WO2023137818A1 - 一种混凝土体系中聚羧酸系减水剂性能测试方法及系统 - Google Patents

一种混凝土体系中聚羧酸系减水剂性能测试方法及系统 Download PDF

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WO2023137818A1
WO2023137818A1 PCT/CN2022/077162 CN2022077162W WO2023137818A1 WO 2023137818 A1 WO2023137818 A1 WO 2023137818A1 CN 2022077162 W CN2022077162 W CN 2022077162W WO 2023137818 A1 WO2023137818 A1 WO 2023137818A1
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model
polycarboxylate water
interface
water reducer
rigid body
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French (fr)
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侯东帅
王慕涵
纪翔
王攀
王鑫鹏
张悦
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青岛理工大学
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    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
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    • G06F30/00—Computer-aided design [CAD]
    • G06F30/20—Design optimisation, verification or simulation
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
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    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
    • G06F2119/08—Thermal analysis or thermal optimisation
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
    • G06F2119/14—Force analysis or force optimisation, e.g. static or dynamic forces

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  • the invention relates to the technical field of concrete performance evaluation and concrete admixture, in particular to a performance testing method and system of a polycarboxylate water reducer in a concrete system.
  • the third-generation high-efficiency superplasticizer represented by polycarboxylate superplasticizer has many excellent properties and excellent comprehensive performance, which can greatly improve the workability of fresh concrete, and is also widely used in the preparation of high-strength concrete.
  • Polycarboxylate superplasticizer is an important admixture in modern concrete technology. As a high-efficiency superplasticizer in the cement industry, its main function is to reduce the water-cement ratio and control the setting time without losing fluidity.
  • polycarboxylate water reducer is the only high-efficiency water reducer that can maintain good fluidity of concrete after reaching a water-binder ratio of 2.0, and polycarboxylate water reducer maintains concrete fluidity for a longer time than traditional naphthalene sulfonate water reducers. Therefore, polycarboxylate superplasticizers are widely used in high-performance concrete materials such as self-compacting concrete and ultra-high performance concrete.
  • the present invention provides a method and system for testing the performance of polycarboxylate water reducers in concrete systems.
  • the present invention provides the following scheme:
  • a method for testing the performance of a polycarboxylate water reducer in a concrete system comprising:
  • the interface model of cement slurry is constructed based on the calcium silicate hydrate gel (C-S-H) model and the polycarboxylate water reducer molecular dynamics model; the first end of the calcium silicate hydrate gel (C-S-H) model in the interface model is set as the first rigid body, and the second end of the calcium silicate hydrate gel (C-S-H) model in the interface model is set as the second rigid body;
  • the molecular dynamics simulation parameters include: temperature, time step and rigid body thickness;
  • the interface model of the cement paste under standard atmospheric pressure is obtained by simulating based on the first preset condition
  • the coordinate position of the first side atom in the second rigid body on the x-axis of the space coordinate system is obtained based on the second preset condition simulation; the space coordinate system takes the boundary point at one end of the bottom of the second rigid body as the origin;
  • the performance of the polycarboxylate water reducer in concrete is determined according to the interfacial friction.
  • the interface model of the cement slurry is constructed based on the calcium silicate hydrate gel (C-S-H) model and the molecular dynamics model of the polycarboxylate water reducer, specifically including:
  • the molecular dynamics model of the polycarboxylate water reducer and the water molecule model are embedded in the intermediate defect space of the calcium silicate hydrate gel (C-S-H) model.
  • the interface model of the cement slurry under standard atmospheric pressure is obtained through simulation based on the first preset conditions, specifically including:
  • the second rigid body in the first interface model is fixed along the z-axis of the space coordinate system, and a constant normal load of a preset value is applied to the first rigid body of the first interface model to simulate the interface model of the cement slurry under standard atmospheric pressure.
  • the coordinate position of the first side atom in the second rigid body on the x-axis of the space coordinate system is obtained based on the second preset condition simulation, specifically including:
  • the size of the calcium silicate hydrate gel (CSH) model is
  • the polycarboxylate water reducer is one of methoxy polyethylene glycol monomethyl ether type polycarboxylate water reducer, methallyl alcohol polyoxyethylene ether type polycarboxylate water reducer, isobutenol polyoxyethylene ether type polycarboxylate water reducer, 4-hydroxybutyl vinyl ether type polycarboxylate ethylenic polycarboxylate water reducer and propyl polyoxyethylene ether type polycarboxylate water reducer.
  • the size of the intermediate defect space of the calcium silicate hydrate gel (CSH) model with intermediate defect spaces is
  • the invention discloses the following technical effects:
  • the method for testing the performance of polycarboxylate-based water-reducers in concrete systems provided by the present invention is based on the calcium silicate hydrate gel (C-S-H) model and the polycarboxylate-based water-reducer molecular dynamics model to construct an interface model, which can properly cover the complexity of the cement particle interface and the variability of polycarboxylate-based water-reducers, and can also establish the relationship between the microstructure of polycarboxylate-based water-reducers and the macroscopic fluidity of cement across multiple scales.
  • C-S-H calcium silicate hydrate gel
  • the frictional resistance at the interface is accurately calculated to accurately test the performance of the polycarboxylate water reducer, shorten the screening cycle of the polycarboxylate water reducer, and improve the efficiency of performance optimization.
  • the present invention reveals the specific action process of polycarboxylate-based water reducers in cement from a microscopic scale, which helps to understand the mechanism of influence of polycarboxylate-based water-reducers on cement performance, thereby providing theoretical support for the molecular structure design and optimization of polycarboxylate-based water-reducers, and at the same time providing guidance for the experimental development of polycarboxylate-based water-reducers or the production process of finished products.
