Prediction of Fluid Critical Point Based on Molecular Dynamics Simulation

Zhao Xuebin; Huang Yanping; Ye Lyu

doi:10.13832/j.jnpe.2023.S1.0108

Volume 44 Issue S1

Jun. 2023

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Zhao Xuebin, Huang Yanping, Ye Lyu. Prediction of Fluid Critical Point Based on Molecular Dynamics Simulation[J]. Nuclear Power Engineering, 2023, 44(S1): 108-112. doi: 10.13832/j.jnpe.2023.S1.0108

Citation:

Zhao Xuebin, Huang Yanping, Ye Lyu. Prediction of Fluid Critical Point Based on Molecular Dynamics Simulation[J]. Nuclear Power Engineering, 2023, 44(S1): 108-112. doi: 10.13832/j.jnpe.2023.S1.0108

Zhao Xuebin, Huang Yanping, Ye Lyu. Prediction of Fluid Critical Point Based on Molecular Dynamics Simulation[J]. Nuclear Power Engineering, 2023, 44(S1): 108-112. doi: 10.13832/j.jnpe.2023.S1.0108

Citation:

Zhao Xuebin, Huang Yanping, Ye Lyu. Prediction of Fluid Critical Point Based on Molecular Dynamics Simulation[J]. Nuclear Power Engineering, 2023, 44(S1): 108-112. doi: 10.13832/j.jnpe.2023.S1.0108

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Prediction of Fluid Critical Point Based on Molecular Dynamics Simulation

doi: 10.13832/j.jnpe.2023.S1.0108

CNNC Key Laboratory on Nuclear Reactor Thermal Hydraulics Technology, Nuclear Power Institute of China, Chengdu, 610213, China

Received Date: 2023-03-04
Rev Recd Date: 2023-04-05
Publish Date: 2023-06-15

Abstract

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.
- Molecular dynamics (MD),
- Vapour-liquid equilibrium,
- Critical point

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References(15)

References

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