Imperial College London
Alternate

Professor Erich A. Muller

Faculty of Engineering, Department of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

+44 (0)20 7594 1569e.muller Website

 
 
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Assistant

 

Mrs Raluca Reynolds +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Ramrattan:2015:10.1080/00268976.2015.1025112,
author = {Ramrattan, NS and Avendaño, C and Mueller, EA and Galindo, A},
doi = {10.1080/00268976.2015.1025112},
journal = {Molecular Physics: An International Journal at the Interface Between Chemistry and Physics},
pages = {932--947},
title = {A corresponding-states framework for the description of the Mie family of intermolecular potentials},
url = {http://dx.doi.org/10.1080/00268976.2015.1025112},
volume = {113},
year = {2015}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The Mie (λr, λa) intermolecular pair potential has been suggested as an alternative to the traditional Lennard–Jones (12–6) potential for modelling real systems both via simulation and theory as its implementation leads to an accuracy and flexibility in the determination of thermophysical properties that cannot be obtained when potentials of fixed range are considered. An additional advantage of using variable-range potentials is noted in the development of coarse-grained models where, as the superatoms become larger, the effective potentials are seen to become softer. However, the larger number of parameters that characterise the Mie potential (λr, λa, σ, ) can hinder a rational study of the particular effects that each individual parameter have on the observed thermodynamic properties and phase equilibria, and higher degeneracy of models is observed. Here a three-parameter corresponding states model is presented in which a cohesive third parameter α is proposed following a perturbation expansion and assuming a mean-field limit. It is shown that in this approximation the free energy of any two Mie systems sharing the same value of α will be the same. The parameter α is an explicit function of the repulsive and attractive exponents and consequently dictates the form of the intermolecular pair potential. Molecular dynamics simulations of a variety of Mie systems over a range of values of α are carried out and the solid–liquid, liquid–vapour and vapour–solid phase boundaries for the systems considered are presented. Using the simulation data, we confirm that systems of the same α exhibit conformal phase behaviour for the fluid-phase properties as well as for the solid–fluid boundary, although larger differences are noted in the solid region; these can be related to the approximations in the definition of the parameter. Furthermore, it is found that the temperature rang
AU  - Ramrattan,NS
AU  - Avendaño,C
AU  - Mueller,EA
AU  - Galindo,A
DO  - 10.1080/00268976.2015.1025112
EP  - 947
PY  - 2015///
SN  - 0026-8976
SP  - 932
TI  - A corresponding-states framework for the description of the Mie family of intermolecular potentials
T2  - Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
UR  - http://dx.doi.org/10.1080/00268976.2015.1025112
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000354790400004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://www.tandfonline.com/doi/full/10.1080/00268976.2015.1025112?scroll=top&needAccess=true
UR  - http://hdl.handle.net/10044/1/21432
VL  - 113
ER  -
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