Working medium boiling point prediction method, device, equipment and computer readable storage medium

Abstract

This invention discloses a method, apparatus, device, and computer-readable storage medium for predicting the boiling point of a working fluid, belonging to the field of cheminformatics technology. First, for any type of constituent molecules of the liquid-cooled working fluid to be tested, a molecular structure model of the constituent molecules is established. Then, based on the molecular structure model of the liquid-cooled working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model (used to contain the condensed phase of the liquid-cooled working fluid to be tested) is determined. Next, according to the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid-cooled working fluid to be tested at multiple preset temperatures is determined using molecular dynamics methods. Finally, the boiling point of the liquid-cooled medium to be tested can be predicted based on the equilibrium gas phase pressure at multiple preset temperatures. Because it realistically simulates the molecular motion of the liquid-cooled working fluid during vaporization, it can accurately predict the boiling point of the liquid-cooled working fluid. Furthermore, the simulation process based on the simulation box structure model is characterized by high efficiency and low cost.

Description

Technical Field

[0001] This invention relates to the field of cheminformatics technology, and in particular to a method, apparatus, device, and computer-readable storage medium for predicting the boiling point of a working fluid. Background Technology

[0002] In the application of liquid cooling technology, the boiling point of the liquid cooling working fluid is not only directly related to the heat dissipation efficiency, but also affects the operating temperature range of the system. Therefore, the boiling point is an indispensable key parameter for measuring the comprehensive performance of the liquid cooling working fluid. However, there is a lack of a mature method for predicting the boiling point of the working fluid in related technologies, which leads to problems such as low efficiency, poor accuracy and high cost when predicting the boiling point of the liquid cooling working fluid.

[0003] Therefore, how to provide a solution to the above-mentioned technical problems is a problem that needs to be solved by those skilled in the art. Summary of the Invention

[0004] The purpose of this invention is to provide a method, apparatus, device, and computer-readable storage medium for predicting the boiling point of a working fluid. First, for any type of constituent molecules of the liquid-cooled working fluid to be tested, a molecular structure model of the constituent molecules is established. Then, based on the molecular structure model of the liquid-cooled working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model (used to contain the condensed phase of the liquid-cooled working fluid to be tested) is determined. Next, according to the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid-cooled working fluid to be tested at multiple preset temperatures is determined using molecular dynamics methods. Finally, the boiling point of the liquid-cooled medium to be tested can be predicted based on the equilibrium gas phase pressure at multiple preset temperatures. Because it realistically simulates the molecular motion of the liquid-cooled working fluid during vaporization, it can accurately predict the boiling point of the liquid-cooled working fluid. Furthermore, the simulation process based on the simulation box structure model is characterized by high efficiency and low cost.

[0005] To solve the above-mentioned technical problems, the present invention provides a method for predicting the boiling point of a working fluid, comprising:

[0006] For any type of constituent molecules of the liquid cooling working fluid to be tested, establish a molecular structure model of the constituent molecules;

[0007] Based on the molecular structure model of the liquid cooling working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model is determined, wherein the condensed phase simulation box structure model is used to contain the condensed phase of the liquid cooling working fluid to be tested.

[0008] Based on the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid cooling working fluid under test at multiple preset temperatures was determined by molecular dynamics methods.

[0009] The boiling point of the liquid cooling medium under test is predicted based on the equilibrium gas phase pressure at multiple preset temperatures.

[0010] On the other hand, based on the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid cooling working fluid under test at multiple preset temperatures was determined by molecular dynamics methods, including:

[0011] Select a preset temperature that has not been simulated as the target temperature;

[0012] Based on the condensed phase simulation box structure model, the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature is determined.

[0013] Based on the equilibrium gas phase density of each component molecule at the target temperature, a three-dimensional periodic gas phase simulation box structure model is established, wherein the gas phase simulation box structure model is used to contain the gas phase of the liquid cooling working fluid to be tested.

[0014] Based on the gas phase simulation box structure model, kinetic relaxation is performed at the target temperature to determine the equilibrium gas phase pressure of the liquid cooling working fluid under test at the target temperature;

[0015] If there is a preset temperature that has not been simulated, return to the step of selecting a preset temperature that has not been simulated as the target temperature;

[0016] If no preset temperature is available that has not been simulated, the simulation ends.

[0017] On the other hand, based on the condensed phase simulation box structure model, the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature is determined as follows:

[0018] While keeping the molecular positions unchanged in the condensed phase simulation box structure model, the condensed phase simulation box structure model is changed to a condensed phase simulation box structure model that includes a vacuum layer.

[0019] Based on the condensed phase simulation box structure model containing a vacuum layer, kinetic relaxation was performed at the target temperature to determine the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature.

[0020] On the other hand, while keeping the molecular positions unchanged in the condensed phase simulation box structure model, changing the condensed phase simulation box structure model to a condensed phase simulation box structure model that includes a vacuum layer includes:

[0021] While keeping the molecular positions unchanged in the condensed phase simulation box structure model, a vacuum layer is constructed on both sides of the liquid cooling working fluid under test along a specified dimension by stretching the condensed phase simulation box structure model along both sides of a specified dimension.

