Simulation analysis method for analyzing microscopic behavior properties of alcohol-water system in porous carbon material

Abstract

The invention discloses a simulation method for analyzing microscopic behavior properties of an alcohol-water system in a porous carbon material, which is characterized by comprising the following steps of: 1, constructing and optimizing a model; 2, a porous carbon model characterization step; 3, constructing an ethanol-water system model; 4, an ethanol-water-porous carbon model combination step; 5, a dynamic simulation calculation step; and step 6, result statistics and analysis. The microcosmic influence mechanism of the porous carbon material on the alcohol-water system is analyzed by utilizing computer simulation and quantum chemistry theories, and the provided simulation analysis method can provide theoretical support and mechanism interpretation for subsequent optimization of an alcoholic beverage processing technology.

Description

Technical Field

[0001] This invention relates to the field of computational chemistry, and more specifically to a simulation analysis method for analyzing the microscopic behavior of alcohol-water systems in porous carbon materials. Background Technology

[0002] In the traditional processing and quality control of alcoholic beverages, porous carbon materials such as activated carbon are widely used in adsorption processes due to their rich pore structure and surface functional groups, to remove impurities, adjust flavor, and improve the taste of the beverage. Existing research shows that the specific surface area, pore size distribution, and surface chemical properties of porous carbon can significantly affect its selective adsorption behavior of small molecules (ethanol, water, etc.) in the beverage. However, such processes are usually limited to the macroscopic level, and systematic research on the microscopic mechanisms of carbon materials in alcohol-water mixtures is still lacking.

[0003] Alcoholic beverages are complex multi-component solution systems. Ethanol and water molecules interact through hydrogen bond networks and spatial structures, forming a unique microstructure. This intermolecular structure has a significant impact on the flavor, mouthfeel, and stability of alcoholic beverages. When the system comes into contact with porous carbon, the functional groups on the carbon surface and the pore environment alter the hydrogen bond network and molecular distribution characteristics, thereby affecting the structural and kinetic properties of ethanol and water.

[0004] Therefore, revealing the behavioral characteristics of alcohol-water systems in porous carbon materials at the molecular scale is of great significance for understanding the mechanism by which adsorption processes affect the quality of wine.

[0005] Existing experimental methods often struggle to directly observe the microscopic interactions between porous carbon and alcohol-water systems. In contrast, molecular dynamics simulations can track the structural evolution and interaction changes of the system at the atomic scale, providing an effective means to explore the impact of porous carbon adsorption on alcohol-water systems. Therefore, this study employs a molecular dynamics simulation scheme to analyze the microscopic interactions of porous carbon materials with different functional group modifications and pore structures in alcohol-water systems, providing theoretical support and mechanistic explanations for subsequent optimization of alcohol beverage processing techniques. Summary of the Invention

[0006] To overcome the aforementioned shortcomings of existing technologies, the present invention aims to provide a simulation analysis method for analyzing the microscopic behavior of alcohol-water systems in porous carbon materials. By utilizing computer simulation and quantum chemical theory, the microscopic influence mechanism of porous carbon materials on alcohol-water systems is analyzed. The provided simulation analysis method can provide theoretical support and mechanistic explanation for subsequent optimization of alcohol beverage processing technology.

[0007] A simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials, characterized by comprising the following steps: Step 1: Model building and optimization: A basic amorphous carbon unit is constructed, and the basic amorphous carbon unit is functionalized. Then, the basic amorphous carbon unit after functionalization is geometrically optimized, and at least one porous carbon model is constructed according to the proportion. The second step, characterization of the porous carbon model: The specific surface area and pore structure of the porous carbon model obtained in the first step are characterized by calculating the specific surface area of ​​the porous carbon model and recording the pore structure properties. The third step, the construction steps of the ethanol-water system model: Models of ethanol-water systems with different proportions were constructed, and the constructed ethanol-water system models were subjected to kinetic relaxation. Step 4, the assembly steps of the ethanol-water-porous carbon model: The relaxed ethanol-water system model obtained in the third step and the porous carbon model obtained in the first step are combined, and the combined ethanol-water-porous carbon model is optimized before kinetic relaxation is performed. Step 5, Dynamic simulation calculation steps: The relaxed ethanol-water-porous carbon model obtained in the fourth step is used to perform dynamic simulation to obtain the molecular dynamic trajectory. Step 6: Results Statistics and Analysis The molecular dynamics trajectory obtained in the fifth step is used as input data to calculate the hydrogen bonding properties and RDF distribution properties of alcohol-water molecules.

