A Molecular Dynamics Simulation of Infinite Dilute Diffusion Coefficients of Benzene and Naphthalene in Supercritical Carbon Dioxide

Abstract

Abstract: The self-diffusion coefficients of supercritical carbon dioxide and the infinite dilute diffusion coefficients of benzene and naphthalene in supercritical carbon dioxide were investigated by MDsimulation with spherical Lennard-Jones model and site-site model respectively. It was shown that both spherical model and site-site model could be used to predict the self-diffusion coefficients of supercritical carbon dioxide well. The site-site model could be used to predict the self-diffusion coefficients more precisely than the spherical model does. An attempt has been made to compare the simulation results of infinite dilute diffusion coefficients of benzene and naphthalene in supercritical carbon dioxide between simple spherical model and site-site model. It was found that there was scarcely any difference between the prediction accuracies obtained from the two models. The site-site model could probe the detailed microstructure of supercritical systems more precisely.

Key words: Self-diffusion coefficient, Infinite dilute diffusion coefficient, Supercritical fluid, Molecular dynamics, Molecular simulation

CLC Number:

O643.1

TrendMD:

ZHOU Jian, LU Xiao-Hua, WANG Yan-Ru, SHI Jun . A Molecular Dynamics Simulation of Infinite Dilute Diffusion Coefficients of Benzene and Naphthalene in Supercritical Carbon Dioxide[J]. Chem. J. Chinese Universities, 2000, 21(5): 762.

[1]	GAO Zhiwei, LI Junwei, SHI Sai, FU Qiang, JIA Junru, AN Hailong. Analysis of Gating Characteristics of TRPM8 Channel Based on Molecular Dynamics [J]. Chem. J. Chinese Universities, 2022, 43(6): 20220080.
[2]	ZENG Xianyang, ZHAO Xi, HUANG Xuri. Mechanism of Inhibition of Glucose and Proton Cotransport Protein GlcPSe by Cytochalasin B [J]. Chem. J. Chinese Universities, 2022, 43(4): 20210822.
[3]	CHEN Hanxiang, BIAN Shaoju, HU Bin, LI Wu. Molecular Simulation of the Osmotic Pressures for LiCl-NaCl-KCl-H₂O Solution System [J]. Chem. J. Chinese Universities, 2022, 43(3): 20210727.
[4]	HU Bo, ZHU Haochen. Dielectric Constant of Confined Water in a Bilayer Graphene Oxide Nanosystem [J]. Chem. J. Chinese Universities, 2022, 43(2): 20210614.
[5]	ZHANG Mi, TIAN Yafeng, GAO Keli, HOU Hua, WANG Baoshan. Molecular Dynamics Simulation of the Physicochemical Properties of Trifluoromethanesulfonyl Fluoride Dielectrics [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220424.
[6]	ZHANG Lingyu, ZHANG Jilong, QU Zexing. Dynamics Study of Intramolecular Vibrational Energy Redistribution in RDX Molecule [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220393.
[7]	LEI Xiaotong, JIN Yiqing, MENG Xuanyu. Prediction of the Binding Site of PIP₂ in the TREK-1 Channel Based on Molecular Modeling [J]. Chem. J. Chinese Universities, 2021, 42(8): 2550.
[8]	LI Congcong, LIU Minghao, HAN Jiarui, ZHU Jingxuan, HAN Weiwei, LI Wannan. Theoretical Study of the Catalytic Activity of VmoLac Non-specific Substrates Based on Molecular Dynamics Simulations [J]. Chem. J. Chinese Universities, 2021, 42(8): 2518.
[9]	LIU Shasha, ZHANG Heng, YUAN Shiling, LIU Chengbu. Molecular Dynamics Simulation of Pulsed Electric Field O/W Emulsion Demulsification [J]. Chem. J. Chinese Universities, 2021, 42(7): 2170.
[10]	ZENG Yonghui, YAN Tianying. Vibrational Density of States Analysis of Proton Hydration Structure [J]. Chem. J. Chinese Universities, 2021, 42(6): 1855.
[11]	QI Renrui, LI Minghao, CHANG Hao, FU Xueqi, GAO Bo, HAN Weiwei, HAN Lu, LI Wannan. Theoretical Study on the Unbinding Pathway of Xanthine Oxidase Inhibitors Based on Steered Molecular Dynamics Simulation [J]. Chem. J. Chinese Universities, 2021, 42(3): 758.
[12]	LIU Aiqing, XU Wensheng, XU Xiaolei, CHEN Jizhong, AN Lijia. Molecular Dynamics Simulation of Polymer/rod Nanocomposite [J]. Chem. J. Chinese Universities, 2021, 42(3): 875.
[13]	YE Chenghao, LIANG Heng, LI Enmin, XU Liyan, LI Peng, CHEN Guanghui. High-throughput Virtual Screening of CDK2/Cyclin A2 Target Inhibitors [J]. Chem. J. Chinese Universities, 2021, 42(10): 3135.
[14]	WANG Yang, WANG Sidi, TANG Shaokun. Synthesis and Characterization of Imine-based Covalent Organic Framework(COF-LZU1) in Supercritical Carbon Dioxide [J]. Chem. J. Chinese Universities, 2020, 41(8): 1792.
[15]	HE Jinlu, LONG Run, FANG Weihai. A-site Cation Effects on Hot Carrier Relaxation in Perovskites by Nonadiabatic Molecular Dynamics Simulations ^† [J]. Chem. J. Chinese Universities, 2020, 41(3): 439.

A Molecular Dynamics Simulation of Infinite Dilute Diffusion Coefficients of Benzene and Naphthalene in Supercritical Carbon Dioxide

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments