Calculation method for quantifying magnesium ion nucleation energy barrier based on density functional theory

Abstract

The invention relates to the technical field of water treatment and crystal separation, in particular to a calculation method, device and equipment for quantifying a magnesium ion nucleation energy barrier based on a density functional theory and a computer readable storage medium, and the method comprises the following steps: constructing an adsorption structure model containing a target crystal surface and hydrated magnesium ions or hydrated calcium ions; based on the adsorption structure model, density functional theory calculation parameters are set, and the adsorption energy of the crystal surface is obtained; using the adsorption structure model to construct crystal nucleus models of different sizes, and obtaining a critical nucleation energy barrier; and based on the adsorption energy and the critical nucleation energy barrier, comparing the numerical difference of the adsorption energy and the critical nucleation energy barrier of the hydrated magnesium ions and the hydrated calcium ions, and obtaining a comparison result of the nucleation thermodynamic difficulty of the hydrated magnesium ions relative to the hydrated calcium ions. By calculating the adsorption energy and critical nucleation energy barrier of magnesium and calcium ions on a specific crystal face, the nucleation difficulty is converted into a comparable quantitative thermodynamic parameter for the first time, and solid and visual evidence is provided theoretically.

Description

TECHNICAL FIELD

[0001] The present application relates to the technical field of water treatment and crystallization separation, and particularly relates to a calculation method and device for quantifying a magnesium ion nucleation energy barrier based on a density functional theory, an electronic device and a computer readable storage medium. BACKGROUND

[0002] In the fields of water treatment, mineral extraction and industrial circulating water, the removal and resource utilization of specific ions in water through induced crystallization is an important technology. Among them, calcium ions are easily separated by forming calcium carbonate or calcium sulfate crystals, while magnesium ions are difficult to effectively nucleate and grow in similar circulating water induced crystallization systems, resulting in low magnesium removal efficiency and restricting the overall process efficiency and efficient reuse of water resources.

[0003] At present, the research on this problem is mostly focused on the macroscopic kinetics level, such as observing the crystallization rate through experiments, analyzing the influence of solution supersaturation or screening different types of crystal modification agents. Although these methods can provide certain process guidance, they lack theoretical tools to quantitatively understand the difficulty of magnesium ion nucleation from the microscopic thermodynamic nature. Density functional theory (DFT) as a powerful first-principles calculation method has been widely used to calculate the adsorption energy of ions on the surface of materials, reaction energy barrier and other key thermodynamic parameters, providing atomic-scale insights into the initial steps of nucleation. However, existing DFT calculation research has not been systematically and quantitatively applied to the analysis of magnesium ion adsorption and nucleation behavior on specific crystal surfaces of typical crystals such as calcium carbonate (such as calcite) or calcium sulfate (such as gypsum), especially lacking direct and comparable thermodynamic parameter calculations with calcium ions under the same theoretical framework. Therefore, there is an urgent need in the art for a theoretical calculation method that can accurately quantify and compare the nucleation energy barriers of magnesium and calcium ions from the atomic-scale thermodynamic perspective, providing reliable theoretical prediction basis for the development of targeted crystal surface modification strategies or high-efficiency additives. SUMMARY

[0004] The present application aims to at least partially solve one of the technical problems in the related art.

[0005] To this end, the first object of the present application is to provide a calculation method for quantifying the nucleation energy barrier of magnesium ions based on the density functional theory, to solve the problem that magnesium ions are difficult to effectively nucleate in the circulating water induced crystallization system in the prior art.

[0006] The second object of the present application is to provide a device.

[0007] The third object of the present application is to provide an electronic device.

[0008] The fourth object of the present application is to provide a computer readable storage medium.

[0009] To achieve the above object, the first aspect of the embodiment of the present application proposes a calculation method for quantifying the nucleation energy barrier of magnesium ions based on density functional theory, comprising: constructing an adsorption structure model containing a target crystal surface and a hydrated magnesium ion or a hydrated calcium ion; setting density functional theory calculation parameters based on the adsorption structure model, and obtaining the adsorption energy of the hydrated magnesium ion or the hydrated calcium ion on the crystal surface; using the adsorption structure model, constructing a crystal nucleus model of different sizes, and obtaining the critical nucleation energy barrier of the hydrated magnesium ion or the hydrated calcium ion forming a heterogeneous crystal nucleus on the crystal surface; based on the adsorption energy and the critical nucleation energy barrier, comparing the numerical differences of the adsorption energy and the critical nucleation energy barrier of the hydrated magnesium ion and the hydrated calcium ion, and obtaining the comparison result of the nucleation thermodynamic difficulty of the hydrated magnesium ion relative to the hydrated calcium ion.