[0022] On the other hand, based on the condensed phase simulation box structure model including a vacuum layer, kinetic relaxation at the target temperature was performed to determine the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature, including:

[0023] Based on the condensed phase simulation box structure model containing a vacuum layer, dynamic relaxation is performed at the target temperature to obtain the density distribution of each component molecule of the liquid cooling working fluid under test in the condensed phase simulation box structure model.

[0024] For any component molecule in the condensed phase simulation box structure model, the equilibrium gas phase density of the component molecule at the target temperature is determined by fitting the density distribution of the component molecule.

[0025] On the other hand, based on the molecular structure model of the liquid cooling working fluid to be tested, the three-dimensional periodic condensed phase simulation box structure model is determined as follows:

[0026] Based on the molecular structure model of the liquid coolant to be tested, a three-dimensional periodic simulation box structure model for containing the liquid coolant to be tested is established.

[0027] The simulated box structure model is subjected to kinetic annealing to transform the liquid cooling working fluid to be tested in the simulated box structure model into a condensed phase, thereby obtaining a condensed phase simulated box structure model.

[0028] On the other hand, the liquid cooling working fluid to be tested includes fluoroolefin-based working fluids;

[0029] The fluoroolefin working fluid includes at least one type of constituent molecule.

[0030] To address the aforementioned technical problems, the present invention also provides a working fluid boiling point prediction device, comprising:

[0031] A module is established to build a molecular structure model of any type of constituent molecule of the liquid cooling working fluid to be tested.

[0032] The first determining module is used to determine a three-dimensional periodic condensed phase simulation box structure model based on the molecular structure model of the liquid cooling working fluid to be tested, wherein the condensed phase simulation box structure model is used to contain the liquid cooling working fluid to be tested in a condensed phase.

[0033] The second determining module is used to determine the equilibrium gas phase pressure of the liquid cooling working fluid under test at multiple preset temperatures based on the condensed phase simulation box structure model and using molecular dynamics methods.

[0034] The prediction module is used to predict the boiling point of the liquid cooling medium under test based on the equilibrium gas phase pressure at multiple preset temperatures.

[0035] To address the aforementioned technical problems, the present invention also provides a working fluid boiling point prediction device, comprising:

[0036] Memory, used to store computer programs;

[0037] A processor is used to implement the steps of the working fluid boiling point prediction method as described above when executing the computer program.

[0038] To address the aforementioned technical problems, the present invention also provides a computer-readable storage medium storing a computer program, which, when executed by a processor, implements the steps of the working fluid boiling point prediction method described above.

[0039] Beneficial Effects: This invention provides a method for predicting the boiling point of a working fluid. Considering that a condensed phase simulation box containing the liquid-cooled working fluid to be tested can simulate the molecular motion of the liquid-cooled working fluid during vaporization using molecular dynamics methods, this invention first establishes a molecular structure model for any type of constituent molecules of the liquid-cooled working fluid to be tested. Then, based on the molecular structure model of the liquid-cooled working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model (used to contain the liquid-cooled working fluid to be tested in the condensed phase) is determined. Next, according to the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid-cooled working fluid to be tested at multiple preset temperatures is determined using molecular dynamics methods. Finally, the boiling point of the liquid-cooled medium to be tested can be predicted based on the equilibrium gas phase pressure at multiple preset temperatures. Since the molecular motion of the liquid-cooled working fluid during vaporization is realistically simulated, the boiling point of the liquid-cooled working fluid can be accurately predicted. Furthermore, the simulation process based on the simulation box structure model has the characteristics of high efficiency and low cost.

[0040] The present invention also provides a working fluid boiling point prediction device, equipment and computer-readable storage medium, which have the same beneficial effects as the above working fluid boiling point prediction method. Attached Figure Description

[0041] To more clearly illustrate the technical solutions in the embodiments of the present invention, the relevant technologies and the accompanying drawings used in the embodiments will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present invention. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0042] Figure 1 A flowchart illustrating a method for predicting the boiling point of a working fluid provided by this invention;

[0043] Figure 2 This invention provides a three-dimensional periodic simulated box structure model;

[0044] Figure 3This invention provides a condensed phase simulation box structure model;

[0045] Figure 4 This invention provides an effect diagram of dynamic relaxation based on a stretched simulation box;

[0046] Figure 5 This is a schematic diagram of the density distribution of fluoroolefin molecules at different temperatures provided by the present invention.

[0047] Figure 6 A flowchart illustrating another method for predicting the boiling point of a working fluid provided by the present invention;

[0048] Figure 7 The fitting results and fitting error of the temperature-pressure curve of a certain fluoroolefin molecule;

[0049] Figure 8 A comparison chart of the prediction effects of the boiling point of a working fluid provided by the present invention;

[0050] Figure 9 This is a schematic diagram of the structure of a working fluid boiling point prediction device provided by the present invention;

[0051] Figure 10 This is a schematic diagram of the structure of a working fluid boiling point prediction device provided by the present invention. Detailed Implementation

[0052] The core of this invention is to provide a method, apparatus, device, and computer-readable storage medium for predicting the boiling point of a working fluid. First, for any type of constituent molecules of the liquid-cooled working fluid to be tested, a molecular structure model of the constituent molecules is established. Then, based on the molecular structure model of the liquid-cooled working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model (used to contain the condensed phase of the liquid-cooled working fluid to be tested) is determined. Next, according to the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid-cooled working fluid to be tested at multiple preset temperatures is determined using molecular dynamics methods. Finally, the boiling point of the liquid-cooled medium to be tested can be predicted based on the equilibrium gas phase pressure at multiple preset temperatures. Because it realistically simulates the molecular motion of the liquid-cooled working fluid during vaporization, it can accurately predict the boiling point of the liquid-cooled working fluid. Furthermore, the simulation process based on the simulation box structure model has the characteristics of high efficiency and low cost.