  • the present invention also provides a performance test system of polycarboxylate water reducer in concrete system, the system includes:
  • the interface model building module is used to construct the interface model of cement slurry based on the calcium silicate hydrate gel (C-S-H) model and the molecular dynamics model of the polycarboxylate water reducer; the first end of the calcium silicate hydrate gel (C-S-H) model in the interface model is set as the first rigid body, and the second end of the calcium silicate hydrate gel (C-S-H) model in the interface model is set as the second rigid body;
  • the simulation parameter setting module is used to set the molecular dynamics simulation parameters; the molecular dynamics simulation parameters include: temperature, time step and rigid body thickness;
  • the simulation module is used to simulate the interface model of the cement paste under standard atmospheric pressure based on the first preset condition after assigning the molecular dynamics simulation parameters to the interface model;
  • the coordinate position determination module is used to assign the molecular dynamics simulation parameters to the interface model of the cement slurry under standard atmospheric pressure, and obtain the coordinate position of the first side atom in the second rigid body on the x-axis of the space coordinate system based on the second preset condition simulation; the space coordinate system takes the boundary point at one end of the bottom of the second rigid body as the origin;
  • An interface friction determination module configured to determine the interface friction according to the coordinate position
  • the performance determination module is used to determine the performance of the polycarboxylate water reducer in concrete according to the interface friction force.
  • Fig. 1 is the flowchart of the polycarboxylate water reducer performance test method in the concrete system provided by the present invention
  • Fig. 2 is a schematic diagram of an interface model provided by an embodiment of the present invention.
  • Fig. 3 is a schematic diagram of the first molecular simulation process provided by the embodiment of the present invention.
  • Fig. 4 is a schematic diagram of the second molecular simulation process provided by the embodiment of the present invention.
  • Fig. 5 is a chemical structure diagram of a methoxyethylene glycol methyl ether type polycarboxylate water reducer monomer provided by an embodiment of the present invention
  • Fig. 6 is the test diagram of the interface friction force provided by the embodiment of the present invention.
  • Fig. 7 is the test diagram of the interface average friction force provided by the embodiment of the present invention.
  • Fig. 8 is a schematic structural diagram of a performance testing system for polycarboxylate-based water reducers in concrete systems provided by the present invention.
  • the purpose of the present invention is to provide a method and system for testing the performance of polycarboxylate-based water-reducers in concrete systems, so as to accurately reflect the influence of polycarboxylate-based water-reducers on the fluidity of concrete, and then accurately evaluate the performance of polycarboxylate-based water-reducers, shorten the screening cycle of polycarboxylate-based water-reducers, and improve performance optimization efficiency.
  • the polycarboxylate water reducer performance test method in the concrete system provided by the present invention includes:
  • Step 100 Construct an interface model of cement paste based on the calcium silicate hydrate gel (CSH) model and the polycarboxylate superplasticizer model.
  • the interface model includes a calcium silicate hydrate gel (CSH) model with an intermediate defect space, and a molecular dynamics model and a water molecule model of a polycarboxylate superplasticizer embedded in the intermediate defect space of the calcium silicate hydrate gel (CSH) model.
  • the present invention chooses Tobermullite, as a structural analog of CSH gel, will Tobermorite unit cell obtains calcium silicate hydrate gel (CSH) model along axis a, b and c supercell, as a specific embodiment of the present invention, the size of described calcium silicate hydrate gel (CSH) model can be specifically
  • the calcium silicate hydrate gel (CSH) model of this size is suitable in size, easy to modify, convenient to fill with polycarboxylate superplasticizer and water molecules, and conducive to better simulation of cement particle interface to form a more accurate interface model.
  • the calcium silicate hydrate gel (C-S-H) model with intermediate defect spaces in the step 100 can be constructed according to the following method: supercell the structural analogs of the C-S-H gel to obtain the calcium silicate hydrate gel (C-S-H) model; remove the middle silicon chain layer of the calcium silicate hydrate gel (C-S-H) model to obtain the calcium silicate hydrate gel (C-S-H) model with intermediate defect spaces.
  • removing the middle silicon chain layer preferably includes: removing the four layers of silicon chains located in the middle of the calcium silicate hydrate gel (C-S-H) model space and Ca atoms and water molecules having a chemical coordination relationship with each silicon chain.
  • the present invention preferably further includes removing the bottom silicon chain layer and the top silicon chain layer of the calcium silicate hydrate gel (C-S-H) model having intermediate defect spaces.
  • removing the bottom silicon chain layer preferably includes: removing a layer of silicon chains located at the bottom of the calcium silicate hydrate gel (C-S-H) model space and Ca atoms and water molecules having a chemical coordination relationship with each silicon chain.
  • removing the top silicon chain layer preferably includes: removing a layer of silicon chains located at the top of the calcium silicate hydrate gel (C-S-H) model space and Ca atoms and water molecules having a chemical coordination relationship with each silicon chain.
  • the interface model in step 100 can be obtained by implementing the following method: the molecular dynamics model and the water molecule model of the polycarboxylate water reducer are embedded in the intermediate defect space of the calcium silicate hydrate gel (C-S-H) model.
  • the molecular dynamics model of the polycarboxylate water reducer is to draw the molecular structure of the polycarboxylate water reducer monomer according to the chemical structure of the polycarboxylate water reducer monomer, polymerize the monomer molecules of the polycarboxylate water reducer to construct the molecular structure of the polycarboxylate water reducer, and then use the Forcite Tools module in the Materials Studio software to perform molecular dynamics optimization on the molecular structure of the polycarboxylate water reducer to obtain a molecular dynamics model of the polycarboxylate water reducer.
  • the molecular dynamics model of polycarboxylate water reducer is methoxypolyethylene glycol monomethyl ether type polycarboxylate water reducer (MPEG-PCE) molecular dynamics model (as shown in Figure 5), methallyl alcohol polyoxyethylene ether type polycarboxylate water reducer (TPEG-PCE) molecular dynamics model, isobutenol polyoxyethylene ether type polycarboxylate water reducer (HPEG-PCE) molecular dynamics model, 4-hydroxybutyl vinyl ether type polycarboxylate type One of the molecular dynamics models of polycarboxylate water reducer (VPEG-PCE) and propyl polyoxyethylene ether type polycarboxylate water reducer (APEG-PCE) molecular dynamics model.
  • MPEG-PCE methoxypolyethylene glycol monomethyl ether type polycarboxylate water reducer
  • TPEG-PCE methallyl alcohol polyoxyethylene ether type polycarboxylate water reducer
  • HPEG-PCE
  • the number of carboxylic acid-based water-reducer molecules in the polycarboxylate-based water-reducer molecular dynamics model is adapted to the size of the intermediate defect space of the calcium silicate hydrate gel (C-S-H) model with intermediate defect spaces.
  • This embodiment of the present invention has no special requirements on the method for establishing the water molecule model.
  • the embedding quantity of the water molecule model is determined according to the water content of the formed interface model.
  • the size of the intermediate defect space of the calcium silicate hydrate gel (CSH) model with the intermediate defect space is Controlling the defect size is beneficial to the filling of the polycarboxylate superplasticizer molecular dynamics model and water molecule model, and accurately simulates the polycarboxylate superplasticizer at the interface between cement particles.
  • CSH calcium silicate hydrate gel
  • Step 101 Setting molecular dynamics simulation parameters.
  • Molecular dynamics simulation parameters include: temperature, time step size, and rigid body thickness.
  • the temperature is set to 298K
  • the temperature control method selects the Berendsen method
  • the time step is set to 1fs
  • the top of the calcium silicate hydrate gel (CSH) model in the interface model is set as the first rigid body
  • the bottom of the calcium silicate hydrate gel (CSH) model in the interface model is set as the second rigid body
  • the thickness of the first rigid body and the second rigid body is set to
  • Step 102 After assigning the molecular dynamics simulation parameters to the interface model, the interface model of the cement paste under standard atmospheric pressure is simulated based on the first preset condition. For example, after assigning molecular dynamics simulation parameters to the interface model, the second rigid body is fixed along the z-axis direction, and a constant normal load of 1 atm is applied to the first rigid body along the negative direction of the z-axis (as shown in Figure 3). The normal load acts uniformly on the surface of the first rigid body to simulate the state of cement paste under standard atmospheric pressure.
  • This process is mainly based on the molecular dynamics simulation of the interface model based on lammps software.
  • the present invention can adopt multiple methods to carry out molecular dynamics simulation on the interface model, and preferably utilizes lammps software to carry out molecular dynamics simulation on the interface model. This method has high simulation degree, high calculation efficiency, and accurate and reliable results.
  • Step 103 After assigning the molecular dynamics simulation parameters to the interface model of the cement slurry under standard atmospheric pressure, the coordinate position of the first side atom in the second rigid body on the x-axis of the space coordinate system is obtained through simulation based on the second preset condition.
  • the space coordinate system takes the boundary point at the front end of the bottom of the second rigid body as the origin.
  • the first rigid body is set at a constant speed along the positive direction of the x-axis, and the other parts of the calcium silicate hydrate gel (C-S-H) model are free to move.
  • the second rigid body is connected to a spring with a fixed stiffness coefficient of 0.001N/m (as shown in Figure 4) to simulate the shear motion process between cement particles, and record the coordinate position of the leftmost atom in the lower rigid body in the x-axis direction during the shear motion process.
  • the constant speed is set to 1 m/s.
  • the present invention sets a constant speed of 1m/s, and the movement of the upper rigid body drives the movements of the lower parts to more realistically simulate the relative movement between cement particles in the cement paste, improving the accuracy and precision of the simulation test.
  • Step 104 Determine the interface friction force according to the coordinate position.
  • the spring force F during the shearing process can be calculated through the coordinate position of the leftmost atom in the x-axis direction, that is, the interfacial friction force, where the calculation formula of F is as follows:
  • k is the stiffness coefficient of the spring
  • x n is the coordinate position of the leftmost atom in the x-axis direction
  • x o is the initial coordinate position of the leftmost atom in the x-axis direction.
  • Step 105 Determine the performance of the polycarboxylate water reducer in concrete according to the interface friction. Specifically, the interfacial friction curve during the shearing process of the interface model is obtained based on the interfacial friction force, and the performance of the polycarboxylate water reducer in concrete is evaluated by comparing the magnitude of the interfacial friction force. Before obtaining the friction curve between interfaces, the obtained interface friction data can also be processed by using Origin software. This data processing method is easy to operate, high in efficiency, accurate in processing results, and easy to use.
  • methoxypolyethylene glycol monomethyl ether type polycarboxylate water reducer MPEG-PCE monomer molecular structure
  • the molecular structure of methoxypolyethylene glycol monomethyl ether type polycarboxylate water reducer monomer was drawn, and the molecular structure of four methoxypolyethylene glycol monomethyl ether type polycarboxylate water reducers was polymerized and then dynamically optimized to obtain the molecular dynamics model of methoxypolyethylene glycol monomethyl ether type polycarboxylate water reducer. Create a water molecule model based on the water molecular formula.
  • the simulation ensemble selects the regular ensemble, the temperature is set to 298K, the temperature control method is selected as the Berendsen method, the time step is set to 1fs, and the upper part of the top CSH model and the lower part of the bottom CSH model in the interface model are respectively set to have a thickness of rigid body.
  • the upper rigid body is set at a constant speed along the positive direction of the x-axis, and the other parts of the C-S-H model are free to move.
  • the lower rigid body is connected to a fixed spring with a stiffness coefficient of 0.001N/m to simulate the shearing motion process between cement particles, and record the coordinate position of the leftmost atom in the lower rigid body in the x-axis direction during the shearing motion process.
  • the simulation time is set to 2ns.
  • the spring force F during the shearing process can be calculated, that is, the friction force between the interfaces, where the calculation formula of F is as above formula (1) and (2).
  • step 7) Process the data obtained in step 6) to obtain the interfacial friction curve during the shearing process of the interface model (as shown in Figure 6), and compare the magnitude of the interfacial friction to evaluate the performance of the polycarboxylate-based water reducer in concrete (as shown in Figure 7).
  • the method for testing the performance of polycarboxylate-based water-reducers in concrete systems is a simulation test and evaluation method for the performance of polycarboxylate-based water-reducers in concrete systems using computer simulation technology.
  • This is a method based on molecular dynamics simulation design.
  • the interface model built by the technical solution of the present invention can properly cover the complexity of the cement particle interface and the variability of polycarboxylate-based water-reducers. It can also establish the relationship between the microstructure of polycarboxylate-based water-reducers and the macroscopic fluidity of cement across multiple scales. By accurately calculating the friction resistance at the interface, it can be further applied to evaluate the performance of polycarboxylate water reducer.
