Imperial College London
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George JACKSON BSc DPhil FRSC FRS

Faculty of Engineering, Department of Chemical Engineering

Professor of Chemical Physics
 
 
 
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Contact

 

+44 (0)20 7594 5640g.jackson Website

 
 
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Location

 

RODH 605Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Muller:2016:10.1063/1.4940137,
author = {Muller, EA and jackson, G and Muscatello, J and Lau, G and Braga, C},
doi = {10.1063/1.4940137},
journal = {Journal of Chemical Physics},
title = {Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface},
url = {http://dx.doi.org/10.1063/1.4940137},
volume = {144},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We calculate an atomistically detailed free-energy profile across a heterogeneous system using anonequilibrium approach. The path-integral formulation of Crooks fluctuation theorem is used inconjunction with the intrinsic sampling method (ISM) to calculate the free-energy profile for theliquid-vapour interface of the Lennard-Jones fluid. Free-energy barriers are found correspondingto the atomic layering in the liquid phase as well as a barrier associated with the presence of anadsorbed layer as revealed by the intrinsic density profile. Our findings are in agreement withprofiles calculated using Widom’s potential distribution theorem applied to both the average andthe intrinsic profiles as well as literature values for the excess chemical potential.
AU  - Muller,EA
AU  - jackson,G
AU  - Muscatello,J
AU  - Lau,G
AU  - Braga,C
DO  - 10.1063/1.4940137
PY  - 2016///
SN  - 1089-7690
TI  - Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.4940137
UR  - http://hdl.handle.net/10044/1/28811
VL  - 144
ER  -
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