[0008] In a preferred embodiment of the present invention, the basic amorphous carbon unit is any one or more of a five-membered ring carbon unit, a six-membered ring carbon unit, and a seven-membered ring carbon unit; The functional groups used in the functional group modification are any one or more of the following: hydroxyl, carboxyl, or nitrogen-containing functional groups. Among them, the five-membered ring carbon unit or the seven-membered ring carbon unit is the defect part in the porous carbon model.

[0009] In a preferred embodiment of the present invention, the geometry optimization in the first step involves selecting the B3LYP functional and the 6-311G basis set, and applying D3 correction to perform geometry optimization on the functionalized basic amorphous carbon unit.

[0010] In a preferred embodiment of the present invention, the step of constructing at least one group of porous carbon models in proportion is to group the geometrically optimized porous carbon models according to the content of oxygen-containing groups to obtain different groups of porous carbon models.

[0011] In a preferred embodiment of the present invention, the second step of calculating the specific surface area of ​​the porous carbon model and recording the pore structure properties specifically includes: First, use Materials Studio software to create the inner sectional surface of the porous carbon model. Obtain data on the internal pore size and surface area structure of porous carbon structures; The porous carbon model structure was then characterized using PoreBlaazer software to obtain the geometric feature data of the porous carbon model, which includes pore size, surface area, specific surface area, and porosity. The pore size distribution of the porous carbon model was then characterized. Specifically, the distance between the probe molecule's molecular mass center and the atomic mass center was used to determine whether there was an overlap. If not, the probe molecule diameter was increased to obtain the characterization graphic data.

[0012] In a preferred embodiment of the invention, when calculating the specific surface area and porosity, a probe with a radius of 1.84 angstroms is used for detection, and the results are obtained using the following formula: (1) (2).

[0013] In a preferred embodiment of the present invention, the third step specifically includes: Ethanol and water molecule models were constructed using Materials Studio software. The B3LYP functional and 6-311G basis set were then selected, and D3 correction was applied to obtain geometrically optimized ethanol and water molecule models. The ethanol and water molecule models were mixed using Packmol software. The mixed data were grouped according to different ethanol volume fractions to obtain ethanol-water system models. The constructed ethanol-water system models were then subjected to preliminary energy minimization and kinetic relaxation using the NPT ensemble to achieve the system equilibrium state.

[0014] In a preferred embodiment of the present invention, the preliminary energy minimization and kinetic relaxation through the NPT ensemble specifically refers to the use of the NPT ensemble under the conditions of a temperature of 298.15 K and a pressure of 1.0 atm.

[0015] In a preferred embodiment of the present invention, the fourth step specifically includes: The porous carbon model obtained in the first step and the relaxed ethanol-water system model obtained in the third step are combined. The combined model is then optimized using the conjugate gradient method until the maximum force in the system is less than 100 kJ / mol / nm, at which point convergence is considered complete. After obtaining the optimized ethanol-water-porous carbon model, kinetic relaxation is performed.

[0016] In a preferred embodiment of the present invention, the kinetic relaxation is specifically performed using the NPT ensemble at a temperature of 298.15 K and a pressure of 1.0 atm.

[0017] In a preferred embodiment of the present invention, the fifth step specifically includes: Kinetic simulations were performed on the optimized ethanol-water-porous carbon model. Specifically, van der Waals forces were calculated using the cut-off method and electrostatic interactions were calculated using the Ewald (PME) method. Then, NPT ensemble processing was performed to adjust the system density to a reasonable value. After NVT ensemble processing, dynamic simulations were performed at the equilibrium density to obtain stable molecular dynamic trajectories.

[0018] In a preferred embodiment of the present invention, the NPT ensemble processing is performed using the NPT ensemble at a temperature of 298.15 K and a pressure of 1.0 atm.