  • the technical solution of the present invention reveals the action process of the polycarboxylate water-reducer in cement from a microscopic scale, which helps to understand the mechanism of the influence of the polycarboxylate water-reducer on the performance of cement, thereby providing theoretical support for the design and optimization of the molecular structure of the polycarboxylate water-reducer, and at the same time providing guidance for the experimental development of the polycarboxylate water-reducer or the production process of the finished product.
  • the present invention also provides a performance test system of the polycarboxylate water-reducer in the concrete system, as shown in FIG.
  • the interface model construction module 800 is used for constructing the interface model of the cement paste based on the calcium silicate hydrate gel (C-S-H) model and the polycarboxylate superplasticizer model.
  • the simulation parameter setting module 801 is used to set molecular dynamics simulation parameters.
  • Molecular dynamics simulation parameters include: temperature, time step size, and rigid body thickness.
  • the simulation module 802 is used to obtain the interface model of the cement paste under standard atmospheric pressure based on the first preset condition after assigning the molecular dynamics simulation parameters to the interface model.
  • the coordinate position determination module 803 is used to assign the molecular dynamics simulation parameters to the interface model of the cement slurry under standard atmospheric pressure, and obtain the coordinate position of the first side atom in the second rigid body on the x-axis of the space coordinate system based on the second preset condition.
  • the space coordinate system takes the boundary point at one end of the bottom of the second rigid body as the origin.
  • the interface friction determination module 804 is used to determine the interface friction according to the coordinate position.
  • the performance determination module 805 is used to determine the performance of the polycarboxylate water reducer in concrete according to the interface friction force.
  • each embodiment in this specification is described in a progressive manner, each embodiment focuses on the difference from other embodiments, and the same and similar parts of each embodiment can be referred to each other.
  • the description is relatively simple, and for the related information, please refer to the description of the method part.

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Abstract

混凝土体系中聚羧酸系减水剂性能测试方法和系统，基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂分子动力学模型构建界面模型，能覆盖水泥颗粒界面的复杂性和聚羧酸系减水剂的多变性，还能跨越多个尺度建立聚羧酸系减水剂的微观结构与水泥宏观流动性之间的联系。并且，基于构建的界面模型准确地计算摩擦阻力，以对聚羧酸系减水剂的性能进行精确测试，缩短聚羧酸系减水剂的筛选周期，提高性能优化效率。此外，从微观尺度揭示了聚羧酸系减水剂在水泥中的具体作用过程，有助于理解聚羧酸系减水剂对水泥工作性能的影响机制，从而对聚羧酸系减水剂的分子结构设计与优化提供理论支撑，还能对聚羧酸系减水剂的试验研发或者成品生产过程开展指导。