[0010] Preferably, the construction of the adsorption structure model containing the target crystal surface and the hydrated magnesium ion or the hydrated calcium ion comprises: using crystal modeling software to construct a periodic surface supercell model of calcite crystal face or gypsum crystal face; determining a high-symmetry adsorption site on the periodic surface supercell model; constructing and placing an ion model containing a complete hydration shell on the adsorption site to form an initial adsorption structure model.

[0011] Preferably, the setting of the density functional theory calculation parameters based on the adsorption structure model and the obtaining of the adsorption energy of the hydrated magnesium ion or the hydrated calcium ion on the crystal surface comprises: using PBE functional in generalized gradient approximation to handle electronic exchange correlation; using a plane wave basis set and setting an energy cutoff value to expand the wave function; using a dispersion force correction method to handle van der Waals interactions, and performing geometric optimization and electronic structure self-consistent calculation on the adsorption structure model under the set convergence criteria; based on the total energy, isolated surface model energy and isolated hydrated ion model energy obtained by calculation, the adsorption energy is calculated.

[0012] Preferably, the adsorption energy calculation formula is:

[0013] wherein, E is the adsorption energy, Etot is the total energy of the adsorption structure, Esurf is the energy of the isolated surface model, Ehyd is the energy of the isolated hydrated ion model.

[0014] Preferably, the constructing different size crystal nucleus models by using the adsorption structure model, and obtaining the critical nucleation energy barrier of the hydrated magnesium ion or the hydrated calcium ion forming heterogeneous crystal nucleus on the crystal surface comprises: On the adsorption structure model, gradually adding anion and cation pairs matching the surface structure to construct a plurality of heterogeneous crystal nucleus cluster models with increasing size; Performing structure optimization and single-point energy calculation on each crystal nucleus cluster model to obtain total energy; Calculating the formation energy of each size crystal nucleus, and constructing a curve varying with the size of the crystal nucleus, extracting the critical nucleation size and the corresponding maximum formation energy by analyzing the curve, and the maximum formation energy is the critical nucleation energy barrier.

[0015] Preferably, it further comprises: Based on the numerical comparison results of the adsorption energy and the critical nucleation energy barrier, introducing foreign doping ions or organic molecule additives into the crystal surface calculation model to construct a modified surface model; Based on the modified surface model, repeating the calculation of adsorption energy and critical nucleation energy barrier; by comparing the changes of thermodynamic parameters before and after modification, evaluating the promoting effect of the doping ions or organic molecule additives on ion nucleation, and screening nucleation promoters.

[0016] Preferably, the foreign doping ions include strontium ions or barium ions, and the organic molecule additives include citric acid molecules or ethylenediaminetetraacetic acid molecules.

[0017] To achieve the above purpose, the second aspect embodiment of the present application proposes a calculation device for quantifying magnesium ion nucleation energy barrier based on density functional theory, comprising: A model construction module constructs an adsorption structure model containing a target crystal surface and a hydrated magnesium ion or a hydrated calcium ion; An adsorption energy calculation module sets density functional theory calculation parameters based on the adsorption structure model to obtain the adsorption energy of the hydrated magnesium ion or the hydrated calcium ion on the crystal surface; A nucleation energy barrier calculation module uses the adsorption structure model to construct different size crystal nucleus models to obtain the critical nucleation energy barrier of the hydrated magnesium ion or the hydrated calcium ion forming heterogeneous crystal nucleus on the crystal surface; A comparison module compares the numerical difference of the adsorption energy and the critical nucleation energy barrier of the hydrated magnesium ion and the hydrated calcium ion based on the adsorption energy and the critical nucleation energy barrier, and obtains the comparison results of the nucleation thermodynamic difficulty of the hydrated magnesium ion relative to the hydrated calcium ion.

[0018] To achieve the above purpose, the third aspect embodiment of the present application proposes an electronic device, comprising: a processor, and a memory in communication connection with the processor; The memory stores computer-executable instructions; The processor executes the computer-executable instructions stored in the memory to implement the method of any one of the above.

[0019] To achieve the above object, the fourth aspect of the present application provides a computer readable storage medium, comprising computer-executable instructions stored in the computer readable storage medium, the computer-executable instructions are executed by the processor to implement the method of any one of the above.