[0019] In a preferred embodiment of the present invention, the NVT ensemble processing is to perform dynamic simulation on the model after NPT ensemble relaxation.

[0020] In a preferred embodiment of the present invention, the sixth step specifically includes: The molecular dynamics trajectories obtained in step 5 were used to calculate the number and lifetime of hydrogen bonds between ethanol-ethanol, ethanol-water, and water-water molecules. Then, the radial distribution function (RDF) between groups OW-Ow, OW-OE, and OE-OE (OW represents oxygen in water molecules and OE represents oxygen in ethanol molecules) was calculated.

[0021] In a preferred embodiment of the present invention, the calculation in the sixth step is performed using OPLS-AA force field calculation, and periodic boundary conditions (PBC) and SPC / E water model are used in the calculation process. The calculation process was optimized to use the conjugate gradient method, and convergence was considered complete when the maximum force in the system was less than 100 kJ / mol / nm.

[0022] In a preferred embodiment of the present invention, the molecular dynamics trajectory calculation project includes: The number and hydrogen bond lifetime of hydrogen bonds between three types of molecules: ethanol-ethanol, ethanol-water, and water-water. Radial distribution function (RDF) characteristics among oxygen atoms in three types of molecules: ethanol-ethanol, ethanol-water, and water-water. The calculated results were compared with relevant properties in the ethanol-water phase model to extract the differences.

[0023] The beneficial effects of this invention are as follows: (1) Effectively construct a porous carbon model that conforms to actual standards, and obtain the specific surface area and porosity data of the porous carbon model through characterization, which helps to conform to the materials used in the process.

[0024] (2) It can effectively simulate the adsorption of ethanol and water molecules by porous carbon, thereby simulating the dynamic influence of porous carbon surface functional groups and internal pores on molecules. This helps to explain the mechanism of changes in the alcohol-water system from a microscopic perspective and provides optimization for the process of porous carbon adsorption in actual production. Attached Figure Description

[0025] Figure 1 This is a flowchart of the present invention.

[0026] Figure 2 This is a schematic diagram of the structure of the basic amorphous carbon unit after functional group modification according to the present invention.

[0027] Figure 3 This is a schematic diagram of the internal pores and surface area structure of the porous carbon structure obtained by the present invention.

[0028] Figure 4 This is a schematic diagram illustrating the characterization of the pore size distribution of three sets of porous carbon models extracted in this invention. Detailed Implementation

[0029] To make the objectives, technical solutions, and advantages of this invention clearer, the invention will be further described in detail below with reference to the accompanying drawings and embodiments. However, it should be understood that the specific embodiments described herein are merely illustrative and not intended to limit the scope of the invention. Furthermore, in the following descriptions, well-known structures and technologies are omitted to avoid unnecessarily obscuring the concept of the invention.

[0030] A simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials, characterized by comprising the following steps: Step 1: Model building and optimization: A basic amorphous carbon unit is constructed, and the basic amorphous carbon unit is functionalized. Then, the functionalized basic amorphous carbon unit is geometrically optimized, and at least one porous carbon model is constructed according to the proportion.

[0031] The basic amorphous carbon unit in this invention is any one or more of five-membered ring carbon units, six-membered ring carbon units, and seven-membered ring carbon units.

[0032] The functional groups used in the functional group modification in this invention are any one or more of hydroxyl, carboxyl, or nitrogen-containing functional groups.

[0033] Specific modification results in the embodiments are as follows: Figure 2 As shown.

[0034] In this embodiment, Materials Studio software is used to build an initial six-membered ring carbon unit model, and then defects are added to create a five-membered ring carbon unit model and a seven-membered ring carbon unit model.

[0035] Among them, the five-membered ring carbon unit or the seven-membered ring carbon unit is the defect part in the porous carbon model.

[0036] The geometry optimization in the first step of this invention involves selecting the B3LYP functional and the 6-311G basis set, and applying D3 correction to perform geometry optimization on the functionalized basic amorphous carbon unit.

[0037] The geometrically optimized porous carbon models were grouped according to the content of oxygen-containing groups to obtain different groups of porous carbon models.

