MD simulation study of the diffusion and local structure of n-alkanes in liquid and supercritical methanol at infinite dilution-Reference-Cited by-同舟云学术

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MD simulation study of the diffusion and local structure of n-alkanes in liquid and supercritical methanol at infinite dilution

Published:2017-05-30 Issue:6 Volume:23 Page:
ISSN:1610-2940
Container-title:Journal of Molecular Modeling
language:en
Short-container-title:J Mol Model

Author:

Feng Huajie,Gao Wei,Su Li,Sun Zhenfan,Chen Liuping

Funder

Program of Hainan Association for Science and Technology Plans to Youth R & D Innovation

Natural Science Foundation of Hainan Province

Natural Science Foundation of Guangdong Province

Medical Science Research Foundation of Guangdong Province

Publisher

Springer Science and Business Media LLC

Subject

Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis

Link

http://link.springer.com/article/10.1007/s00894-017-3366-0/fulltext.html

Reference45 articles.

1. Greiner-Schmid A, Wappmann S, Has M, Lüdemann HD (1991) Self-diffusion in the compressed fluid lower alkanes: methane, ethane, and propane. J. Chem. Phys. 94(8):5643–5649

2. Skarmoutsos I, Guardia E, Samios J (2010) Hydrogen bond, electron donor–acceptor dimer, and residence dynamics in supercritical CO2-ethanol mixtures and the effect of hydrogen bonding on single reorientational and translational dynamics: a molecular dynamics simulation study. J. Chem. Phys. 133(1):014504

3. Feng H, Liu X, Gao W, Chen X, Wang J, Chen L, Lüdemann H-D (2010) Evolution of self-diffusion and local structure in some amines over a wide temperature range at high pressures: a molecular dynamics simulation study. Phys. Chem. Chem. Phys. 12(45):15007–15017

4. Liu X, Schnell SK, Simon J-M, Bedeaux D, Kjelstrup S, Bardow A, Vlugt TJH (2011) Fick diffusion coefficients of liquid mixtures directly obtained from equilibrium molecular dynamics. J. Phys. Chem. B 115(44):12921–12929

5. Raptis TE, Raptis VE, Samios J (2012) Quantitative study of diffusion jumps in atomistic simulations of model gas–polymer systems. Mol. Phys. 110(11–12):1171–1178

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