Description

一种混凝土体系中聚羧酸系减水剂性能测试方法及系统
本申请要求于2022年1月24日提交中国专利局、申请号为202210078952.X、发明名称为“一种混凝土体系中聚羧酸系减水剂性能测试方法及系统”的中国专利申请的优先权，其全部内容通过引用结合在本申请中。
技术领域
本发明涉及混凝土性能评价和混凝土外加剂技术领域，特别是涉及一种混凝土体系中聚羧酸系减水剂性能测试方法及系统。
背景技术
近年来，随着混凝土技术的飞速发展，减水剂产品也随之不断更新迭代。以聚羧酸系减水剂为代表的第三代高效减水剂具备诸多优异的性能，综合性能优良，能在很大程度上提高新拌混凝土的和易性，在配制高强性能混凝土方面也应用广泛。聚羧酸系减水剂是现代混凝土技术中重要的外加剂，作为一种水泥工业中的高效减水剂，其主要作用是在不损失流动性的前提下，降低水灰比，控制凝结时间。目前，聚羧酸系减水剂是唯一能够在达到2.0的水胶比后使混凝土保持良好的流动性的高效减水剂，并且聚羧酸系减水剂相较于传统的萘磺酸盐类减水剂保持混凝土流动性的时间更长。因此，聚羧酸系减水剂被广泛应用于自密实混凝土和超高性能混凝土等高性能混凝土材料中。
现有技术中有一些关于聚羧酸系减水剂掺入混凝土流动性的实验研究，这些传统研究方法包含塌落度实验、维勃稠度实验、跳桌实验、重塑实验和变形实验等。然而，传统的实验方法必须首先获得聚羧酸系减水剂分子，无法在为获得聚羧酸系减水剂分子时对其性能进行预先测试检验。并且这些测试方法的实验时间较长、实验步骤繁琐，使得聚羧酸系减水剂性能评价周期较长，不利于高效的进行设计。
发明内容
为解决现有技术存在的上述问题，本发明提供了一种混凝土体系中聚羧酸系减水剂性能测试方法及系统。
为实现上述目的，本发明提供了如下方案：
一种混凝土体系中聚羧酸系减水剂性能测试方法，包括：
基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂分子动力学模型构建水泥浆体的界面模型；将所述界面模型中水化硅酸钙凝胶(C-S-H)模型的第一端部设置为第一刚体，将所述界面模型中水化硅酸钙凝胶(C-S-H)模型的第二端部设置为第二刚体；
设置分子动力学模拟参数；所述分子动力学模拟参数包括：温度、时间步长和刚体厚度；
将所述分子动力学模拟参数赋予所述界面模型后，基于第一预设条件模拟得到水泥浆体在标准大气压下的界面模型；
将所述分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型后，基于第二预设条件模拟得到第二刚体中第一侧面原子在空间坐标系x轴上的坐标位置；所述空间坐标系以第二刚体底部的一端的边界点为原点；
根据所述坐标位置确定界面摩擦力；
根据所述界面摩擦力确定聚羧酸系减水剂在混凝土中的性能。
优选地，所述基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂分子动力学模型构建水泥浆体的界面模型，具体包括：
将C-S-H凝胶的结构类似物进行超晶胞，得到水化硅酸钙凝胶(C-S-H)模型；移除所述水化硅酸钙凝胶(C-S-H)模型中间硅链层，得到具有中间缺陷空间的水化硅酸钙凝胶(C-S-H)模型；
将聚羧酸系减水剂分子动力学模型和水分子模型嵌入所述水化硅酸钙凝胶(C-S-H)模型的中间缺陷空间中。
优选地，将所述分子动力学模拟参数赋予所述界面模型后，基于第一预设条件模拟得到水泥浆体在标准大气压下的界面模型，具体包括：
将所述分子动力学模拟参数赋予所述界面模型得到第一界面模型；
将所述第一界面模型中的第二刚体沿所述空间坐标系的z轴固定，并在所 述第一界面模型的第一刚体上施加预设值的恒定法向载荷，以模拟得到水泥浆体在标准大气压下的界面模型。
优选地，将所述分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型后，基于第二预设条件模拟得到第二刚体中第一侧面原子在空间坐标系x轴上的坐标位置，具体包括：
将所述分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型，得到第二界面模型；
将所述第二界面模型中的第一刚体沿所述空间坐标系的x轴以预设速度运动，并采用所述第二界面模型中的第二刚体和弹簧模拟水泥颗粒间的剪切运动过程，记录所述剪切运动过程中第二刚体的第一侧面原子在空间坐标系x轴上的坐标位置。
优选地，所述水化硅酸钙凝胶(C-S-H)模型的尺寸为
Figure PCTCN2022077162-appb-000001
优选地，所述聚羧酸系减水剂为甲氧基聚乙二醇单甲醚型聚羧酸系减水剂、甲基烯丙醇聚氧乙烯醚型聚羧酸系减水剂、异丁烯醇聚氧乙烯醚型聚羧酸系减水剂、4-羟丁基乙烯基醚型聚羧酸系烯型聚羧酸系减水剂和丙基聚氧乙烯醚型聚羧酸系减水剂中的一种。
优选地，所述具有中间缺陷空间的水化硅酸钙凝胶(C-S-H)模型的中间缺陷空间的尺寸为
Figure PCTCN2022077162-appb-000002
根据本发明提供的具体实施例，本发明公开了以下技术效果：
本发明提供的混凝土体系中聚羧酸系减水剂性能测试方法，基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂分子动力学模型构建界面模型，能适当地覆盖水泥颗粒界面的复杂性和聚羧酸系减水剂的多变性，还能够跨越多个尺度建立聚羧酸系减水剂的微观结构与水泥宏观流动性之间的联系。并且，基于构建的界面模型准确地计算界面处的摩擦阻力，以对聚羧酸系减水剂的性能进行精确测试，缩短聚羧酸系减水剂的筛选周期，提高性能优化效率。此外，本发明从微观尺度揭示了聚羧酸系减水剂在水泥中的具体作用过程，有助于理解聚羧酸系减水剂对水泥工作性能的影响机制，从而对聚羧酸系减水剂的分子 结构设计与优化提供理论支撑，同时还能对聚羧酸系减水剂的试验研发或者成品生产过程开展指导。
对应于上述提供的混凝土体系中聚羧酸系减水剂性能测试方法，本发明还提供了一种混凝土体系中聚羧酸系减水剂性能测试系统，该系统包括：
界面模型构建模块，用于基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂分子动力学模型构建水泥浆体的界面模型；将所述界面模型中水化硅酸钙凝胶(C-S-H)模型的第一端部设置为第一刚体，将所述界面模型中水化硅酸钙凝胶(C-S-H)模型的第二端部设置为第二刚体；