[0020] The present application provides a calculation method for quantifying the nucleation energy barrier of magnesium ions based on density functional theory. By calculating the accurate adsorption energy of magnesium and calcium ions on specific crystal surfaces and the critical nucleation energy barrier, the nucleation difficulty is converted into comparable quantitative thermodynamic parameters for the first time, providing solid and intuitive evidence in theory. The influence of crystal surface doping such as the introduction or addition of organic molecules on key thermodynamic parameters can be simulated to predict which modification can effectively promote magnesium ion nucleation from the mechanism level, thereby guiding the rational design and screening of subsequent crystal surface modifiers or crystallization promoters, overcoming the high cost and blindness of traditional trial-and-error method for developing additives. Using the DFT calculation method, a reliable correlation is established between the theoretical calculation at the atomic / molecular scale and the macroscopic crystallization process. The thermodynamic parameters obtained by calculation can be directly used to explain and predict the differences in macroscopic crystallization kinetics, providing a pre-experimental theoretical prediction tool and deep mechanism insight for optimizing the magnesium ion separation process in industrial processes such as circulating water treatment.

[0021] Additional aspects and advantages of the present application will be in part apparent and in part pointed out hereinafter. BRIEF DESCRIPTION OF DRAWINGS

[0022] The above and / or additional aspects and advantages of the present application will become apparent and be readily appreciated from the following description, including the accompanying drawings, wherein: Figure 1 Flow chart of the first specific embodiment of the calculation method for quantifying the nucleation energy barrier of magnesium ions based on density functional theory provided by the present application; Figure 2 Structure block diagram of the calculation device for quantifying the nucleation energy barrier of magnesium ions based on density functional theory provided by the embodiment of the present application. DETAILED DESCRIPTION

[0023] The core of this invention is to provide a calculation method, device, electronic device and computer-readable storage medium for quantifying the nucleation energy barrier of magnesium ions based on density functional theory. By calculating the precise adsorption energy and critical nucleation energy barrier of magnesium and calcium ions on specific crystal planes, the invention transforms the difficulty of nucleation into comparable quantitative thermodynamic parameters for the first time, providing solid and intuitive theoretical evidence.

[0024] To enable those skilled in the art to better understand the present invention, the invention will be further described in detail below with reference to the accompanying drawings and specific embodiments. Obviously, the described embodiments are merely 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 are within the scope of protection of the present invention.

[0025] Please refer to Figure 1 , Figure 1 The flowchart illustrates a first specific embodiment of a calculation method for quantifying the magnesium ion nucleation energy barrier based on density functional theory provided by this invention; the specific operation steps are as follows: Step S101: Construct an adsorption structure model that includes the target crystal surface and hydrated magnesium or calcium ions; Step S102: Based on the adsorption structure model, set the density functional theory calculation parameters to obtain the adsorption energy of the hydrated magnesium ion or the hydrated calcium ion on the crystal surface. Step S103: Using the adsorption structure model, construct crystal nucleus models of different sizes to obtain the critical nucleation energy barrier for the formation of heterogeneous crystal nuclei by the hydrated magnesium ions or the hydrated calcium ions on the crystal surface. Step S104: Based on the adsorption energy and the critical nucleation energy barrier, compare the numerical differences between the adsorption energy and the critical nucleation energy barrier of hydrated magnesium ions and hydrated calcium ions to obtain a comparison result of the thermodynamic difficulty of nucleation of hydrated magnesium ions relative to that of hydrated calcium ions.

[0026] Based on the above embodiments, this embodiment will provide a detailed description of step S101: In one embodiment, a periodic surface supercell model of calcite or gypsum crystal faces is constructed using crystal modeling software; highly symmetric adsorption sites are determined on the periodic surface supercell model; and ion models containing complete hydrated shells are constructed and placed on the adsorption sites to form an initial adsorption structure model.

[0027] Specifically, based on the crystal structure of calcite or gypsum surfaces, periodic surface models are constructed using VASP or CASTEP software; Based on the aforementioned periodic surface model, adsorption site models are constructed on the surface, and individual magnesium or calcium ions are placed, taking into account their hydration layer structure (e.g., [Mg(H2O)6]²). + ), generating a surface-ion complex model that includes ion adsorption.

[0028] Based on the above embodiments, this embodiment will provide a detailed description of step S102: In one embodiment, the electron exchange correlation is handled using the PBE functional in the generalized gradient approximation; the wave function is expanded using a plane wave basis set with an energy cutoff value; the van der Waals interaction is handled using a method including dispersion force correction; and the adsorption structure model is geometrically optimized and its electronic structure is self-consistently calculated under the set convergence criteria; the adsorption energy is calculated based on the calculated total energy, the energy of the isolated surface model, and the energy of the isolated hydrated ion model.