[0053] To make the objectives, technical solutions, and advantages of the embodiments of the present invention clearer, the technical solutions of the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of the present invention, 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.

[0054] Please refer to Figure 1 , Figure 1 This is a flowchart illustrating a method for predicting the boiling point of a working fluid provided by the present invention. The method includes:

[0055] S101: For any type of constituent molecules of the liquid cooling working fluid to be tested, establish a molecular structure model of the constituent molecules.

[0056] Specifically, considering the technical problems mentioned above, and taking into account that a condensed phase simulation box containing the liquid cooling medium to be tested can simulate the molecular motion of the liquid cooling medium during vaporization using molecular dynamics methods, this invention aims to construct a condensed phase simulation box containing the liquid cooling medium to be tested, and then, based on the condensed phase simulation box, simulate the molecular motion of the liquid cooling medium during vaporization using molecular dynamics methods, thereby predicting the boiling point of the liquid cooling medium to be tested.

[0057] Specifically, considering that the liquid cooling working fluid to be tested can be composed of multiple types of molecules, such as fluoroolefin working fluids which can be composed of a single type of fluoroolefin molecule or a mixture of multiple types of fluoroolefin molecules, in order to accurately construct the condensed phase simulation box of the liquid cooling working fluid to be tested, in this step, we can first establish a molecular structure model of any type of constituent molecule of the liquid cooling working fluid to be tested, and use it as the data basis for subsequent steps.

[0058] S102: Based on the molecular structure model of the liquid cooling working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model is determined, wherein the condensed phase simulation box structure model is used to contain the liquid cooling working fluid to be tested in the condensed phase.

[0059] Specifically, boiling is a violent vaporization phenomenon that occurs simultaneously inside and on the surface of a liquid. When a liquid is heated, the average kinetic energy of the liquid molecules increases with the increase of temperature. Inside the liquid, there are intermolecular forces, and the molecules vibrate around a certain position. As the temperature rises, the kinetic energy of some molecules increases to the point that it is sufficient to overcome the attraction of the surrounding molecules. These high-energy molecules can escape from the inside of the liquid and form bubbles. For the molecules on the surface, their movement is more free. When the temperature reaches the boiling point, the surface molecules break free from the surface tension of the liquid and the attraction of other molecules and enter the air, and the liquid becomes gaseous.

[0060] Specifically, after determining the molecular structure models of various constituent molecules, a three-dimensional periodic condensed phase simulation box structure model can be determined based on the molecular structure model of the liquid cooling working fluid to be tested, so that the boiling point of the liquid cooling working fluid to be tested can be predicted in subsequent steps based on the condensed phase simulation box structure model.

[0061] Considering that many practical chemical and material processes, including the boiling of liquid-cooled working fluids, occur in the condensed phase, constructing a condensed phase simulation box can more realistically simulate the behavior of drug molecules in vivo (including diffusion, binding, and other processes). From the perspective of phase transition, the condensed phase is fundamental to the study of phenomena such as solid-liquid-gas transitions. By simulating the structural model of the condensed phase, we can gain a deeper understanding of how molecules arrange and move under different temperature and pressure conditions, and thus predict the occurrence of phase transitions. Therefore, in this step, a condensed phase simulation box structural model was constructed to contain the liquid-cooled working fluid to be tested in the condensed phase.

[0062] S103: Based on the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid cooling working fluid under test at multiple preset temperatures is determined by molecular dynamics method;

[0063] Specifically, considering that when the vapor pressure of a liquid reaches the same level as the external atmospheric pressure (equilibrium vapor pressure), a large number of bubbles will be generated inside the liquid and rise to the surface, causing the liquid to boil, therefore, as long as the vapor pressure of the liquid changes at different temperatures, the temperature at which the vapor pressure equals the external atmospheric pressure, i.e., the boiling point, can be predicted. Thus, after obtaining the condensed phase simulation box structure model, this embodiment of the invention can determine the equilibrium vapor pressure of the liquid-cooled working fluid under test at multiple preset temperatures using molecular dynamics methods based on the condensed phase simulation box structure model, so as to use it as the data basis for subsequent steps.

[0064] The preset temperature can be set independently. For example, within the preset temperature range of 325K to 600K, 12 temperature points can be obtained as preset temperatures in 25K increments. This embodiment of the invention does not limit the preset temperature.

[0065] S104: Based on the equilibrium gas phase pressure at multiple preset temperatures, the boiling point of the liquid cooling medium to be tested is predicted.

[0066] Specifically, after obtaining the equilibrium gas phase pressure of the liquid cooling medium under test at multiple preset temperatures, the boiling point of the liquid cooling medium under test can be predicted based on the equilibrium gas phase pressure at multiple preset temperatures.

