Imperial College London

Professor Erich A. Muller

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

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

 
 
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Assistant

 

Miss Raluca Leonte +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Wand:2019:10.1016/j.jct.2018.11.029,
author = {Wand, CR and Fayaz-Torshizi, M and Jimenez-Serratos, G and Müller, EA and Frenkel, D},
doi = {10.1016/j.jct.2018.11.029},
journal = {The Journal of Chemical Thermodynamics},
pages = {620--629},
title = {Solubilities of pyrene in organic solvents: Comparison between chemical potential calculations using a cavity-based method and direct coexistence simulations},
url = {http://dx.doi.org/10.1016/j.jct.2018.11.029},
volume = {131},
year = {2019}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - In this paper, we benchmark a cavity-based simulation method for calculating the relative solubility of large molecules in explicit solvents. The essence of the procedure is the accounting of the Gibbs energy change associated with an alchemical thermodynamic cycle where, in sequence, a cavity is created in a solvent, a solute is inserted in the cavity and the cavity is annihilated. The Gibbs energy change is equated to the excess chemical potential allowing the comparison of solubilities in different solvents. The results obtained using the cavity-based method are compared to direct large-scale molecular dynamics simulations performed using coarse-grained models for calculating the partition coefficient of pyrene between heptane and toluene. We demonstrate the applicability of this cavity-based technique under high pressure/temperature conditions.
AU - Wand,CR
AU - Fayaz-Torshizi,M
AU - Jimenez-Serratos,G
AU - Müller,EA
AU - Frenkel,D
DO - 10.1016/j.jct.2018.11.029
EP - 629
PY - 2019///
SN - 0021-9614
SP - 620
TI - Solubilities of pyrene in organic solvents: Comparison between chemical potential calculations using a cavity-based method and direct coexistence simulations
T2 - The Journal of Chemical Thermodynamics
UR - http://dx.doi.org/10.1016/j.jct.2018.11.029
UR - http://hdl.handle.net/10044/1/64870
VL - 131
ER -