Physicochemical property model for quantitatively characterizing covalent bonds based on spectral data coupling and online characterization system and memory thereof

Abstract

The invention discloses a physico-chemical property model for quantitatively characterizing covalent bonds based on spectral data coupling and an online characterization system and a memory thereof. The method comprises the following steps: acquiring standard spectral data of a target covalent bond and corresponding physicochemical property data, establishing a spectrum-physicochemical property database, constructing a power-law relation function model dominated by a key index according to the database, inputting the spectral data of a sample to be detected into the model, and acquiring corresponding physicochemical property data, then verifying the physicochemical property data, and merging the verified data into a reference database; the system containing the computer program provided based on the model can effectively solve the technical problems that in the prior art, the covalent bond physicochemical property calculation amount is huge, consumed time is long, and conventional spectral analysis can only be qualitatively or semi-qualitatively analyzed, the physicochemical property data of the covalent bond can be rapidly and accurately calculated through covalent bond spectral data, and the covalent bond quality is improved. The on-line detection requirement of the covalent bond can be met.

Description

Technical Field

[0001] This invention relates to a physicochemical property characterization model for covalent bonds, specifically to a quantitative characterization model for covalent bonds based on spectral data coupling, and its online characterization system and memory, belonging to the field of materials analysis technology. Background Technology

[0002] Covalent bonds are among the most common and important chemical bonds in nature, and their properties and dynamic behavior determine the macroscopic physicochemical characteristics of materials. Therefore, accurately characterizing the microscopic physical properties of covalent bonds under specific conditions, such as bond length, bond energy, and atomic core energy levels, is crucial for research in fields such as chemistry, physics, materials science, geology, and life sciences.

[0003] Currently, taking the HO bond in covalent bonds as an example, the main technical approaches to obtaining its precise physical properties are as follows:

[0004] First, quantum chemical computational methods, particularly density functional theory (DFT). This method, starting from first principles, calculates the electronic structure and related properties of matter by solving the Schrödinger equation, and is considered the "gold standard" for obtaining accurate data. For example, the literature (J. Chem. Phys., 2024, 161, 131102) reports the use of DFT to evaluate the properties of water. However, the fatal flaw of the DFT method lies in its enormous computational cost. Accurate calculations on a system containing HO bonds typically require a powerful computing cluster and can take hours or even days. This extremely high time cost makes it unsuitable for the high-throughput screening or "instant analysis" requirements of modern scientific and industrial applications.

[0005] Second, classical molecular dynamics models, such as the TIP series of water models (e.g., TIP4P / 2005) or force field models (e.g., AMBER), typically treat the lengths of the HO bonds and the HOH bond angles within the molecule as fixed values ​​to simplify calculations; these are known as "rigid bond" models. While these models have been successful in simulating certain macroscopic collective behaviors (such as the density of water), they neglect the inherent flexibility and dynamic changes of HO bonds in response to external perturbations (such as temperature, pressure, electric fields, and solvation environments). Therefore, when it is necessary to accurately describe physicochemical phenomena closely related to changes in the HO bonds themselves and the coupling of intramolecular and intermolecular interactions, such as the anomalous properties of water (Mpemba effect, re-icing, floating ice, etc.) or the behavior of water in confined spaces, the calculation results of rigid bond models will produce fundamental differences from experimental measurements.

[0006] Third, experimental spectroscopic analysis methods, such as Raman spectroscopy and Fourier transform infrared (FTIR) spectroscopy. These spectroscopic techniques are powerful tools for detecting the stretching vibrations of HO bonds, and can sensitively reflect the chemical environment of the HO bonds. However, traditional spectroscopic analysis mostly remains at the qualitative or semi-quantitative level. Researchers usually infer the strength of the hydrogen bond network and the phase of the substance by analyzing the peak position, peak intensity, and peak width of vibrational peaks, but there is a lack of a universal model and practical tool that can accurately measure easily measurable spectral characteristics (such as vibrational frequency ωH, in cm⁻¹). -1 It can be directly and accurately converted into quantitative microscopic physical parameters, such as bond length (unit Å) and bond energy (unit eV).