[0067] This invention provides a method for predicting the boiling point of a working fluid. Considering that a condensed phase simulation box containing the liquid-cooled working fluid to be tested can simulate the molecular motion of the liquid-cooled working fluid during vaporization using molecular dynamics methods, this invention first establishes a molecular structure model for any type of constituent molecules of the liquid-cooled working fluid to be tested. Then, based on the molecular structure model of the liquid-cooled working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model (used to contain the condensed phase of the liquid-cooled working fluid to be tested) is determined. Next, according to the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid-cooled working fluid to be tested at multiple preset temperatures is determined using molecular dynamics methods. Finally, the boiling point of the liquid-cooled medium to be tested can be predicted based on the equilibrium gas phase pressure at multiple preset temperatures. Because it realistically simulates the molecular motion of the liquid-cooled working fluid during vaporization, it can accurately predict the boiling point of the liquid-cooled working fluid. Furthermore, the simulation process based on the simulation box structure model is characterized by high efficiency and low cost.

[0068] Based on the above embodiments:

[0069] As an optional embodiment, based on the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid cooling working fluid under test at multiple preset temperatures is determined by molecular dynamics methods, including:

[0070] Select a preset temperature that has not been simulated as the target temperature;

[0071] Based on the condensed phase simulation box structure model, the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature was determined.

[0072] Based on the equilibrium gas phase density of each component molecule at the target temperature, a three-dimensional periodic gas phase simulation box structure model is established, in which the gas phase simulation box structure model is used to contain the gas phase of the liquid cooling working fluid to be tested.

[0073] Based on the gas phase simulation box structure model, kinetic relaxation at the target temperature is performed to determine the equilibrium gas phase pressure of the liquid cooling working fluid under test at the target temperature;

[0074] If there is a preset temperature that has not been simulated, return to the step of selecting a preset temperature that has not been simulated as the target temperature;

[0075] If no preset temperature is available that has not been simulated, the simulation ends.

[0076] Specifically, in this embodiment of the invention, each preset temperature can be used as a target temperature in sequence so as to finally determine the equilibrium gas phase pressure of the liquid cooling working fluid under test at the target temperature.

[0077] In this embodiment of the invention, considering that the equilibrium gas phase pressure of the liquid cooling medium under test at the target temperature can be determined by kinetic relaxation through a gas phase simulation box structure model, and that the equilibrium gas phase density of each component molecule in the liquid cooling medium under test at the target temperature is required to construct the gas phase simulator structure model, the process of determining the equilibrium gas phase pressure of the liquid cooling medium under test at the target temperature may include: first, determining the equilibrium gas phase density of each component molecule of the liquid cooling medium under test at the target temperature based on the condensed phase simulation box structure model; then, establishing a three-dimensional periodic gas phase simulation box structure model (containing the liquid cooling medium under test in gas phase) based on the equilibrium gas phase density of each component molecule at the target temperature; and finally, determining the equilibrium gas phase pressure of the liquid cooling medium under test at the target temperature by performing kinetic relaxation based on the gas phase simulation box structure model.

[0078] Specifically, the method in the embodiments of the present invention can quickly and accurately determine the equilibrium gas phase pressure of the liquid cooling medium under test at multiple preset temperatures.

[0079] As an optional embodiment, based on the condensed phase simulation box structure model, the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature is determined, including:

[0080] While keeping the molecular positions unchanged in the condensed phase simulation box structure model, the condensed phase simulation box structure model is changed to a condensed phase simulation box structure model that includes a vacuum layer.

[0081] Based on the condensed phase simulation box structure model containing a vacuum layer, kinetic relaxation was performed at the target temperature to determine the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature.

[0082] Specifically, considering that a larger space needs to be provided for the constituent molecules to be converted from the condensed phase to the gas phase, and that the liquid cooling medium in the condensed phase simulation box structure model can be efficiently converted from the condensed phase to the gas phase through the kinetic relaxation method, in this embodiment of the invention, while keeping the molecular positions in the condensed phase simulation box structure model unchanged, the condensed phase simulation box structure model can be changed to a condensed phase simulation box structure model containing a vacuum layer. Then, based on this, kinetic relaxation can be performed at the target temperature based on the condensed phase simulation box structure model containing the vacuum layer to determine the equilibrium gas phase density of each constituent molecule of the liquid cooling working fluid under test at the target temperature.

[0083] Specifically, the method in the embodiments of the present invention can efficiently and accurately determine the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature.

[0084] Of course, in addition to this specific method, other methods can also be used to "determine the equilibrium gas phase density of each component molecule of the liquid cooling working fluid at the target temperature based on the condensed phase simulation box structure model", and the embodiments of the present invention are not limited here.

[0085] As an optional embodiment, while keeping the molecular positions unchanged in the condensed phase simulation box structure model, changing the condensed phase simulation box structure model to a condensed phase simulation box structure model that includes a vacuum layer includes:

[0086] While keeping the molecular positions unchanged in the condensed phase simulation box structure model, a vacuum layer is constructed on both sides of the liquid cooling working fluid under test along a specified dimension by stretching the condensed phase simulation box structure model along both sides of a specified dimension.

[0087] Specifically, considering that the vacuum-liquid-vacuum structure (i.e., there are vacuum layers on both sides of the liquid cooling medium) is more conducive to the transformation of the liquid cooling medium from the liquid phase (i.e., condensed phase) to the gas phase, the vacuum-liquid-vacuum structure can be obtained simply and efficiently by "stretching the condensed phase simulation box structure model along both sides of a specified dimension". Therefore, in this embodiment of the invention, while keeping the molecular positions in the condensed phase simulation box structure model unchanged, a vacuum layer can be constructed on both sides of the liquid cooling medium under test along a specified dimension by stretching the condensed phase simulation box structure model along both sides of a specified dimension.

