Issue 45, 2010
From the journal:

Physical Chemistry Chemical Physics

Evolution of self-diffusion and local structure in some amines over a wide temperature range at high pressures: a molecular dynamics simulation study†

Huajie Feng,a   Xin Liu,*a   Wei Gao,a   Xiaojuan Chen,a   Jing Wang,a   Liuping Chen*a  and  Hans-Dietrich Lüdemannb  

* Corresponding authors

a School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275, P. R. China
E-mail: cesclp@mail.sysu.edu.cn
Fax: 8620-84112245
Tel: 8620-84115559

b Universität Regensburg, Institut für Biophysik und Physikalische Biochemie, D-93040 Regensburg, Germany

Abstract

Self-diffusion and structural properties of ammonia, methylamine and trimethylamine have been studied by molecular dynamics simulation in the temperature range between the melting pressure curve and 700 K at pressures up to 400 MPa. The calculation results agree well with the experiment, which suggests that one can use the simulation method as a powerful tool to obtain self-diffusion coefficients over wide range of temperatures and pressures, under which it is rather difficult for experiments. The local structures of such fluids are investigated by calculating radial distribution functions (RDFs), the numbers of hydrogen bonds and coordination numbers. The correlation between self-diffusion and structural properties, and the influence of temperature and pressure on them are discussed. The simulation results demonstrate that the temperature effects are more pronounced than the pressure effects on self-diffusion and structural properties, and the effect of hydrogen bonding on the translational dynamics in any of these systems is a minor factor, while it is mainly affected by the close packing of amine molecules.

Graphical abstract: Evolution of self-diffusion and local structure in some amines over a wide temperature range at high pressures: a molecular dynamics simulation study

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Article information

DOI
https://doi.org/10.1039/C0CP00337A
Article type
Paper
Submitted
25 Apr 2010
Accepted
02 Sep 2010
First published
18 Oct 2010

Phys. Chem. Chem. Phys., 2010,12, 15007-15017

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Evolution of self-diffusion and local structure in some amines over a wide temperature range at high pressures: a molecular dynamics simulation study

H. Feng, X. Liu, W. Gao, X. Chen, J. Wang, L. Chen and H. Lüdemann, Phys. Chem. Chem. Phys., 2010, 12, 15007 DOI: 10.1039/C0CP00337A

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