[0029] Specifically, based on the surface-ion recombination model, the electron exchange correlation energy is described using the PBE functional in the generalized gradient approximation (GGA), and a plane wave basis set (cutoff energy of 400 eV) and the DFT-D3 method are used to correct van der Waals interactions to generate a DFT calculation parameter system. The formula for calculating the adsorption energy is as follows:

[0030] in, For adsorption energy, The total energy of the adsorption structure, For the energy of the isolated surface model, The energy is for the isolated hydrated ion model.

[0031] Based on the above embodiments, this embodiment will provide a detailed description of step S103: In one embodiment, anion and cation pairs matching the surface structure are gradually added to the adsorption structure model to construct multiple heterogeneous crystal cluster models with increasing sizes; structural optimization and single-point energy calculation are performed on each crystal cluster model to obtain the total energy; the formation energy of each size crystal nucleus is calculated, and a curve of energy changing with the crystal nucleus size is constructed. By analyzing the curve, the critical nucleation size and the corresponding maximum formation energy are extracted, and the maximum formation energy is the critical nucleation energy barrier.

[0032] Specifically, based on the surface-ion composite model and DFT calculation parameter system, by constructing crystal nucleus models of different sizes, the formation energy of the crystal nucleus changes with the size of the crystal nucleus, the critical nucleation energy barrier is extracted, and nucleation energy barrier data of magnesium ions and calcium ions are generated.

[0033] Based on the above embodiments, this embodiment will provide a detailed description of step S104: In one embodiment, a systematic quantitative comparative analysis of the two sets of thermodynamic parameters—the adsorption energy and critical nucleation barrier of hydrated magnesium ions, and the adsorption energy and critical nucleation barrier of hydrated calcium ions—is conducted. By directly calculating and comparing the numerical differences between hydrated magnesium ions and hydrated calcium ions, the relative strength of their initial adsorption stability is obtained. Simultaneously, by directly calculating and comparing the numerical differences between the critical nucleation barriers of hydrated magnesium ions and hydrated calcium ions, the relative difficulty of overcoming the nucleation barrier is obtained. Finally, by combining the quantitative comparison results of the above adsorption energy and critical nucleation barrier, an integrated quantitative comparative conclusion is drawn that can clearly characterize the overall thermodynamic ease or difficulty of nucleation of hydrated magnesium ions relative to hydrated calcium ions on the same crystal surface. Specifically, if the adsorption energy of hydrated magnesium ions is higher than that of hydrated calcium ions, and the critical nucleation barrier of hydrated magnesium ions is significantly greater than that of hydrated calcium ions, then it is thermodynamically and quantitatively confirmed that the nucleation difficulty of hydrated magnesium ions is higher than that of hydrated calcium ions.

[0034] Also includes: Based on the numerical comparison results of the adsorption energy and the critical nucleation energy barrier, a modified surface model is constructed by introducing foreign dopant ions or organic molecular additives into the crystal surface calculation model; wherein, the foreign dopant ions include strontium ions or barium ions, and the organic molecular additives include citric acid molecules or ethylenediaminetetraacetic acid molecules. Based on the modified surface model, the adsorption energy and critical nucleation barrier are repeatedly calculated; by comparing the changes in thermodynamic parameters before and after modification, the promoting effect of the doped ions or organic molecular additives on ion nucleation is evaluated, and nucleation promoters are screened.

[0035] This embodiment provides a calculation method for quantifying the nucleation energy barrier of magnesium ions based on density functional theory (DFT). By calculating the precise adsorption energies and critical nucleation energy barriers of magnesium and calcium ions on specific crystal planes, it transforms the nucleation difficulty into comparable quantitative thermodynamic parameters for the first time, providing solid and intuitive theoretical evidence. Simulating the impact of crystal plane doping, such as the introduction or addition of organic molecules, on key thermodynamic parameters allows for the prediction at the mechanistic level of which modifications can effectively promote magnesium ion nucleation. This guides the rational design and screening of subsequent crystal plane modifiers or crystallization promoters, overcoming the high cost and blind spots of traditional trial-and-error methods for additive development. Using DFT calculations, a reliable correlation is established between theoretical calculations at the atomic / molecular scale and the crystallization process of the macroscopic system. The calculated thermodynamic parameters can be directly used to explain and predict differences in macroscopic crystallization kinetics, providing a theoretical prediction tool and deep mechanistic insights—ahead of experiments—for optimizing magnesium ion separation processes in industrial processes such as circulating water treatment.