模拟参数设置模块，用于设置分子动力学模拟参数；所述分子动力学模拟参数包括：温度、时间步长和刚体厚度；
模拟模块，用于将所述分子动力学模拟参数赋予所述界面模型后，基于第一预设条件模拟得到水泥浆体在标准大气压下的界面模型；
坐标位置确定模块，用于将所述分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型后，基于第二预设条件模拟得到第二刚体中第一侧面原子在空间坐标系x轴上的坐标位置；所述空间坐标系以第二刚体底部的一端的边界点为原点；
界面摩擦力确定模块，用于根据所述坐标位置确定界面摩擦力；
性能确定模块，用于根据所述界面摩擦力确定聚羧酸系减水剂在混凝土中的性能。
因本发明提供的混凝土体系中聚羧酸系减水剂性能测试系统实现的技术效果与上述提供的混凝土体系中聚羧酸系减水剂性能测试方法实现的技术效果相同，故在此不再进行赘述。
附图说明
为了更清楚地说明本发明实施例或现有技术中的技术方案，下面将对实施例中所需要使用的附图作简单地介绍，显而易见地，下面描述中的附图仅仅是本发明的一些实施例，对于本领域普通技术人员来讲，在不付出创造性劳动的前提下，还可以根据这些附图获得其他的附图。
图1为本发明提供的混凝土体系中聚羧酸系减水剂性能测试方法的流程图；
图2为本发明实施例提供的界面模型示意图；
图3为本发明实施例提供的第一分子模拟过程示意图；
图4为本发明实施例提供的第二分子模拟过程示意图；
图5为本发明实施例提供的甲氧基乙二醇甲醚型聚羧酸系减水剂单体化学结构图；
图6为本发明实施例提供的界面摩擦力的测试图；
图7为本发明实施例提供的界面平均摩擦力的测试图；
图8为本发明提供的混凝土体系中聚羧酸系减水剂性能测试系统的结构示意图。
具体实施方式
下面将结合本发明实施例中的附图，对本发明实施例中的技术方案进行清楚、完整地描述，显然，所描述的实施例仅仅是本发明一部分实施例，而不是全部的实施例。基于本发明中的实施例，本领域普通技术人员在没有做出创造性劳动前提下所获得的所有其他实施例，都属于本发明保护的范围。
本发明的目的是提供一种混凝土体系中聚羧酸系减水剂性能测试方法和系统，以能够准确地反应聚羧酸系减水剂对混凝土流动性影响，进而准确评估聚羧酸系减水剂的性能，缩短聚羧酸系减水剂的筛选周期，提高性能优化效率。
为使本发明的上述目的、特征和优点能够更加明显易懂，下面结合附图和具体实施方式对本发明作进一步详细的说明。
如图1所示，本发明提供的混凝土体系中聚羧酸系减水剂性能测试方法，包括：
步骤100：基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂模型构建水泥浆体的界面模型。如图2所示，界面模型包括具有中间缺陷空间的水化硅酸钙凝胶(C-S-H)模型，和嵌入所述水化硅酸钙凝胶(C-S-H)模型中间缺陷空间中的聚羧酸系减水剂分子动力学模型和水分子模型。例如，本发明选择
Figure PCTCN2022077162-appb-000003
托贝莫来石作为C-S-H凝胶的结构类似物，将
Figure PCTCN2022077162-appb-000004
托贝莫来石晶胞沿轴 a、b和c超晶胞得到水化硅酸钙凝胶(C-S-H)模型，作为本发明一个具体实施例，所述水化硅酸钙凝胶(C-S-H)模型的尺寸可具体为
Figure PCTCN2022077162-appb-000005
Figure PCTCN2022077162-appb-000006
这种尺寸的水化硅酸钙凝胶(C-S-H)模型大小适宜，便于修饰，方便聚羧酸系减水剂和水分子的填充，有利于更好的模拟水泥颗粒界面的情况，以形成更加准确的界面模型。
在本发明的一个实施例中，所述步骤100中具有中间缺陷空间的水化硅酸钙凝胶(C-S-H)模型可以按照以下方法构建：将C-S-H凝胶的结构类似物进行超晶胞，得到水化硅酸钙凝胶(C-S-H)模型；移除所述水化硅酸钙凝胶(C-S-H)模型中间硅链层，得到具有中间缺陷空间的水化硅酸钙凝胶(C-S-H)模型。在本发明中，移除中间硅链层优选包括：移除位于所述水化硅酸钙凝胶(C-S-H)模型空间中间位置的四层硅链以及与每条硅链具有化学配位关系的Ca原子和水分子。
在本发明的具体实施例中，本发明优选还包括移除具有中间缺陷空间的水化硅酸钙凝胶(C-S-H)模型底部硅链层和顶部硅链层。在本发明中，移除底部硅链层优选包括：移除位于所述水化硅酸钙凝胶(C-S-H)模型空间底部位置的一层硅链以及与每个硅链具有化学配位关系的Ca原子和水分子。在本发明中，移除顶部硅链层优选包括：移除位于所述水化硅酸钙凝胶(C-S-H)模型空间顶部位置的一层硅链以及与每个硅链具有化学配位关系的Ca原子和水分子。
所述步骤100中的界面模型可以按照以下方法实施得到：将聚羧酸系减水剂分子动力学模型和水分子模型嵌入所述水化硅酸钙凝胶(C-S-H)模型的中间缺陷空间中。
在本发明的实施例中，所述聚羧酸系减水剂分子动力学模型，是根据聚羧酸系减水剂单体化学结构画出聚羧酸系减水剂单体分子结构，将聚羧酸系减水剂单体分子聚合，构建得到聚羧酸系减水剂分子结构，再运用Materials Studios软件中Forcite Tools模块对所述聚羧酸系减水剂分子结构进行分子动力学优化，得到聚羧酸系减水剂分子动力学模型。
在本发明的实施例中，聚羧酸系减水剂分子动力学模型为甲氧基聚乙二醇 单甲醚型聚羧酸系减水剂(MPEG-PCE)分子动力学模型(如图5所示)、甲基烯丙醇聚氧乙烯醚型聚羧酸系减水剂(TPEG-PCE)分子动力学模型、异丁烯醇聚氧乙烯醚型聚羧酸系减水剂(HPEG-PCE)分子动力学模型、4-羟丁基乙烯基醚型聚羧酸系烯型聚羧酸系减水剂(VPEG-PCE)分子动力学模型和丙基聚氧乙烯醚型聚羧酸系减水剂(APEG-PCE)分子动力学模型中的一种。
在本发明的实施例中，所述聚羧酸系减水剂分子动力学模型中羧酸系减水剂分子的数量与所述具有中间缺陷空间的水化硅酸钙凝胶(C-S-H)模型的中间缺陷空间的尺寸适配。
本发明该实施例对所述水分子模型的建立方法没有特殊要求。
在本发明的实施例中，所述水分子模型的嵌入数量根据形成的界面模型的含水率确定。
在本发明的实施例中，具有中间缺陷空间的水化硅酸钙凝胶(C-S-H)模型的中间缺陷空间的尺寸为
Figure PCTCN2022077162-appb-000007
控制缺陷尺寸有利于聚羧酸系减水剂分子动力学模型和水分子模型的填充，准确模拟聚羧酸系减水剂在水泥颗粒间界面情况。
