Imperial College London
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Dr Andrew J Haslam

Faculty of Engineering, Department of Chemical Engineering

Research Fellow
 
 
 
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Contact

 

+44 (0)20 7594 5618a.haslam CV

 
 
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Location

 

408Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Schoen:2017:10.1021/acs.langmuir.7b01849,
author = {Schoen, M and Haslam, AJ and Jackson, G},
doi = {10.1021/acs.langmuir.7b01849},
journal = {Langmuir},
pages = {11345--11365},
title = {Perturbation Theory versus Thermodynamic Integration. Beyond a Mean-Field Treatment of Pair Correlations in a Nematic Model Liquid Crystal.},
url = {http://dx.doi.org/10.1021/acs.langmuir.7b01849},
volume = {33},
year = {2017}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The phase behavior and structure of a simple square-well bulk fluid with anisotropic interactions is described in detail. The orientation dependence of the intermolecular interactions allows for the formation of a nematic liquid-crystalline phase in addition to the more conventional isotropic gas and liquid phases. A version of classical density functional theory (DFT) is employed to determine the properties of the model, and comparisons are made with the corresponding data from Monte Carlo (MC) computer simulations in both the grand canonical and canonical ensembles, providing a benchmark to assess the adequacy of the DFT results. A novel element of the DFT approach is the assumption that the structure of the fluid is dominated by intermolecular interactions in the isotropic fluid. A so-called augmented modified mean-field (AMMF) approximation is employed accounting for the influence of anisotropic interactions. The AMMF approximation becomes exact in the limit of vanishing density. We discuss advantages and disadvantages of the AMMF approximation with respect to an accurate description of isotropic and nematic branches of the phase diagram, the degree of orientational order, and orientation-dependent pair correlations. The performance of the AMMF approximations is found to be good in comparison with the MC data; the AMMF approximation has clear advantages with respect to an accurate and more detailed description of the fluid structure. Possible strategies to improve the DFT are discussed.
AU  - Schoen,M
AU  - Haslam,AJ
AU  - Jackson,G
DO  - 10.1021/acs.langmuir.7b01849
EP  - 11365
PY  - 2017///
SN  - 0743-7463
SP  - 11345
TI  - Perturbation Theory versus Thermodynamic Integration. Beyond a Mean-Field Treatment of Pair Correlations in a Nematic Model Liquid Crystal.
T2  - Langmuir
UR  - http://dx.doi.org/10.1021/acs.langmuir.7b01849
UR  - https://www.ncbi.nlm.nih.gov/pubmed/28772076
UR  - http://hdl.handle.net/10044/1/53183
VL  - 33
ER  -
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