[0036] Based on the above embodiments, this embodiment describes the calculation method for quantifying the magnesium ion nucleation energy barrier based on density functional theory, as follows: First, the standard crystal structure of calcite was obtained from an inorganic crystal structure database. Using crystal modeling software, it was cut along its 104 crystal plane to construct a surface supercell model with periodic boundary conditions. The vacuum layer thickness of this surface model was optimized to ensure sufficient vacuum layer perpendicular to the surface to eliminate periodic mirror interactions. Subsequently, potential adsorption sites with high symmetry were identified on the optimized clean surface model. Based on the common coordination structures of ions in aqueous solutions, hexahydrate magnesium ion cluster models representing hydrated magnesium ions and hexahydrate calcium ion cluster models representing hydrated calcium ions were constructed. These hydrated ion cluster models were sequentially placed on designated adsorption sites on the clean surface model, considering the possible bonding directions between ions and surface atoms during initial placement. Preliminary geometric relaxation was performed on the resulting initial composite structure of the surface and hydrated ions to obtain a stable initial adsorption structure model.

[0037] The initial adsorption structure model was imported into first-principles calculation software. The Petef-Böcken-Zehnhof functional under the generalized gradient approximation framework was selected as the electron exchange correlation functional. The cutoff energy of the plane-wave basis set was set to a specific value to ensure energy convergence. To accurately describe possible van der Waals interactions in the system, the dispersion correction method of the third edition of density functional theory was introduced for dispersion correction in the calculation. The projected fused wave method was used to handle ion cores and valence electrons. The Brillouin zone integral used a Monkhorst-Pak grid of appropriate density. First, geometric optimization and self-consistent calculations were performed on the clean surface model, the isolated hydrated magnesium ion cluster model, and the isolated hydrated calcium ion cluster model, respectively, until the forces and energy changes of all atoms were below the set convergence threshold, and their total energies were recorded, denoted as the total energy of the surface model, the total energy of the hydrated magnesium ion, and the total energy of the hydrated calcium ion, respectively. Subsequently, the same geometric optimization and self-consistent calculations were performed on the composite model containing adsorbed ions, and their total energies were recorded, denoted as the total energy of the magnesium adsorption system and the total energy of the calcium adsorption system, respectively. Finally, based on the adsorption energy calculation formula, the adsorption energies of hydrated magnesium ions and hydrated calcium ions on the 104 crystal plane of calcite were calculated, namely the magnesium ion adsorption energy and the calcium ion adsorption energy.

[0038] The optimized stable adsorption structure model, containing a single hydrated magnesium or calcium ion, was used as the starting point for nucleation. Based on this, carbonate anions and calcium or magnesium ion cation pairs were gradually added according to the crystal structure of calcite to simulate the growth process of crystal nuclei on the surface. Each addition of an ion pair constructed a larger-sized heterogeneous crystal cluster model. Independent geometric optimization and single-point energy calculations were performed on all crystal cluster models of different sizes to obtain the total energy of each model. Next, the relative formation energy of each size of crystal nucleus was calculated using the thermodynamic formation energy formula. A nucleation energy barrier curve was plotted with crystal nucleus size on the x-axis and formation energy on the y-axis. Analysis of this curve identified the critical crystal nucleus size at which the formation energy reaches its maximum with increasing size; this maximum value is the critical nucleation energy barrier. Nucleation processes guided by hydrated magnesium and calcium ions were calculated separately to obtain the corresponding critical nucleation energy barriers for magnesium and calcium ions.

[0039] Numerical comparisons were made between the adsorption energies of magnesium and calcium ions, and also between the critical nucleation energy barriers of magnesium and calcium ions. The results show that the adsorption energy of magnesium ions is higher than that of calcium ions, indicating that the adsorption stability of hydrated magnesium ions on the 104 crystal plane of calcite is weaker than that of hydrated calcium ions. Simultaneously, the critical nucleation energy barrier of magnesium ions is significantly greater than that of calcium ions, indicating that the energy barrier required for hydrated magnesium ions to form critical nuclei is much higher than that for hydrated calcium ions. A comprehensive comparison of the thermodynamic parameters of both adsorption and nucleation stages yields a clear conclusion: from a thermodynamic perspective, it is quantitatively confirmed that the nucleation difficulty of hydrated magnesium ions on the 104 crystal plane of calcite is significantly higher than that of hydrated calcium ions. This explains, at the atomic scale, the phenomenon of the difficulty in crystallizing magnesium ions observed in macroscopic experiments.