步骤101：设置分子动力学模拟参数。分子动力学模拟参数包括：温度、时间步长和刚体厚度。例如，温度设置为298K，控温方法选择Berendsen方法，时间步长设置为1fs，将界面模型中水化硅酸钙凝胶(C-S-H)模型的顶部设置为第一刚体，将界面模型中水化硅酸钙凝胶(C-S-H)模型的底部设置为第二刚体，所述第一刚体和第二刚体的厚度设置为
Figure PCTCN2022077162-appb-000008
步骤102：将分子动力学模拟参数赋予界面模型后，基于第一预设条件模拟得到水泥浆体在标准大气压下的界面模型。例如，将分子动力学模拟参数赋予界面模型后，将第二刚体沿z轴方向固定，第一刚体沿z轴负方向作用1atm的恒定法向载荷(如图3所示)，法向荷载均匀作用在第一刚体表面，模拟水泥浆体在标准大气压下的状态。该过程，主要是基于lammps软件对界面模型进行分子动力学模拟。本发明可以采用多种方法对界面模型进行分子动力学模拟，优选地利用lammps软件对界面模型进行分子动力学模拟，这种方法仿真程度高，计算效率高，结果准确可靠。
步骤103：将分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型后，基于第二预设条件模拟得到第二刚体中第一侧面原子在空间坐标系x轴上的坐标位置。所述空间坐标系以第二刚体底部前端的边界点为原点。例如，将分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型后，第一刚体沿x轴正方向设置恒定速度，水化硅酸钙凝胶(C-S-H)模型的其他部分为自由运动，第二刚体连接到一个固定的劲度系数为0.001N/m的弹簧上(如图4所示)，模拟水泥颗粒间剪切运动过程，并记录剪切运动过程中下部刚体中最左侧原子在x轴方向的坐标位置。其中，进行分子模拟时，恒定速度设为1m/s。本发明在进行分子模拟时，恒定速度设为1m/s，通过上部刚体运动带动下面各部分运动，以更加真实的模拟水泥浆体中水泥颗粒间的相对运动，提高模拟测试的准确性和精确。此外，利用弹簧力表征界面间摩擦力，可以很好地计算出剪切过程中弹簧力的大小，即得出剪切过程中界面间摩擦力，计算方便，准确度好，效率高。图2-图4中，序号1为C-S-H模型，序号2为聚羧酸系减水剂模型，序号3为水分子模型。
步骤104：根据坐标位置确定界面摩擦力。具体的，通过最左侧原子在x轴方向的坐标位置可以计算的出剪切过程中弹簧力F，即界面间摩擦力，其中，F的计算公式如下：
F＝-kx              (1)；
x＝x n-x o          (2)；
其中，k为弹簧的劲度系数，x n为最左侧原子在x轴方向的坐标位置，x o为最左侧原子在x轴方向的初始坐标位置。
步骤105：根据界面摩擦力确定聚羧酸系减水剂在混凝土中的性能。具体的，基于界面摩擦力得到界面模型剪切过程中界面间摩擦力曲线，通过比较界面摩擦力的大小，以评估聚羧酸系减水剂在混凝土中的性能。在得到界面间摩擦力曲线之前，还可以采用Origin软件对得到的界面摩擦力数据进行处理，这种数据处理方法操作方便，效率高，处理结果准确，使用方便。
下面提供一个实施例，对上述提供的混凝土体系中聚羧酸系减水剂性能测 试方法的具体实施过程进行说明，在实际应用过程中，下述实施例中的参数不作为本发明上述提供技术方案的具体限定。
1)首先，从Materials Studios模拟软件结构数据库中导出
Figure PCTCN2022077162-appb-000009
托贝莫来石晶胞，对托贝莫来石晶胞沿轴a、b和c分别超晶胞4倍、3倍和2倍，得到
Figure PCTCN2022077162-appb-000010
的模型，即C-S-H模型。根据甲氧基聚乙二醇单甲醚型聚羧酸系减水剂(MPEG-PCE)单体化学结构画出甲氧基聚乙二醇单甲醚型聚羧酸系减水剂单体分子结构，将4个甲氧基聚乙二醇单甲醚型聚羧酸系减水剂单体分子结构聚合再动力学优化，即得到甲氧基聚乙二醇单甲醚型聚羧酸系减水剂分子动力学模型。根据水分子式建立一个水分子模型。
2)分别移除C-S-H模型中顶部和的底部的一层硅链及其附近的Ca原子和水分子，接着移除中部四层硅链及其附近的Ca原子和水分子，使C-S-H模型中部形成缺陷。通过对模型表面Ca进行修饰，将两个甲氧基聚乙二醇单甲醚型聚羧酸系减水剂模型和数量分别为100、200和300的水分子模型填充在缺陷中，构建界面模型。
3)设置分子动力学模拟参数:模拟系综选择正则系综，温度设置为298K，控温方法选择Berendsen方法，时间步长设置为1fs，将界面模型中顶部C-S-H模型的上部和底部C-S-H模型的下部分别设为厚度为
Figure PCTCN2022077162-appb-000011
的刚体。
4)将步骤3)中设置的模拟参数赋予步骤2)中界面模型的各组分，下部刚体沿z轴方向固定，上部刚体沿z轴负方向作用1atm的恒定法向载荷，法向荷载均匀作用在上部刚体表面，模拟水泥浆体在标准大气压下的状态，模拟时长设置为1ns。
5)将步骤3)中设置的模拟参数赋予步骤4)中最后模拟获得界面模型的各组分，上部刚体沿x轴正方向设置恒定速度，C-S-H模型的其他部分为自由运动，下部刚体连接到一个固定的劲度系数为0.001N/m弹簧，模拟水泥颗粒间剪切运动过程，并记录剪切运动过程中下部刚体中最左侧原子在x轴方向的坐标位置，模拟时长设置为2ns。
6)通过最左侧原子在x轴方向的坐标位置可以计算的出剪切过程中弹簧力F，即界面间摩擦力，其中，F的计算公式如上式(1)和(2).
7)对步骤6)所得的数据进行处理，得到界面模型剪切过程中界面间摩擦力曲线(如图6所示)，通过比较界面摩擦力的大小，以评估聚羧酸系减水剂在混凝土中的性能(如图7所示)。
基于上述描述，本发明提供的混凝土体系中聚羧酸系减水剂性能测试方法是一种利用计算机模拟技术的混凝土体系中聚羧酸系减水剂性能的模拟测试及评价方法，这是一种是基于分子动力学模拟设计的方法，本发明技术方案所建的界面模型能适当地覆盖水泥颗粒界面的复杂性和聚羧酸系减水剂的多变性，还能够跨越多个尺度建立聚羧酸系减水剂的微观结构与水泥宏观流动性之间的联系。通过准确地计算界面处的摩擦阻力，从而进一步应用于评价聚羧酸系减水剂的性能。本发明技术方案从微观尺度揭示了聚羧酸系减水剂在水泥中作用过程，有助于理解聚羧酸系减水剂对水泥工作性能的影响机制，从而对聚羧酸系减水剂的分子结构设计与优化提供理论支撑，同时还能对聚羧酸系减水剂的试验研发或者成品生产过程开展指导。
此外，对应于上述提供的混凝土体系中聚羧酸系减水剂性能测试方法，本发明还提供了一种混凝土体系中聚羧酸系减水剂性能测试系统，如图8所示，该系统包括：界面模型构建模块800、模拟参数设置模块801、模拟模块802、坐标位置确定模块803、界面摩擦力确定模块804和性能确定模块805。