[0088] The specified dimension can be any of the dimensions of the x-axis, y-axis, and z-axis, for example, the z-axis. The stretching length can be set independently. For example, the stretching can make the length of a single vacuum layer 2.5 times the original length of the simulation box in the specified dimension. This embodiment of the invention does not limit this.

[0089] Of course, in addition to this specific method, other methods can be used to "change the condensed phase simulation box structure model to a condensed phase simulation box structure model that includes a vacuum layer", and this embodiment of the invention is not limited here.

[0090] As an optional embodiment, kinetic relaxation is performed at the target temperature based on a condensed phase simulation box structure model including a vacuum layer to determine the equilibrium gas phase density of each component molecule of the liquid cooling working fluid at the target temperature, including:

[0091] Based on the condensed phase simulation box structure model containing a vacuum layer, dynamic relaxation is performed at the target temperature to obtain the density distribution of each component molecule of the liquid cooling working fluid under test in the condensed phase simulation box structure model.

[0092] For any component molecule in the condensed phase simulation box structure model, the equilibrium gas phase density of the component molecule at the target temperature is determined by fitting the density distribution of the component molecule.

[0093] Specifically, considering the density distribution of constituent molecules in the condensed phase simulation box structure model, the equilibrium gas phase density of the constituent molecules at the target temperature can be determined by fitting the density distribution of the constituent molecules after kinetic relaxation in the condensed phase simulation box structure model. Therefore, in this embodiment of the invention, kinetic relaxation at the target temperature can be performed first based on the condensed phase simulation box structure model containing a vacuum layer to obtain the density distribution of each constituent molecule of the liquid cooling working fluid under test in the condensed phase simulation box structure model. Then, for any constituent molecule in the condensed phase simulation box structure model, the equilibrium gas phase density of the constituent molecule at the target temperature can be determined by fitting the density distribution of the constituent molecule.

[0094] Specifically, for any component molecule's density distribution in the condensed phase simulation box structure model, determining the equilibrium gas phase density of the component molecule at the target temperature by fitting the density distribution of the component molecule can include:

[0095] For any constituent molecule in the condensed phase simulation box structure model, the density distribution of the constituent molecule is fitted by a combination of hyperbolic tangent functions to determine the equilibrium gas phase density of the constituent molecule at the target temperature.

[0096] The fitting of the density distribution of the constituent molecules by combining hyperbolic tangent functions can be carried out using a self-written Python web crawler script.

[0097] As an optional embodiment, based on the molecular structure model of the liquid-cooled working fluid to be tested, the three-dimensional periodic condensed phase simulation box structure model is determined as follows:

[0098] Based on the molecular structure model of the liquid coolant to be tested, a three-dimensional periodic simulation box structure model for containing the liquid coolant to be tested is established.

[0099] The simulated box structure model was subjected to kinetic annealing to transform the liquid cooling working fluid to be tested in the simulated box structure model into a condensed phase, thus obtaining a condensed phase simulated box structure model.

[0100] Specifically, when determining a three-dimensional periodic condensed phase simulation box structure model based on the molecular structure model of the liquid cooling working fluid to be tested, a three-dimensional periodic simulation box structure model containing the liquid cooling working fluid to be tested can be established first based on the molecular structure model of the liquid cooling working fluid to be tested. Then, the simulation box structure model is subjected to kinetic annealing to transform the liquid cooling working fluid to be tested in the simulation box structure model into a condensed phase, thus obtaining a condensed phase simulation box structure model. The steps are simple and can obtain an accurate condensed phase simulation box structure model.

[0101] Specifically, based on the molecular structure model of the liquid-cooled working fluid to be tested, a three-dimensional periodic simulation box structure model for containing the liquid-cooled working fluid to be tested can be established as follows: Based on the molecular structure model of the liquid-cooled working fluid to be tested, a three-dimensional periodic simulation box structure model with a preset number of molecules and initial density is established to contain the liquid-cooled working fluid to be tested. Then, based on the OPLS-AA (Optimized Potentials for Liquid Simulations - All Atom) potential function, the force field type and charge magnitude of each atom in the simulation box structure model are calculated for use in the dynamics processing.

[0102] As an optional embodiment, the liquid cooling medium to be tested includes fluoroolefin-based working fluids;

[0103] Among them, fluoroolefin working fluids include at least one type of constituent molecule.

[0104] Specifically, fluoroolefins have attracted much attention due to their good electrical properties and low GWP (Global Warming Potential) values, and are regarded as a key area for innovative research and development of cooling media.

[0105] Of course, in addition to fluoroolefins, the liquid cooling medium to be tested can be of many other types, and this embodiment of the invention does not limit them.