[0040] Based on the comparison results of nucleation difficulty, simulation screening of the promoter effect was conducted to further explore methods to reduce the nucleation difficulty of magnesium ions. In the initially constructed supercell model of clean calcite with a 104 crystal facet, a single strontium ion replaced a calcium ion on the surface to construct a strontium ion-doped modified surface model. Using this modified surface model as a new starting point, the entire calculation process was repeated: constructing an adsorption structure model of hydrated magnesium ions on the modified surface, calculating its adsorption energy, and further calculating its critical energy barrier for guiding nucleation. The calculation results were compared with the baseline results of the unmodified surface. If the comparison results show that the adsorption energy of magnesium ions after modification is lower than that before modification, and the critical nucleation energy barrier of magnesium ions after modification is lower than that before modification, it indicates that strontium ion doping can thermodynamically enhance the adsorption of hydrated magnesium ions on the surface and reduce its nucleation energy barrier, thus predicting that strontium ions can be a potential nucleation promoter. Similarly, by constructing a surface model adsorbed with citric acid molecules, the above calculations and comparisons were repeated to evaluate the effect of organic additives.

[0041] Please refer to Figure 2 , Figure 2 A structural block diagram of a computational device for quantifying the magnesium ion nucleation energy barrier based on density functional theory, provided in an embodiment of the present invention; the specific device may include: Model building module 100 constructs an adsorption structure model that includes the target crystal surface and hydrated magnesium or calcium ions. The adsorption energy calculation module 200, based on the adsorption structure model, sets density functional theory calculation parameters to obtain the adsorption energy of the hydrated magnesium ion or the hydrated calcium ion on the crystal surface. The nucleation barrier calculation module 300 uses the adsorption structure model to construct crystal nucleus models of different sizes and obtains the critical nucleation barrier for the formation of heterogeneous crystal nuclei by the hydrated magnesium ions or the hydrated calcium ions on the crystal surface. The comparison module 400 compares the adsorption energies and critical nucleation barriers of hydrated magnesium ions and hydrated calcium ions based on the adsorption energy and the critical nucleation barrier, and obtains a comparison result of the nucleation thermodynamic difficulty of hydrated magnesium ions relative to hydrated calcium ions.

[0042] This embodiment provides a computational device for quantifying the magnesium ion nucleation barrier based on density functional theory. This device is used to implement the aforementioned computational method for quantifying the magnesium ion nucleation barrier based on density functional theory. Therefore, the specific implementation of the computational device for quantifying the magnesium ion nucleation barrier based on density functional theory can be found in the embodiment section of the computational method for quantifying the magnesium ion nucleation barrier based on density functional theory mentioned above. For example, the model building module 100, the adsorption energy calculation module 200, the nucleation barrier calculation module 300, and the comparison module 400 are used to implement steps S101, S102, S103, and S104 in the aforementioned computational method for quantifying the magnesium ion nucleation barrier based on density functional theory, respectively. Therefore, the specific implementation can be referred to the description of the corresponding embodiments, which will not be repeated here.

[0043] To implement the above embodiments, this application also proposes an electronic device, including: a processor and a memory communicatively connected to the processor; the memory stores computer execution instructions; the processor executes the computer execution instructions stored in the memory to implement the method provided in the foregoing embodiments.

[0044] To implement the above embodiments, this application also proposes a computer-readable storage medium storing computer-executable instructions, which, when executed by a processor, are used to implement the methods provided in the foregoing embodiments.

[0045] To implement the above embodiments, this application also proposes a computer program product, including a computer program that, when executed by a processor, implements the methods provided in the foregoing embodiments.

[0046] The collection, storage, use, processing, transmission, provision, and disclosure of user personal information involved in this application all comply with the provisions of relevant laws and regulations and do not violate public order and good morals.

[0047] It should be noted that personal information collected from users should be used for legitimate and reasonable purposes and should not be shared or sold outside of these legitimate uses. Furthermore, such collection / sharing should only be conducted after receiving the user's informed consent, including but not limited to notifying the user to read the user agreement / user notice and sign an agreement / authorization that includes authorization of relevant user information before the user uses the function. In addition, any necessary steps must be taken to protect and safeguard access to such personal information data and ensure that others with access to personal information data comply with their privacy policies and procedures.

[0048] This application is intended to provide an implementation scheme for users to selectively prevent the use or access to their personal information data. Specifically, this disclosure is intended to provide hardware and / or software to prevent or block access to such personal information data. Once personal information data is no longer needed, risks can be minimized by restricting data collection and deleting data. Furthermore, where applicable, such personal information is de-identified to protect user privacy.