其中，界面模型构建模块800用于基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂模型构建水泥浆体的界面模型。
模拟参数设置模块801用于设置分子动力学模拟参数。分子动力学模拟参数包括：温度、时间步长和刚体厚度。
模拟模块802用于将分子动力学模拟参数赋予界面模型后，基于第一预设条件模拟得到水泥浆体在标准大气压下的界面模型。
坐标位置确定模块803用于将分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型后，基于第二预设条件模拟得到第二刚体中第一侧面原子在空间坐标系x轴上的坐标位置。空间坐标系以第二刚体底部的一端的边界点为原点。
界面摩擦力确定模块804用于根据坐标位置确定界面摩擦力。
性能确定模块805用于根据界面摩擦力确定聚羧酸系减水剂在混凝土中的性能。
本说明书中各个实施例采用递进的方式描述，每个实施例重点说明的都是与其他实施例的不同之处，各个实施例之间相同相似部分互相参见即可。对于实施例公开的系统而言，由于其与实施例公开的方法相对应，所以描述的比较简单，相关之处参见方法部分说明即可。
本文中应用了具体个例对本发明的原理及实施方式进行了阐述，以上实施例的说明只是用于帮助理解本发明的方法及其核心思想；同时，对于本领域的一般技术人员，依据本发明的思想，在具体实施方式及应用范围上均会有改变之处。综上所述，本说明书内容不应理解为对本发明的限制。

Claims (8)

  1. 一种混凝土体系中聚羧酸系减水剂性能测试方法，其特征在于，包括：
    基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂模型构建水泥浆体的界面模型；将所述界面模型中水化硅酸钙凝胶(C-S-H)模型的第一端部设置为第一刚体，将所述界面模型中水化硅酸钙凝胶(C-S-H)模型的第二端部设置为第二刚体；
    设置分子动力学模拟参数；所述分子动力学模拟参数包括：温度、时间步长和刚体厚度；
    将所述分子动力学模拟参数赋予所述界面模型后，基于第一预设条件模拟得到水泥浆体在标准大气压下的界面模型；
    将所述分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型后，基于第二预设条件模拟得到第二刚体中第一侧面原子在空间坐标系x轴上的坐标位置；所述空间坐标系以第二刚体底部的一端的边界点为原点；
    根据所述坐标位置确定界面摩擦力；
    根据所述界面摩擦力确定聚羧酸系减水剂在混凝土中的性能。
  2. 根据权利要求1所述的混凝土体系中聚羧酸系减水剂性能测试方法，其特征在于，所述基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂分子动力学模型构建水泥浆体的界面模型，具体包括：
    将C-S-H凝胶的结构类似物进行超晶胞，得到水化硅酸钙凝胶(C-S-H)模型；移除所述水化硅酸钙凝胶(C-S-H)模型中间硅链层，得到具有中间缺陷空间的水化硅酸钙凝胶(C-S-H)模型；
    将聚羧酸系减水剂分子动力学模型和水分子模型嵌入所述水化硅酸钙凝胶(C-S-H)模型的中间缺陷空间中。
  3. 根据权利要求1所述的混凝土体系中聚羧酸系减水剂性能测试方法，其特征在于，将所述分子动力学模拟参数赋予所述界面模型后，基于第一预设条件模拟得到水泥浆体在标准大气压下的界面模型，具体包括：
    将所述分子动力学模拟参数赋予所述界面模型得到第一界面模型；
    将所述第一界面模型中的第二刚体沿所述空间坐标系的z轴固定，并在所述第一界面模型的第一刚体上施加预设值的恒定法向载荷，以模拟得到水泥浆体在标准大气压下的界面模型。
  4. 根据权利要求1所述的混凝土体系中聚羧酸系减水剂性能测试方法，其特征在于，将所述分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型后，基于第二预设条件模拟得到第二刚体中第一侧面原子在空间坐标系x轴上的坐标位置，具体包括：
    将所述分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型，得到第二界面模型；
    将所述第二界面模型中的第一刚体沿所述空间坐标系的x轴以预设速度运动，并采用所述第二界面模型中的第二刚体和弹簧模拟水泥颗粒间的剪切运动过程，记录所述剪切运动过程中第二刚体的第一侧面原子在空间坐标系x轴上的坐标位置。
  5. 根据权利要求1所述的混凝土体系中聚羧酸系减水剂性能测试方法，其特征在于，所述水化硅酸钙凝胶(C-S-H)模型的尺寸为
    Figure PCTCN2022077162-appb-100001
    Figure PCTCN2022077162-appb-100002
  6. 根据权利要求2所述的混凝土体系中聚羧酸系减水剂性能测试方法，其特征在于，所述聚羧酸系减水剂为甲氧基聚乙二醇单甲醚型聚羧酸系减水剂、甲基烯丙醇聚氧乙烯醚型聚羧酸系减水剂、异丁烯醇聚氧乙烯醚型聚羧酸系减水剂、4-羟丁基乙烯基醚型聚羧酸系烯型聚羧酸系减水剂和丙基聚氧乙烯醚型聚羧酸系减水剂中的一种。
  7. 根据权利要求2所述的混凝土体系中聚羧酸系减水剂性能测试方法，其特征在于，所述缺陷空间的尺寸为
    Figure PCTCN2022077162-appb-100003
  8. 一种混凝土体系中聚羧酸系减水剂性能测试系统，其特征在于，包括：
    界面模型构建模块，用于基于水化硅酸钙凝胶(C-S-H)模型和聚羧酸系减水剂模型构建水泥浆体的界面模型；将所述界面模型中水化硅酸钙凝胶(C-S-H)模型的第一端部设置为第一刚体，将所述界面模型中水化硅酸钙凝胶(C-S-H)模型的第二端部设置为第二刚体；
    模拟参数设置模块，用于设置分子动力学模拟参数；所述分子动力学模拟参数包括：温度、时间步长和刚体厚度；
    模拟模块，用于将所述分子动力学模拟参数赋予所述界面模型后，基于第一预设条件模拟得到水泥浆体在标准大气压下的界面模型；
    坐标位置确定模块，用于将所述分子动力学模拟参数赋予水泥浆体在标准大气压下的界面模型后，基于第二预设条件模拟得到第二刚体中第一侧面原子在空间坐标系x轴上的坐标位置；所述空间坐标系以第二刚体底部的一端的边界点为原点；
    界面摩擦力确定模块，用于根据所述坐标位置确定界面摩擦力；
    性能确定模块，用于根据所述界面摩擦力确定聚羧酸系减水剂在混凝土中的性能。
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