[0038] In a specific embodiment, the groups were formed according to the content of oxygen-containing groups (20%, 30%, 40%) in different porous carbon models. The content of five-membered rings and seven-membered rings was referenced according to the actual material property parameters. The reference range was that the content ratio of five-membered rings and seven-membered rings in activated carbon units accounted for about 4-7% of the total system.

[0039] The oxygen-containing group content referred to in this invention refers to the mass percentage of oxygen-containing functional groups (such as hydroxyl, carboxyl, carbonyl, etc.) in the overall chemical structure.

[0040] The box size of the porous carbon model is set to The density was set to 0.5 g / cm³. 3 0.6 g / cm 3 0.7 g / cm 3 .

[0041] The second step, characterization of the porous carbon model: The specific surface area and pore structure of the porous carbon model obtained in the first step are characterized by calculating the specific surface area of ​​the porous carbon model and recording the pore structure properties.

[0042] The second step involves calculating the specific surface area of ​​the porous carbon model and recording the pore structure properties. First, use Materials Studio software to create the inner sectional surface of the porous carbon model. Obtain data on the internal pore size and surface area of ​​porous carbon structures, such as... Figure 3 As shown, where Figure 3 The blue part represents the pores in the model, and the red part represents the framework structure of porous carbon.

[0043] The porous carbon model structure was then characterized using PoreBlaazer software to obtain the geometric feature data of the porous carbon model, which includes pore size, surface area, specific surface area, and porosity. The pore size distribution of the porous carbon model was then characterized. Specifically, the distance between the probe molecule's molecular mass center and the atomic mass center was used to determine whether there was overlap. If not, the probe molecule diameter was increased to obtain the characterization data. The graphical data results are shown below. Figure 4 As shown.

[0044] Figure 4 In the text, AC-1, AC-2, and AC-3 represent the contents of oxygen-containing functional groups in the activated carbon as 30%, 40%, and 50%, respectively.

[0045] Specific surface area and porosity were calculated using a probe with a radius of 1.84 angstroms and obtained through the following formula: (1) (2). The third step, the construction steps of the ethanol-water system model: Ethanol-water system models with different proportions were constructed, and the constructed ethanol-water system models were subjected to kinetic relaxation.

[0046] The third step is as follows: Ethanol and water molecules were constructed using Materials Studio software. Then, the B3LYP functional and the 6-311G basis set were selected, and D3 correction was applied to obtain geometrically optimized ethanol and water molecule models. The corresponding PDB files were then exported.

[0047] The ethanol and water molecule model pdb files were mixed using Packmol software, and the mixed data were grouped according to different ethanol volume fractions to obtain ethanol-water system models.

[0048] In this embodiment, the ethanol-water system model was obtained by grouping the components with ethanol volume fractions of 10%, 20%, 30%, 40%, 50%, 60%, 70%, 80%, and 90%. The total number of atoms was kept constant, and the box size was set to... .

[0049] The constructed ethanol-water system model was subjected to preliminary energy minimization and kinetic relaxation using the NPT ensemble to achieve system equilibrium. Specifically, the preliminary energy minimization and kinetic relaxation were performed using the NPT ensemble at a temperature of 298.15 K and a pressure of 1.0 atm.

[0050] Step 4, the assembly steps of the ethanol-water-porous carbon model: The porous carbon model obtained in the first step and the relaxed ethanol-water system model obtained in the third step were combined. The combined model was then optimized using the conjugate gradient method until the maximum force in the system was less than 100 kJ / mol / nm, at which point convergence was considered complete. After obtaining the optimized ethanol-water-porous carbon model, kinetic relaxation was performed. Specifically, kinetic relaxation was conducted using the NPT ensemble at a temperature of 298.15 K and a pressure of 1.0 atm.

[0051] Step 5, Dynamic simulation calculation steps: The relaxed ethanol-water-porous carbon model obtained in step four was used to perform dynamic simulations to obtain molecular dynamic trajectories.

[0052] Specifically, kinetic simulations were performed on the optimized ethanol-water-porous carbon model, using the cut-off method to calculate van der Waals forces and the Ewald (PME) method to calculate electrostatic interactions, with a cutoff distance of [missing information]. .