[0049] In the foregoing descriptions of the embodiments, the terms "one embodiment," "some embodiments," "example," "specific example," or "some examples," etc., refer to specific features, structures, materials, or characteristics described in connection with that embodiment or example, which are included in at least one embodiment or example of this application. In this specification, the illustrative expressions of the above terms do not necessarily refer to the same embodiment or example. Furthermore, the specific features, structures, materials, or characteristics described may be combined in any suitable manner in one or more embodiments or examples. Moreover, without contradiction, those skilled in the art can combine and integrate the different embodiments or examples described in this specification, as well as the features of different embodiments or examples.

[0050] Furthermore, the terms "first" and "second" are used for descriptive purposes only and should not be construed as indicating or implying relative importance or implicitly specifying the number of technical features indicated. Thus, a feature defined as "first" or "second" may explicitly or implicitly include at least one of that feature. In the description of this application, "multiple" means at least two, such as two, three, etc., unless otherwise explicitly specified.

[0051] Any process or method description in the flowchart or otherwise herein can be understood as representing a module, segment, or portion of code comprising one or more executable instructions for implementing custom logic functions or processes, and the scope of the preferred embodiments of this application includes additional implementations in which functions may be performed not in the order shown or discussed, including substantially simultaneously or in reverse order depending on the functions involved, as should be understood by those skilled in the art to which embodiments of this application pertain.

[0052] The logic and / or steps represented in the flowchart or otherwise described herein, for example, can be considered as a sequenced list of executable instructions for implementing logical functions, and can be embodied in any computer-readable medium for use by, or in conjunction with, an instruction execution system, apparatus, or device (such as a computer-based system, a processor-included system, or other system that can fetch and execute instructions from, an instruction execution system, apparatus, or device). For the purposes of this specification, "computer-readable medium" can be any means that can contain, store, communicate, propagate, or transmit programs for use by, or in conjunction with, an instruction execution system, apparatus, or device. More specific examples (a non-exhaustive list) of computer-readable media include: an electrical connection having one or more wires (electronic device), a portable computer disk drive (magnetic device), random access memory (RAM), read-only memory (ROM), erasable and editable read-only memory (EPROM or flash memory), fiber optic devices, and portable optical disc read-only memory (CDROM). Alternatively, the computer-readable medium may be paper or other suitable media on which the program can be printed, since the program can be obtained electronically, for example, by optically scanning the paper or other medium, followed by editing, interpreting, or otherwise processing as necessary, and then stored in a computer memory.

[0053] It should be understood that various parts of this application can be implemented using hardware, software, firmware, or a combination thereof. In the above embodiments, multiple steps or methods can be implemented using software or firmware stored in memory and executed by a suitable instruction execution system. For example, if implemented in hardware as in another embodiment, it can be implemented using any one or a combination of the following techniques known in the art: discrete logic circuits having logic gates for implementing logical functions on data signals, application-specific integrated circuits (ASICs) having suitable combinational logic gates, programmable gate arrays (PGAs), field-programmable gate arrays (FPGAs), etc.

[0054] Those skilled in the art will understand that all or part of the steps of the methods in the above embodiments can be implemented by a program instructing related hardware. The program can be stored in a computer-readable storage medium, and when executed, the program includes one or a combination of the steps of the method embodiments.

[0055] Furthermore, the functional units in the various embodiments of this application can be integrated into a processing module, or each unit can exist physically separately, or two or more units can be integrated into a module. The integrated module can be implemented in hardware or as a software functional module. If the integrated module is implemented as a software functional module and sold or used as an independent product, it can also be stored in a computer-readable storage medium.

[0056] The storage medium mentioned above can be a read-only memory, a disk, or an optical disk, etc. Although embodiments of this application have been shown and described above, it is understood that the above embodiments are exemplary and should not be construed as limiting this application. Those skilled in the art can make changes, modifications, substitutions, and variations to the above embodiments within the scope of this application.

Claims

1. A calculation method for quantifying the magnesium ion nucleation energy barrier based on density functional theory, characterized in that, include: Construct an adsorption structure model that includes the target crystal surface and hydrated magnesium or calcium ions; Based on the adsorption structure model, density functional theory calculation parameters are set to obtain the adsorption energy of the hydrated magnesium ions or the hydrated calcium ions on the crystal surface. Using the adsorption structure model, crystal nucleus models of different sizes were constructed to obtain the critical nucleation energy barrier for the formation of heterogeneous crystal nuclei by the hydrated magnesium ions or the hydrated calcium ions on the crystal surface. Based on the adsorption energy and the critical nucleation energy barrier, the numerical differences between the adsorption energy and critical nucleation energy barrier of hydrated magnesium ions and hydrated calcium ions are compared to obtain the comparison results of the thermodynamic difficulty of nucleation of hydrated magnesium ions relative to that of hydrated calcium ions.