[0106] Specifically, for a better explanation of the embodiments of the present invention, please refer to... Figures 2 to 4 , Figure 2 This invention provides a three-dimensional periodic simulated box structure model; Figure 3 This invention provides a condensed phase simulation box structure model; Figure 4 This invention provides an effect diagram of dynamic relaxation based on a stretched simulation box. Figure 5 This is a schematic diagram of the density distribution of fluoroolefin molecules at different temperatures provided by the present invention. Figure 2 Based on the molecular structure model of the liquid coolant to be tested, a three-dimensional periodic simulation box structure model of a cubic structure to contain the liquid coolant was established. The simulation box structure model is a cube with a side length of approximately 58 angstroms. Figure 3 To perform kinetic annealing on the simulated box structure model, the liquid cooling working fluid to be tested in the simulated box structure model was transformed into a condensed phase. The resulting condensed phase simulated box structure model has a side length of approximately 45 angstroms, which can be understood as an equilibrium model that satisfies the actual density after eliminating internal stress. Figure 4Figure a shows a condensed phase simulation box structure model containing a vacuum layer, obtained by stretching the condensed phase simulation box structure model along both sides of a specified dimension (e.g., the z-axis) while keeping the molecular positions unchanged. Figure 4 In the model, AB represents the length of the z-axis and the length of the y-axis of the condensed phase simulation box structure model. Figure 4 Figures b and c in the diagram show the kinetic relaxation effects of a condensed phase simulation chamber model containing a vacuum layer at two different target temperatures. Figure b shows a lower target temperature, indicating a clear gas-liquid coexistence-liquid phase state within the simulation chamber; while figure c shows a higher target temperature, where the gas-liquid interface has disappeared. Figure 5 It can be clearly seen that as the target temperature rises, the gas phase density gradually increases while the liquid phase density gradually decreases.

[0107] Specifically, for a better explanation of the embodiments of the present invention, please refer to... Figure 6 , Figure 6 This is a flowchart illustrating another method for predicting the boiling point of a working fluid provided by the present invention. The method for predicting the boiling point of a working fluid, using fluoroolefins as an example, in this embodiment of the invention includes:

[0108] S1: Construct a molecular structure model of the target fluoroolefin working fluid (the liquid cooling working fluid to be tested) using GaussView software; then, perform geometric optimization of the molecular structure using Gaussian software under the theoretical level of M062X / 6-31++G(d,p), and save the optimized structure as a pdb (Program Debug Database file) format file.

[0109] S2: Using PackMol software, based on the .pdb file of the molecular structure, construct a three-dimensional periodic simulation box structure model with a preset number of molecules and initial density, such as... Figure 2 Subsequently, using MolTemplate software and based on the OPLS-AA potential function, the force field type and charge magnitude of each atom in the simulated box structure model were calculated.

[0110] Specifically, the preset number of molecules and initial density of the simulated box structure model can be set independently, for example, the preset number of molecules is 300 and the initial density is 0.8 g / cm3, and the side length of the simulated box structure model can be calculated from the preset number of molecules and the initial density.

[0111] S3: Using LAMMPS software, a condensed phase simulation chamber model was obtained at 0.0001 GPa and 300 K (one atmosphere and room temperature) through a 21-step compression / decompression annealing process. Figure 3The annealing process is shown in Table 1 below. Table 1 is the process table for kinetic annealing.

[0112] The methods for kinetic relaxation and kinetic annealing include various types, such as NPT (Isothermal-Isobaric ensemble) or NVT (Canonical ensemble), etc., which are not limited in this embodiment of the invention.

[0113] Specifically, unless otherwise specified, the parameters used in the kinetic process may be as follows: three-dimensional periodic boundary conditions, OPLS-AA molecular force field, Nose Hoover hot bath, Berendsen pressure bath, and integration step size of 1 fs.

[0114] Table 1

[0115]

[0116] S4: Based on the simulated box structure model file after kinetic annealing, keeping the coordinates of each atom unchanged and the simulated box lengths along the x and y axes constant, a vacuum layer is constructed along the z-axis, with a length 2.5 times the z-axis length of the simulated box structure model, thus constructing a vacuum-liquid-vacuum simulated box, as follows. Figure 4 As shown in Figure a.

[0117] S5: Using LAMMPS software, based on the above vacuum-liquid-vacuum simulation chamber structure model, perform NVT kinetic simulation at a preset temperature. The equilibrium phase duration is 400 ps, ​​and the generation phase duration is 600 ps. Based on the kinetic trajectory of the generation phase, obtain the density distribution along the z-axis. Figure 4 Figures b and c show the simulation chamber structure models after NVT kinetic equilibrium at two different temperatures. Figure b represents the lower target temperature, where a clear gas-liquid coexistence-liquid phase state exists in the simulation chamber; while Figure c represents the higher target temperature, where the gas-liquid interface has disappeared. Figure 5 The figure shows the density distribution of a certain fluoroolefin molecule at different temperatures. It can be seen that as the temperature increases, the gas phase density gradually increases while the liquid phase density gradually decreases.

[0118] S6: By using a self-written Python script, the density distribution is fitted based on the hyperbolic tangent function of the combination to obtain the gas phase density of the target working fluid at a preset temperature (if it is a mixed working fluid, the gas phase density of each component molecule is obtained sequentially).

[0119] S7: Based on the PackMol software and the pdb file of the molecular structure in S1, a three-dimensional periodic gas phase simulation box model of the liquid-cooled working fluid to be tested is constructed with the gas phase density as the target density (if it is a mixed working fluid, the molar ratio of the substances is calculated based on the gas phase density, and the gas phase simulation box structure model is constructed based on the molar ratio of the substances and the total gas phase density); then, using the MolTemplate software, the force field type and charge magnitude of each atom in the simulation box are calculated based on the OPLS-AA potential function form.