[0053] The NPT ensemble was then used to adjust the system density to a reasonable value. The NPT ensemble was performed at a temperature of 298.15 K and a pressure of 1.0 atm. The NPT ensemble was used to achieve equilibration for 2 ns using a V-rescale thermostat and a Berendsen pressure coupler to adjust the model size and obtain a more reasonable system density.

[0054] Subsequently, NVT ensemble processing was performed to conduct dynamic simulations at the equilibrium density, obtaining stable molecular dynamic trajectories. NVT ensemble processing involves performing dynamic simulations on the model after relaxation of the NPT ensemble.

[0055] Specifically, a 10ns phase generation simulation is performed using the NVT ensemble of a V-rescale thermostat, with the trajectory saved every 1ps to obtain the molecular dynamics trajectory.

[0056] Step 6: Results Statistics and Analysis The molecular dynamics trajectory obtained in step 5 was used as input data to calculate the hydrogen bonding properties and RDF distribution properties of alcohol-water molecules.

[0057] Specifically, the molecular dynamics trajectories obtained in step five are used to calculate the number and lifetime of hydrogen bonds between ethanol-ethanol, ethanol-water, and water-water molecules. Then, the radial distribution function (RDF) between groups OW-Ow, OW-OE, and OE-OE (OW represents oxygen in water molecules and OE represents oxygen in ethanol molecules) was calculated.

[0058] The sixth step involves calculating the force field using OPLS-AA, and employing periodic boundary conditions (PBC) and the SPC / E water model during the calculation process. The calculation process was optimized to use the conjugate gradient method, and convergence was considered complete when the maximum force in the system was less than 100 kJ / mol / nm.

[0059] Molecular dynamics trajectory calculation projects include: The number and hydrogen bond lifetime of hydrogen bonds between three types of molecules: ethanol-ethanol, ethanol-water, and water-water. Radial distribution function (RDF) characteristics among oxygen atoms in three types of molecules: ethanol-ethanol, ethanol-water, and water-water. The calculated results were compared with relevant properties in the ethanol-water phase model to extract the differences. Specifically, the calculated results were compared with relevant properties in the ethanol-water phase model (including the number of hydrogen bonds, hydrogen bond lifetime, number of clusters, and radial distribution function data between oxygen atoms) to analyze the influence of activated carbon on the distribution of the alcohol-water system.

[0060] The foregoing has shown and described the basic principles and main features of the invention and the advantages of the invention.

[0061] Those skilled in the art should understand that the present invention is not limited to the above embodiments. The embodiments and descriptions in the specification are merely illustrative of the principles of the present invention. Various changes and modifications can be made to the present invention without departing from its spirit and scope. All such changes and modifications fall within the scope of the present invention as claimed, which is defined by the appended claims and their equivalents.

Claims

1. A simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials, characterized in that, Includes the following steps: Step 1: Model building and optimization: A basic amorphous carbon unit is constructed, and the basic amorphous carbon unit is functionalized. Then, the basic amorphous carbon unit after functionalization is geometrically optimized, and at least one porous carbon model is constructed according to the proportion. The second step, characterization of the porous carbon model: The specific surface area and pore structure of the porous carbon model obtained in the first step are characterized by calculating the specific surface area of ​​the porous carbon model and recording the pore structure properties. The third step, the construction steps of the ethanol-water system model: Models of ethanol-water systems with different proportions were constructed, and the constructed ethanol-water system models were subjected to kinetic relaxation. Step 4, the assembly steps of the ethanol-water-porous carbon model: The relaxed ethanol-water system model obtained in the third step and the porous carbon model obtained in the first step are combined, and the combined ethanol-water-porous carbon model is optimized before kinetic relaxation is performed. Step 5, Dynamic simulation calculation steps: The relaxed ethanol-water-porous carbon model obtained in the fourth step is used to perform dynamic simulation to obtain the molecular dynamic trajectory. Step 6: Results Statistics and Analysis The molecular dynamics trajectory obtained in the fifth step is used as input data to calculate the hydrogen bonding properties and RDF distribution properties of alcohol-water molecules.

2. The simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials as described in claim 1, characterized in that, The basic amorphous carbon unit is any one or more of five-membered ring carbon units, six-membered ring carbon units, and seven-membered ring carbon units; The functional groups used in the functional group modification are any one or more of the following: hydroxyl, carboxyl, or nitrogen-containing functional groups. Among them, the five-membered ring carbon unit or the seven-membered ring carbon unit is the defect part in the porous carbon model.

