Imperial College London
Dr Carlos Correia Braga

DrCarlosCorreia Braga

Faculty of Engineering, Department of Chemical Engineering

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c.correia-braga

 
 
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C507ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Muller:2014:10.1063/1.4897159,
author = {Muller, EA and Braga, C and Galindo, A},
doi = {10.1063/1.4897159},
journal = {Journal of Chemical Physics},
title = {Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface},
url = {http://dx.doi.org/10.1063/1.4897159},
volume = {141},
year = {2014}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Molecular Dynamics simulations are performed to study the dynamical properties of molecules in the presence of a liquid-liquid (L/L) interface. In the vicinity of the interface the movement of the particles, coupled with the thermal fluctuations of the interface, can make the evaluation of properties such as the self-diffusion coefficient, particularly difficult. We explore the use of the Evans-Searles Fluctuation Theorem [D. Evans and D. Searles, Phys. Rev. E 50, 1645 (1994)] to obtain dynamical information of molecules in distinct regions of a model L/L system.We demonstrate that it is possible to analyse the effect of the interface on the mobility of molecules using a nonequilibrium approach. This information may provide a valuable insight into the understanding of dynamics of interphase mass transfer.
AU  - Muller,EA
AU  - Braga,C
AU  - Galindo,A
DO  - 10.1063/1.4897159
PY  - 2014///
SN  - 1089-7690
TI  - Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.4897159
UR  - http://scitation.aip.org/content/aip/journal/jcp/141/15/10.1063/1.4897159
UR  - http://hdl.handle.net/10044/1/17916
VL  - 141
ER  -
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