[0120] S8: Using LAMMPS software, based on the gas phase simulation box structure model, perform NVT dynamic simulation at a preset temperature with an integration step size of 0.1fs, an equilibrium phase duration of 200ps, a generation phase duration of 200ps, and obtain the equilibrium gas phase pressure at the preset temperature based on the generation phase trajectory.

[0121] S9: The preset temperature range is 325K to 600K, with a temperature step of 25K, for a total of 12 temperature points. Based on the above 12 temperature points, repeat S4 to S8 to obtain the temperature-equilibrium gas phase pressure relationship.

[0122] S10: Fit the "temperature-equilibrium vapor pressure relationship" based on the Claussius-Clapeyron equation, and calculate the standard boiling point of the liquid-cooled working fluid based on the fitted equation (if it is a mixed working fluid, the temperature point is increased by interpolation so that the equilibrium vapor pressure converges to standard atmospheric pressure). Figure 7 The fitting results and fitting error of the temperature-pressure curve for a certain fluoroolefin molecule are presented. Figure 7 The determination coefficient R in 2 Used to measure goodness of fit, the value is in the range of 0-1. The closer it is to 1, the better the goodness of fit.

[0123] In addition, to further verify the effectiveness of the working fluid boiling point prediction method in the embodiments of the present invention, please refer to... Figure 8 , Figure 8 The figure shows a comparison of the prediction results of the boiling point of a working fluid provided by the present invention. The figure compares the prediction accuracy of the boiling point prediction method of the working fluid in the embodiments of the present invention with that of the "boiling point prediction method based on GIPF (Group-Interaction Parameter Function)". The closer to the diagonal y=x, the more accurate the prediction. That is, the prediction accuracy of the boiling point prediction method of the working fluid in the embodiments of the present invention is better than that of the "boiling point prediction method based on GIPF".

[0124] The “GIPF-based boiling point prediction method” originated from a GIPF-based prediction method proposed in a paper published in J. Phys. Chem., 97, 9369 (1993).

[0125] Please refer to Figure 9 , Figure 9 This is a schematic diagram of a working fluid boiling point prediction device provided by the present invention. The working fluid boiling point prediction device includes:

[0126] Module 91 is used to establish molecular structure models of any type of constituent molecules of the liquid cooling working fluid to be tested.

[0127] The first determining module 92 is used to determine a three-dimensional periodic condensed phase simulation box structure model based on the molecular structure model of the liquid cooling working fluid to be tested, wherein the condensed phase simulation box structure model is used to contain the liquid cooling working fluid to be tested in the condensed phase.

[0128] The second determining module 93 is used to determine the equilibrium gas phase pressure of the liquid cooling working fluid under test at multiple preset temperatures based on the condensed phase simulation box structure model and the molecular dynamics method.

[0129] The prediction module 94 is used to predict the boiling point of the liquid cooling medium under test based on the equilibrium gas phase pressure at multiple preset temperatures.

[0130] For a description of the working fluid boiling point prediction device in the embodiments of the present invention, please refer to the aforementioned embodiments of the working fluid boiling point prediction method. The embodiments of the present invention will not be repeated here.

[0131] Please refer to Figure 10 , Figure 10 This is a schematic diagram of a working fluid boiling point prediction device provided by the present invention. The working fluid boiling point prediction device includes:

[0132] Memory 101 is used to store computer programs;

[0133] The processor 102 is used to execute a computer program to implement the steps of the working fluid boiling point prediction method as described in the foregoing embodiments.

[0134] For a description of the working fluid boiling point prediction device in the embodiments of the present invention, please refer to the aforementioned embodiments of the working fluid boiling point prediction method. The embodiments of the present invention will not be repeated here.

[0135] The present invention also provides a computer-readable storage medium storing a computer program, which, when executed by a processor, implements the steps of the working fluid boiling point prediction method as described in the foregoing embodiments.

[0136] For a description of the computer-readable storage medium in the embodiments of the present invention, please refer to the aforementioned embodiments of the working fluid boiling point prediction method; the embodiments of the present invention will not be repeated here.

[0137] The various embodiments in this specification are described in a progressive manner, with each embodiment focusing on its differences from other embodiments. Similar or identical parts between embodiments can be referred to interchangeably. For the apparatus disclosed in the embodiments, since it corresponds to the method disclosed in the embodiments, the description is relatively simple; relevant parts can be referred to the method section. It should also be noted that in this specification, relational terms such as "first" and "second" are used only to distinguish one entity or operation from another, and do not necessarily require or imply any such actual relationship or order between these entities or operations. Furthermore, the terms "comprising," "including," or any other variations thereof are intended to cover non-exclusive inclusion, such that a process, method, article, or apparatus that comprises a list of elements includes not only those elements but also other elements not expressly listed, or elements inherent to such a process, method, article, or apparatus. Without further limitations, an element defined by the phrase "comprising a..." does not exclude the presence of other identical elements in the process, method, article, or apparatus that includes that element.

[0138] The above description of the disclosed embodiments enables those skilled in the art to make or use the invention. Various modifications to these embodiments will be readily apparent to those skilled in the art, and the general principles defined herein may be implemented in other embodiments without departing from the spirit or scope of the invention. Therefore, the invention is not to be limited to the embodiments shown herein, but is to be accorded the widest scope consistent with the principles and novel features disclosed herein.