3. The simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials as described in claim 1, characterized in that, The geometry optimization in the first step involves selecting the B3LYP functional and the 6-311G basis set, and applying D3 correction to perform geometry optimization on the functionalized basic amorphous carbon unit. The first step of constructing at least one set of porous carbon models according to proportions involves grouping the geometrically optimized porous carbon models according to the content of oxygen-containing groups to obtain different groups of porous carbon models.

4. The simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials as described in claim 1, characterized in that, The second step, calculating the specific surface area of ​​the porous carbon model and recording the pore structure properties, specifically involves: First, use Materials Studio software to create the inner sectional surface of the porous carbon model. Obtain data on the internal pore size and surface area structure of porous carbon structures; The porous carbon model structure was then characterized using PoreBlaazer software to obtain the geometric feature data of the porous carbon model, which includes pore size, surface area, specific surface area, and porosity. The pore size distribution of the porous carbon model was then characterized. Specifically, the distance between the probe molecule's molecular mass center and the atomic mass center was used to determine whether there was an overlap. If not, the probe molecule diameter was increased to obtain the characterization graphic data.

5. The simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials as described in claim 4, characterized in that, Specific surface area and porosity were calculated using a probe with a radius of 1.84 angstroms and obtained through the following formula: (1) (2)。 6. The simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials as described in claim 1, characterized in that, The third step specifically involves: Ethanol and water molecule models were constructed using Materials Studio software. The B3LYP functional and 6-311G basis set were then selected, and D3 correction was applied to obtain geometrically optimized ethanol and water molecule models. The ethanol and water molecule models were mixed using Packmol software. The mixed data were grouped according to different ethanol volume fractions to obtain ethanol-water system models. The constructed ethanol-water system models were then subjected to preliminary energy minimization and kinetic relaxation using the NPT ensemble to achieve the system equilibrium state.

7. The simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials as described in claim 1, characterized in that, The fourth step is as follows: The porous carbon model obtained in the first step and the relaxed ethanol-water system model obtained in the third step are combined. The combined model is then optimized using the conjugate gradient method until the maximum force in the system is less than 100 kJ / mol / nm, at which point convergence is considered complete. After obtaining the optimized ethanol-water-porous carbon model, kinetic relaxation is performed.

8. The simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials as described in claim 1, characterized in that, The fifth step is specifically as follows: Kinetic simulations were performed on the optimized ethanol-water-porous carbon model. Specifically, van der Waals forces were calculated using the cut-off method and electrostatic interactions were calculated using the Ewald (PME) method. Then, NPT ensemble processing was performed to adjust the system density to a reasonable value. After NVT ensemble processing, dynamic simulations were performed at the equilibrium density to obtain stable molecular dynamic trajectories.

9. The simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials as described in claim 1, characterized in that, The sixth step is specifically as follows: The molecular dynamics trajectories obtained in step 5 were used to calculate the number and lifetime of hydrogen bonds between ethanol-ethanol, ethanol-water, and water-water molecules. Then, the inter-group radial distribution functions (RDFs) of OW-Ow, OW-OE, and OE-OE are calculated, where OW represents the oxygen in water molecules and OE represents the oxygen in ethanol molecules.

10. The simulation method for analyzing the microscopic behavior of an alcohol-water system in porous carbon materials as described in claim 9, characterized in that, The calculation in the sixth step is performed using the OPLS-AA force field calculation, and the periodic boundary condition PBC and the SPC / E water model are used in the calculation process. During the calculation process, the conjugate gradient method was optimized, and convergence was considered complete when the maximum force in the system was less than 100 kJ / mol / nm. The molecular dynamics trajectory calculation project includes: The number and hydrogen bond lifetime of hydrogen bonds between three types of molecules: ethanol-ethanol, ethanol-water, and water-water. Radial distribution function (RDF) characteristics among oxygen atoms in three types of molecules: ethanol-ethanol, ethanol-water, and water-water. The calculated results were compared with relevant properties in the ethanol-water phase model to extract the differences.

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