Prediction of Fluid Critical Point Based on Molecular Dynamics Simulation
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摘要: 使用分子动力学（MD）方法计算了CO2分子和H2O分子的临界点，通过对气液平衡状态下的物性参数外推获得较为精确的临界点结果。对于 CO2分子，使用 TraPPE模型和粗粒度模型 SAFT 进行了模拟，TraPPE模型计算结果更加接近美国国家标准与技术研究院（NIST）实验数据。对于H2O分子，使用SPC/E和TIP4P/2005模型进行计算，结果表明TIP4P/2005 模型的预测值与NIST实验数据最接近，同时对于分子水体系的饱和蒸汽压精确预测仍然存在挑战。Abstract: The critical points of CO2 and H2O were predicted using molecular dynamics simulations, and relatively accurate critical points were obtained by extrapolating properties under the vapour-liquid equilibrium. For CO2, the simulations were carried out with TraPPE and a coarse-grained model, SAFT. The results simulated by TraPPE are in better agreement with experimental data of National Institute of Standards and Technology (NIST). Potential models of SPC/E and TIP4P/2005 were used to evaluate the critical point parameters for H2O. The results suggest that the predicted values with TIP4P/2005 are closest to the experimental data of NIST, and there are still challenges to accurately predict the saturated vapor pressure of molecular water system.
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Key words:
- Molecular dynamics (MD) /
- Vapour-liquid equilibrium /
- Critical point
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图 1 气液平衡状态时分子体系状态和密度分布
Figure 1. Molecular System State and Density Distribution under Vapor-Liquid Equilibrium
图 2 CO2气液饱和状态热物性计算结果
Figure 2. Calculation Results of CO2 Thermophysical Properties under Vapor-Liquid Saturation
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