[0007] In summary, existing technologies exhibit a significant "data gap" in characterizing the properties of HO bonds: high-precision theoretical calculation methods are too time-consuming and inaccurate, failing to enable real-time analysis; while rapid experimental spectroscopic methods lack direct quantitative interpretation tools. Other types of covalent bonds also suffer from the aforementioned common problems. Therefore, there is an urgent need in this field for a new technical solution that can bridge experimental spectroscopic data and microscopic physical properties, enabling rapid, low-cost, and high-precision quantitative characterization of covalent bonds. Summary of the Invention

[0008] To address the problems existing in the prior art, the first objective of this invention is to provide a model for quantitatively characterizing the physicochemical properties of covalent bonds based on spectral data coupling. This model is based on the correspondence between the interatomic interaction potential energy curves of covalent bonds and their various physicochemical property data, thereby constructing a unified power-law relationship dominated by the bond index. This enables rapid and accurate calculation of the physicochemical properties of covalent bonds using spectral data. The model has advantages such as simple structure, low computational power requirement, fast response speed, and accurate calculation results, and can meet the requirements for online detection of covalent bonds.

[0009] A second objective of this invention is to provide a computer-readable storage device containing a computer program that implements the above-described uniformity control method, which can be read and executed.

[0010] The third objective of this invention is to provide an online characterization system for the physicochemical properties of covalent bonds. Based on the excellent response rate and accuracy of the aforementioned model, this system can achieve online testing of the physicochemical properties of covalent bonds. To a certain extent, it can replace in-situ characterization tests such as in-situ infrared spectroscopy and in-situ XPS. This process only requires a conventional spectrometer and a computer, significantly reducing equipment costs. Furthermore, it can simultaneously output multiple physicochemical property data points without the need for subsequent analysis, calculations, and result conversion, truly achieving "real-time" analysis of the physicochemical properties of covalent bonds.

[0011] To achieve the above technical objectives, this invention provides a model for quantitatively characterizing the physicochemical properties of covalent bonds based on spectral data coupling, comprising:

[0012] Step S1: Obtain the standard spectral data of the target covalent bond and its corresponding physicochemical property data, and establish a spectral-physicochemical property database;

[0013] Step S2: Based on the spectral-physicochemical property database, construct a power-law relationship function model dominated by bond exponents based on the interatomic potential energy curve relationship:

[0014] Step S3: Input the spectral data of the sample to be tested into the power-law relationship function model above to obtain its corresponding physicochemical property data;

[0015] Step S4: Verify the physicochemical property data obtained in step S3 through experiments or quantum chemical calculations, and merge the verified data into a reference database.

[0016] This invention starts with the relationship of interatomic potential energy curves, constructing a series of seemingly independent physical quantities such as the vibrational frequency, bond length, bond energy, and atomic core energy level of covalent bonds, and showing that their changes all follow a unified power-law relationship dominated by the normalized bond length and with the bond index as the core parameter. Moreover, only a set of standard spectral data of the target covalent bond and its corresponding physicochemical property data are needed to accurately establish the above power-law relationship, realizing a concise and accurate mathematical description between covalent bond spectral measurement data and multiple microscopic physical quantities that are difficult to measure directly.

[0017] As a preferred embodiment, the spectral data is one of Raman scattering spectroscopy, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy.

[0018] As a preferred embodiment, the physicochemical properties are at least one of the following: covalent bond length, bond energy, stiffness, toughness, 1s core energy level of oxygen atom, and nonbonded distance.

[0019] As a preferred embodiment, the construction process of the power-law relationship function model is as follows: based on the correlation between the zero-order phase of the interatomic interaction potential energy curve, the divalent phase near the equilibrium point of the curve, and their corresponding physicochemical properties, a unified power-law relationship is established, the expression of which is:

[0020] Formula 1: ;

[0021] In Equation 1, For physical and chemical properties, Given the physicochemical properties under a known reference state, For bond length, Given the bond length in the reference state, To normalize bond length, It is the key index.

[0022] As a preferred embodiment, the calculation process for the normalized bond length C is as follows:

[0023] Formula 2: ;

[0024] In Equation 2, The vibrational frequencies of the target covalent bonds in standard spectral data. The pre-defined bulk reference state vibrational frequency for the target covalent bond. The reference zero point of the vibration frequency is preset for the target covalent bond.

[0025] As a preferred option, the bond index The calculation process is as follows:

[0026] Formula 3: ;

[0027] Formula 4: ;

[0028] In equations 3 and 4, For the target covalent bond energy, The bulk reference state bond energy for the target covalent bond.