2. The calculation method for quantifying the magnesium ion nucleation energy barrier based on density functional theory according to claim 1, characterized in that, The construction of the adsorption structure model, which includes the target crystal surface and hydrated magnesium or calcium ions, includes: Periodic surface supercell models of calcite or gypsum crystal faces were constructed using crystal modeling software. Highly symmetric adsorption sites were identified on the periodic surface supercell model. Ion models containing complete hydration shells were constructed and placed at the adsorption sites to form the initial adsorption structure model.

3. The calculation method for quantifying the magnesium ion nucleation energy barrier based on density functional theory according to claim 1, characterized in that, The step of obtaining the adsorption energy of hydrated magnesium ions or hydrated calcium ions on the crystal surface by setting density functional theory calculation parameters based on the adsorption structure model includes: The PBE functional in the generalized gradient approximation is used to handle electron exchange correlation. The wave function is expanded using a plane wave basis set and an energy cutoff value is set. The van der Waals interactions are handled using a method that includes dispersion force correction. Under a set convergence criterion, the adsorption structure model is geometrically optimized and its electronic structure is self-consistently calculated. Based on the calculated total energy, the energy of the isolated surface model, and the energy of the isolated hydrated ion model, the adsorption energy is calculated.

4. The calculation method for quantifying the magnesium ion nucleation energy barrier based on density functional theory according to claim 3, characterized in that, The formula for calculating the adsorption energy is: in, For adsorption energy, The total energy of the adsorption structure, For the energy of the isolated surface model, The energy is for the isolated hydrated ion model.

5. The calculation method for quantifying the magnesium ion nucleation energy barrier based on density functional theory according to claim 1, characterized in that, The step of using the adsorption structure model to construct crystal nucleus models of different sizes and obtaining the critical nucleation energy barrier for the formation of heterogeneous crystal nuclei by the hydrated magnesium ions or the hydrated calcium ions on the crystal surface includes: On the adsorption structure model, anion and cation pairs matching the surface structure are gradually added to construct multiple heterogeneous crystal cluster models with increasing size; For each of the crystal cluster models, structural optimization and single-point energy calculation are performed to obtain the total energy; The formation energy of each crystal nucleus size is calculated, and a curve showing the change of energy with the crystal nucleus size is constructed. By analyzing the curve, the critical nucleation size and the corresponding maximum formation energy are extracted. The maximum formation energy is the critical nucleation energy barrier.

6. The calculation method for quantifying the magnesium ion nucleation energy barrier based on density functional theory according to claim 1, characterized in that, Also includes: Based on the numerical comparison results of the adsorption energy and the critical nucleation energy barrier, a modified surface model is constructed by introducing foreign dopant ions or organic molecular additives into the crystal surface calculation model. Based on the modified surface model, the adsorption energy and critical nucleation barrier are repeatedly calculated; by comparing the changes in thermodynamic parameters before and after modification, the promoting effect of the doped ions or organic molecular additives on ion nucleation is evaluated, and nucleation promoters are screened.

7. The calculation method for quantifying the magnesium ion nucleation energy barrier based on density functional theory according to claim 6, characterized in that, The foreign dopant ions include strontium ions or barium ions, and the organic molecular additives include citric acid molecules or ethylenediaminetetraacetic acid molecules.

8. A computing device for quantifying the energy barrier of magnesium ion nucleation based on density functional theory, characterized in that, include: The model building module constructs an adsorption structure model that includes the target crystal surface and hydrated magnesium or calcium ions. The adsorption energy calculation module, based on the adsorption structure model, sets density functional theory calculation parameters to obtain the adsorption energy of the hydrated magnesium ions or the hydrated calcium ions on the crystal surface. The nucleation barrier calculation module uses the adsorption structure model to construct crystal nucleus models of different sizes and obtain the critical nucleation barrier for the formation of heterogeneous crystal nuclei by the hydrated magnesium ions or the hydrated calcium ions on the crystal surface. The comparison module compares the adsorption energies and critical nucleation barriers of hydrated magnesium ions and hydrated calcium ions based on the adsorption energy and the critical nucleation barrier, and obtains a comparison result of the thermodynamic difficulty of nucleation of hydrated magnesium ions relative to that of hydrated calcium ions.

9. An electronic device, characterized in that, include: A processor, and a memory communicatively connected to the processor; The memory stores computer-executed instructions; The processor executes computer execution instructions stored in the memory to implement the method as described in any one of claims 1-7.

10. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores computer-executable instructions, which, when executed by a processor, are used to implement the method as described in any one of claims 1-7.

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