Claims

1. A method for predicting the boiling point of a working fluid, characterized in that, include: For any type of constituent molecules of the liquid cooling working fluid to be tested, establish a molecular structure model of the constituent molecules; Based on the molecular structure model of the liquid cooling working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model is determined, wherein the condensed phase simulation box structure model is used to contain the condensed phase of the liquid cooling working fluid to be tested. Based on the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid cooling working fluid under test at multiple preset temperatures was determined by molecular dynamics methods. The boiling point of the liquid cooling medium under test is predicted based on the equilibrium gas phase pressure at multiple preset temperatures.

2. The method for predicting the boiling point of a working fluid according to claim 1, characterized in that, Based on the condensed phase simulation box structure model, the equilibrium gas phase pressures of the liquid cooling working fluid under test at multiple preset temperatures were determined using molecular dynamics methods, including: Select a preset temperature that has not been simulated as the target temperature; Based on the condensed phase simulation box structure model, the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature is determined. Based on the equilibrium gas phase density of each component molecule at the target temperature, a three-dimensional periodic gas phase simulation box structure model is established, wherein the gas phase simulation box structure model is used to contain the gas phase of the liquid cooling working fluid to be tested. Based on the gas phase simulation box structure model, kinetic relaxation is performed at the target temperature to determine the equilibrium gas phase pressure of the liquid cooling working fluid under test at the target temperature; If there is a preset temperature that has not been simulated, return to the step of selecting a preset temperature that has not been simulated as the target temperature; If no preset temperature is available that has not been simulated, the simulation ends.

3. The method for predicting the boiling point of a working fluid according to claim 2, characterized in that, Based on the condensed phase simulation box structure model, the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature is determined as follows: While keeping the molecular positions unchanged in the condensed phase simulation box structure model, the condensed phase simulation box structure model is changed to a condensed phase simulation box structure model that includes a vacuum layer. Based on the condensed phase simulation box structure model containing a vacuum layer, kinetic relaxation was performed at the target temperature to determine the equilibrium gas phase density of each component molecule of the liquid cooling working fluid under test at the target temperature.

4. The method for predicting the boiling point of a working fluid according to claim 3, characterized in that, While keeping the molecular positions unchanged in the condensed phase simulation box structure model, changing the condensed phase simulation box structure model to a condensed phase simulation box structure model that includes a vacuum layer includes: While keeping the molecular positions unchanged in the condensed phase simulation box structure model, a vacuum layer is constructed on both sides of the liquid cooling working fluid under test along a specified dimension by stretching the condensed phase simulation box structure model along both sides of a specified dimension.

5. The method for predicting the boiling point of a working fluid according to claim 3, characterized in that, Based on a condensed phase simulation box structure model including a vacuum layer, kinetic relaxation was performed at the target temperature to determine the equilibrium gas phase density of each component of the liquid cooling working fluid at the target temperature, including: Based on the condensed phase simulation box structure model containing a vacuum layer, dynamic relaxation is performed at the target temperature to obtain the density distribution of each component molecule of the liquid cooling working fluid under test in the condensed phase simulation box structure model. For any component molecule in the condensed phase simulation box structure model, the equilibrium gas phase density of the component molecule at the target temperature is determined by fitting the density distribution of the component molecule.

6. The method for predicting the boiling point of a working fluid according to claim 1, characterized in that, Based on the molecular structure model of the liquid-cooled working fluid to be tested, the three-dimensional periodic condensed phase simulation box structure model is determined as follows: Based on the molecular structure model of the liquid coolant to be tested, a three-dimensional periodic simulation box structure model for containing the liquid coolant to be tested is established. The simulated box structure model is subjected to kinetic annealing to transform the liquid cooling working fluid to be tested in the simulated box structure model into a condensed phase, thereby obtaining a condensed phase simulated box structure model.

7. The method for predicting the boiling point of a working fluid according to any one of claims 1 to 6, characterized in that, The liquid cooling working fluid to be tested includes fluoroolefin-based working fluids; The fluoroolefin working fluid includes at least one type of constituent molecule.

8. A device for predicting the boiling point of a working fluid, characterized in that, include: A module is established to build a molecular structure model of any type of constituent molecule of the liquid cooling working fluid to be tested. The first determining module is used to determine a three-dimensional periodic condensed phase simulation box structure model based on the molecular structure model of the liquid cooling working fluid to be tested, wherein the condensed phase simulation box structure model is used to contain the liquid cooling working fluid to be tested in a condensed phase. The second determining module is used to determine the equilibrium gas phase pressure of the liquid cooling working fluid under test at multiple preset temperatures based on the condensed phase simulation box structure model and using molecular dynamics methods. The prediction module is used to predict the boiling point of the liquid cooling medium under test based on the equilibrium gas phase pressure at multiple preset temperatures.

9. A device for predicting the boiling point of a working fluid, characterized in that, include: Memory, used to store computer programs; A processor, configured to implement the steps of the working fluid boiling point prediction method as described in any one of claims 1 to 7 when executing the computer program.

10. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores a computer program that, when executed by a processor, implements the steps of the working fluid boiling point prediction method as described in any one of claims 1 to 7.

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