[0029] The interatomic interaction potential energy curve of a covalent bond determines its various physical properties. The zeroth-order term (potential well depth) of this potential energy curve is directly related to the bond binding energy (EH), and the change in bond energy is proportional to the shift of the atomic core energy level (such as the O 1s core energy level E1s of an oxygen atom). The second-order term (curvature) of the potential energy curve near the equilibrium point determines the force constant of the bond, and thus determines the resonant frequency of its spectrum. Therefore, based on the above principles, this invention constructs a unified power-law relationship dominated by the normalized bond length and with the bond index as the core parameter, to realize the mathematical description between the resonant frequency of the covalent bond spectrum and its physicochemical properties.

[0030] As a preferred embodiment, the experimental method is at least one of Raman scattering spectroscopy, X-ray photoelectron spectroscopy, and infrared spectroscopy.

[0031] As a preferred option, the quantum chemical calculation is a density functional theory calculation.

[0032] The present invention also provides a computer memory containing a computer program that can implement the above-described model for quantitative characterization of the physicochemical properties of covalent bonds based on spectral data coupling.

[0033] The present invention also provides an online characterization system for the physical and chemical properties of covalent bonds, comprising: a programmable logic controller (100), a central processing unit (200), and a readable memory (300) as described in claim 7.

[0034] As a preferred embodiment, the programmable logic controller (100) collects production process data and inputs it into the central processing unit (200) and executes the computer program on the readable memory (300) to obtain and output the physical and chemical properties of covalent bonds.

[0035] Compared with the prior art, the beneficial technical effects of the technical solution of the present invention are as follows:

[0036] 1) The model provided by this invention is based on the correspondence between the interatomic interaction potential energy curve of covalent bonds and their various physicochemical property data, and then constructs a unified power-law relationship dominated by the bond index, thereby realizing the rapid and accurate calculation of physicochemical property data through covalent bond spectral data; the model has the advantages of simple structure, low computing power required, fast response speed and accurate calculation results, and can meet the requirements of online detection of covalent bonds;

[0037] 2) The technical solution provided by this invention is applicable to the rapid characterization of the physicochemical properties of covalent bonds in various phases and environments. It can shorten the quantum chemical calculation process that requires several hours or even days in the prior art to instantaneous completion. It can also quantitatively and accurately describe the anomalous behaviors of covalent bonds under specific conditions, such as negative compressibility (elongation under pressure) and negative thermal expansion (contraction under heating).

[0038] 3) In the technical solution provided by the present invention, based on the excellent response rate and accuracy of the above model, online testing of the physicochemical properties of covalent bonds can be realized. To a certain extent, it can replace in-situ characterization tests such as in-situ infrared and in-situ XPS. This process can be realized with only conventional spectrometers and computers, which greatly reduces equipment costs. It can also output multiple physicochemical property data at the same time without the need for subsequent analysis, calculation and result conversion, and truly realizes the "real-time" analysis of the physicochemical properties of covalent bonds. Attached Figure Description

[0039] Figure 1 This is a flowchart illustrating the calculation process of the model provided in this embodiment of the invention.

[0040] Figure 2 This is a schematic diagram illustrating the relationship between normalized bond length and normalized bond energy in the model provided in this embodiment of the invention.

[0041] Figure 3 This is a schematic diagram illustrating the relationship between the physicochemical property Q and the normalized bond length C of the model provided in this embodiment of the invention.

[0042] Figure 4 The graph shows the calculation results of multiple physical properties of the model provided in the embodiments of the present invention as a function of vibration frequency;

[0043] Figure 5The diagram shows the water sample analysis results of the model provided in this embodiment of the invention at different temperatures. Detailed Implementation

[0044] To provide a clearer understanding of the technical features, objectives, and effects of the present invention, specific embodiments are now described in detail with reference to the accompanying drawings. It should be understood that the following specific embodiments are for illustrative purposes only and are not intended to limit the scope of protection of the present invention.

[0045] This invention provides a model for quantitative characterization of the physicochemical properties of covalent bonds based on spectral data coupling, comprising:

[0046] Step S1: Obtain the standard spectral data of the target covalent bond and its corresponding physicochemical property data, and establish a spectral-physicochemical property database;

[0047] Step S2: Based on the spectral-physicochemical property database, construct a power-law relationship function model dominated by bond exponents based on the interatomic potential energy curve relationship:

[0048] Step S3: Input the spectral data of the sample to be tested into the power-law relationship function model above to obtain its corresponding physicochemical property data;

[0049] Step S4: Verify the physicochemical property data obtained in step S3 through experiments or quantum chemical calculations, and merge the verified data into a reference database.

