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Predicting the Behaviour of Near-Critical and Supercritical Alcohols at Microwave Frequencies: Validation of Molecular Dynamic Simulations as a Tool that can Substitute for Measurements under Extreme Experimental Conditions

Robinson, David; Irvine, Derek J.; Robinson, John P.; Lester, Edward H.; Kingman, Samuel W.; Dimitrakis, Georgios

Authors

David Robinson

DEREK IRVINE derek.irvine@nottingham.ac.uk
Professor of Materials Chemistry

SAM KINGMAN sam.kingman@nottingham.ac.uk
Pro-Vice Chancellorfaculty of Engineering



Contributors

David Robinson
Project Member

Abstract

Equilibrium and non-equilibrium molecular dynamic simulations, predicting the dielectric properties of near-critical and supercritical methanol and ethanol at microwave frequencies have been carried out. The autocorrelation functions of the dielectric relaxation, show dependency on the slow component at the near-critical region for both alcohols. At the supercritical region, two competing relaxation mechanisms are observed, related to the large breakdown of the hydrogen-bonding network and the degree of clustering between the molecules. This approach closely matches experimental data at microwave frequencies and identical temperature and pressure conditions, validating the predictions of how the molecular structure and dynamics manifest themselves into the complex permittivity and dielectric relaxation behaviour. Thus, introducing a modelling-based solution to deliver accurate dielectric property values for materials at supercritical conditions for “a priori” screening of solvents, whilst removing the need to overcome engineering and safety challenges associated with the development of experimental equipment to practically generate such data.

Journal Article Type Article
Publication Date 2019-04
Journal The Journal of Supercritical Fluids
Print ISSN 0896-8446
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 146
Pages 165-171
APA6 Citation Robinson, D., Irvine, D. J., Robinson, J. P., Lester, E. H., Kingman, S. W., & Dimitrakis, G. (2019). Predicting the Behaviour of Near-Critical and Supercritical Alcohols at Microwave Frequencies: Validation of Molecular Dynamic Simulations as a Tool that can Substitute for Measurements under Extreme Experimental Conditions. Journal of Supercritical Fluids, 146, 165-171. https://doi.org/10.1016/j.supflu.2019.01.018
DOI https://doi.org/10.1016/j.supflu.2019.01.018
Keywords Complex permittivity; dielectric relaxation times; molecular dynamics simulations; Drude polarisable force-field
Publisher URL https://www.sciencedirect.com/science/article/pii/S0896844618304662

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