deviation between the actual relative pressure value and the theoretical relative pressure value of the monolayer cover, the method further includes: From the measured gas adsorption data, determine the candidate fitting data range for the fitting value of the monolayer saturated adsorption capacity corresponding to each actual value of relative pressure; For each relative pressure actual value, the relative pressure actual values ​​that do not belong to the corresponding candidate fitted data interval are removed.

5. The method according to claim 1, characterized in that, The determination of the theoretical value of the relative pressure of the monolayer covering corresponding to the fitted value of the saturated adsorption capacity of each monolayer based on the BET adsorption two-constant equation includes: Based on the BET adsorption two-constant equation, the theoretical value of the monolayer coverage relative pressure corresponding to the fitted value of the monolayer saturation adsorption amount is determined using the BET constant.

6. The method according to claim 1, characterized in that, The method for determining the theoretical value of the relative pressure of monolayer coverage corresponding to each fitted value of monolayer saturation adsorption capacity based on the BET adsorption dual-constant equation, using the BET constant, includes: ； ； in, Fitted value of monolayer saturated adsorption capacity The corresponding theoretical value of relative pressure of a single layer covering, where C is the BET constant corresponding to the fitted value of the single-layer saturated adsorption capacity.

7. A BET specific surface area determination device, characterized in that, include: The fitting value determination module is used to select multiple candidate fitting data intervals from the gas adsorption test data of the current product, and use each candidate fitting data interval to determine the fitting value of the monolayer saturated adsorption capacity, wherein the candidate fitting data interval includes multiple continuous gas adsorption test data. The relative pressure determination module is used to determine the theoretical value of the relative pressure of the monolayer coverage corresponding to each fitted value of the monolayer saturated adsorption capacity based on the BET adsorption two constant equation, and to determine the actual value of the relative pressure corresponding to each fitted value of the monolayer saturated adsorption capacity based on the adsorption isotherm of the current product. The specific surface area determination module is used to determine the target monolayer saturated adsorption capacity fitting value based on the minimum deviation between the actual value of the relative pressure and the theoretical value of the monolayer coverage relative pressure, and to determine the specific surface area of ​​the current product using the target monolayer saturated adsorption capacity fitting value. The fitted value determination module includes: The range determination unit is used to construct corresponding BET adsorption two-constant equation fitting curves and Rouquerol curves using the measured gas adsorption data of the current product, and to determine the fitting data range from the BET adsorption two-constant equation fitting curves and Rouquerol curves, wherein the BET adsorption two-constant equation fitting curve is... With relative pressure The changing curve, the Rouquerol curve is With relative pressure The curve shows the changing trend, where Q represents the amount of gas adsorbed and P represents the equilibrium adsorption pressure of the adsorbate gas. This is the saturated vapor pressure of the adsorbate gas; The data selection unit is used to determine multiple candidate fitting data intervals based on a preset number of fitting points and the fitting data range; The fitting unit is used to determine the fitting value of BET constant and monolayer saturated adsorption amount for each candidate fitting data interval by using the data points in the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation. The step of determining the BET constant and monolayer saturated adsorption capacity fitting value for each candidate fitting data interval using the data points within the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation includes: based on preset constraints, determining the BET constant and monolayer saturated adsorption capacity fitting value for each candidate fitting data interval using the data points within the current candidate fitting data interval and the linear regression model of the BET adsorption two constant equation; wherein the constraints include: the BET constant is positive, the relative pressure value of the data points within the candidate fitting data interval is located in the monotonically increasing region of the Rouquerol curve and is less than or equal to the relative pressure corresponding to the maximum value in the Rouquerol curve, and the fitting linear correlation coefficient is greater than or equal to a preset value.

8. An electronic device, characterized in that, The electronic device includes: At least one processor; and A memory communicatively connected to the at least one processor; wherein, The memory stores a computer program that can be executed by the at least one processor to enable the at least one processor to perform the BET specific surface area determination method according to any one of claims 1-6.

9. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores computer instructions that cause a processor to execute the BET surface area determination method according to any one of claims 1-6.

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