[0050] As a preferred embodiment, the spectral data is one of Raman scattering spectroscopy, Fourier transform infrared spectroscopy, X-ray diffraction, and X-ray photoelectron spectroscopy.

[0051] As a preferred embodiment, the physicochemical properties are at least one of the following: covalent bond length, bond energy, stiffness, toughness, 1s core energy level of oxygen atom, and nonbonded distance.

[0052] As a preferred embodiment, the construction process of the power-law relationship function model is as follows: based on the correlation between the zero-order phase of the interatomic interaction potential energy curve, the divalent phase near the equilibrium point of the curve, and their corresponding physicochemical properties, a unified power-law relationship is established, the expression of which is:

[0053] Formula 1: ;

[0054] In Equation 1, For physical and chemical properties, Given the physicochemical properties under a known reference state, For bond length, Given the bond length in the reference state, To normalize bond length, It is the key index.

[0055] As a preferred embodiment, the calculation process for the normalized bond length C is as follows:

[0056] Formula 2: ;

[0057] In Equation 2, The vibrational frequencies of the target covalent bonds in standard spectral data. The pre-defined bulk reference state vibrational frequency for the target covalent bond. The reference zero point of the vibration frequency is preset for the target covalent bond.

[0058] As a preferred option, the bond index The calculation process is as follows:

[0059] Formula 3: ;

[0060] Formula 4: ;

[0061] In equations 3 and 4, For the target covalent bond energy, The bulk reference state bond energy for the target covalent bond.

[0062] As a preferred embodiment, the experimental method is at least one of X-ray diffraction, X-ray photoelectron spectroscopy, and infrared spectroscopy.

[0063] As a preferred option, the quantum chemical calculation is a density functional theory calculation.

[0064] To more prominently demonstrate the technical features and beneficial effects of the technical solution provided by this invention, the following embodiments are illustrated using specific HO bonds. It should be noted that the following description does not limit the above method to HO bonds. Any covalent bond, such as NH bonds, CH bonds, SH bonds, etc., can be modeled according to the above method to achieve a mathematical description between their respective spectral data and physicochemical properties.

[0065] Through theoretical derivation and calibration of a large amount of experimental data, this invention has determined the following core parameters of the HO bond:

[0066] Key index =2.3683, HO bond vibration frequency reference zero point = 1628 cm -1 O 1s core energy level reference zero point = 508.2 eV, volume vibration frequency = 3200 cm -1 Body phase bond length = 1.0004 Å, bulk bond energy = 3.97 eV, bulk O 1s core energy level = 532.80 eV;

[0067] Specifically, calculate the bond length of the HO bond. The process is as follows:

[0068] ;

[0069] Calculate the bond energy of the HO bond. :

[0070] ;

[0071] Calculate the O 1s core energy level :

[0072] ;

[0073] Calculate the O:H nonbonded distance :

[0074] ;

[0075] in; and These are other preset parameters. = 1.0004 Å, = 1.6946 Å.

[0076] Example 1

[0077] This embodiment analyzes the standard phase water, and the process is as follows:

[0078] 1) Raman spectroscopy measurements were performed on standard water at ambient temperature. The main Raman peak was located at... =3200cm -1 .

[0079] 2) =3200 cm -1 The input is fed into the above model, and the calculation process is as follows:

[0080] ;

[0081] but, =1.0004 Å, 3.97 eV 532.80 eV;

[0082] The above calculation results are in high agreement with the standard bulk water properties, verifying the accuracy of the model.

[0083] Example 2

[0084] This embodiment is exactly the same as Embodiment 1, except that the analysis of the "skin water" at the air-sea interface is different. =3450 cm -1 .

[0085] Calculations show that =0.9350 Å, 4.66 eV 537.07 eV, this result can intuitively represent the physical fact that the HO bonds in the interfacial water molecules are enhanced.

[0086] Example 3

[0087] This embodiment is exactly the same as Embodiment 1, except that the analysis of Al(OH)3 crystal shows that the Raman spectrum of Al(OH)3 contains multiple HO vibration peaks, corresponding to HO bonds in different local chemical environments in the crystal lattice. One of these peaks is located at 3619 cm⁻¹. -1 For example, by inputting it into the above model, we get... =0.898 Å, 5.13 eV, which indicates that the model provided by this invention can distinguish and quantitatively characterize the HO bond properties in different microenvironments of complex solid materials.

[0088] Furthermore, the present invention also provides a related reference database, which is pre-calculated using the aforementioned core formula for a commonly used... The frequency range was calculated and generated, and some of the data is shown in Table 1.

[0089]

[0090]

[0091] Through this database, when a user enters a... When the value is obtained, the model can directly search the database or perform interpolation calculations to instantly obtain the corresponding physical properties, thereby quickly determining its existence form and cause. To a certain extent, it can replace in-situ characterization tests, such as in-situ infrared and in-situ XPS. Furthermore, such as Figure 4 As shown, the database can also be presented to users in the form of a relationship diagram.

[0092] The present invention also provides a computer memory containing a computer program that can implement the above-described model for quantitative characterization of the physicochemical properties of covalent bonds based on spectral data coupling.

[0093] The present invention also provides an online characterization system for the physical and chemical properties of covalent bonds, comprising: a programmable logic controller (100), a central processing unit (200), and a readable memory (300) as described in claim 7.

[0094] As a preferred embodiment, the programmable logic controller (100) collects production process data and inputs it into the central processing unit (200) and executes the computer program on the readable memory (300) to obtain and output the physical and chemical properties of covalent bonds.

[0095] Furthermore, the system implementation of this invention is also diverse. In addition to being standalone software running on a general-purpose computer, it can also be packaged as an online computing web tool, or directly integrated as firmware into the analysis software of a commercial Raman / infrared spectrometer, becoming an advanced, value-added quantitative analysis function module.

Claims

1. A model for quantitatively characterizing the physicochemical properties of covalent bonds based on spectral data coupling, characterized in that, include: Step S1: Obtain the standard spectral data of the target covalent bond and its corresponding physicochemical property data, and establish a spectral-physicochemical property database; Step S2: Based on the spectral-physicochemical property database, construct a power-law relationship function model dominated by bond exponents based on the interatomic potential energy curve relationship: Step S3: Input the spectral data of the sample to be tested into the power-law relationship function model above to obtain its corresponding physicochemical property data; Step S4: Verify the physicochemical property data obtained in step S3 through experiments or quantum chemical calculations, and merge the verified data into a reference database.

2. The physicochemical property model for quantitative characterization of covalent bonds based on spectral data coupling according to claim 1, characterized in that: The spectral data is one of Raman scattering spectroscopy, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy; the physicochemical properties are at least one of covalent bond length, bond energy, stiffness, toughness, 1s core energy level of oxygen atom, and nonbonded distance.

3. The physicochemical property model for quantitative characterization of covalent bonds based on spectral data coupling according to claim 1, characterized in that: The process of constructing the power-law relationship function model is as follows: Based on the correlation between the zero-order phase of the interatomic interaction potential energy curve, the divalent phase near the equilibrium point of the curve, and their corresponding physicochemical properties, a unified power-law relationship is established, the expression of which is: Formula 1: ; In Equation 1, For physical and chemical properties, Given the physicochemical properties under a known reference state, For bond length, Given the bond length in the reference state, To normalize bond length, It is the key index.

4. The physicochemical property model for quantitative characterization of covalent bonds based on spectral data coupling according to claim 3, characterized in that: The calculation process for the normalized bond length C is as follows: Formula 2: ; In Equation 2, The vibrational frequencies of the target covalent bonds in standard spectral data. The pre-defined bulk reference state vibrational frequency for the target covalent bond. The preset vibrational frequency reference zero point for the target covalent bond.

5. The physicochemical property model for quantitative characterization of covalent bonds based on spectral data coupling according to claim 3, characterized in that: The key index The calculation process is as follows: Formula 3: ; Formula 4: ; In equations 3 and 4, For the target covalent bond energy, The bulk reference state bond energy for the target covalent bond.

6. The physicochemical property model for quantitative characterization of covalent bonds based on spectral data coupling according to claim 1, characterized in that: The experimental method is at least one of Raman scattering spectroscopy, X-ray photoelectron spectroscopy, and infrared spectroscopy; the quantum chemical calculation is density functional theory calculation.

7. A computer memory comprising a computer program, characterized in that: The computer program can implement the physicochemical property model of covalent bonds based on the coupling of spectral data as described in any one of claims 1 to 6.

8. An online characterization system for the physicochemical properties of covalent bonds, characterized in that, include: Programmable logic controller (100), central processing unit (200) and readable memory (300) as described in claim 7.

9. The online characterization system for the physicochemical properties of covalent bonds according to claim 8, characterized in that: The programmable logic controller (100) collects production process data and inputs it into the central processing unit (200) and executes the computer program on the readable memory (300) to obtain and output the physical and chemical properties of covalent bonds.

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