Imperial College London
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Professor Fernando Bresme

Faculty of Natural Sciences, Department of Chemistry

Professor of Chemical Physics
 
 
 
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Contact

 

+44 (0)20 7594 5886f.bresme Website

 
 
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Assistant

 

Miss Ravinder Dhaliwal +44 (0)20 7594 5717

 
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Location

 

207CMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Gittus:2020:10.1063/5.0025148,
author = {Gittus, OR and Albella, P and Bresme, F},
doi = {10.1063/5.0025148},
journal = {Journal of Chemical Physics},
pages = {204503--204503},
title = {Polarization of acetonitrile under thermal fields via non-equilibrium molecular dynamics simulations.},
url = {http://dx.doi.org/10.1063/5.0025148},
volume = {153},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We show that thermal gradients polarize liquid and supercritical acetonitrile. The polarization results in a stationary electrostatic potential that builds up between hot and cold regions. The strength of the field increases with the static dielectric constant or with decreasing temperature. At near standard conditions, the thermal polarization coefficient is ∼-0.6 mV/K, making it possible to induce significant electrostatic fields, ∼103 V/m, with thermal gradients ∼1 K/μm. At supercritical conditions, ∼600 K and 0.249 g/cm3 (the critical isochore), the electrostatic field is of the same order, despite the low dielectric constant of the fluid. In this case, the electrostatic field is determined by the enhanced rotational diffusion of the molecules and stronger cross-coupling between heat and polarization fluxes. We show that the coupling between the heat and polarization fluxes influences the thermal conductivity of acetonitrile, which becomes a worse heat conductor. For the thermodynamic states investigated in this work, the thermal polarization effect leads to a ∼2%-5% reduction in thermal conductivity.
AU  - Gittus,OR
AU  - Albella,P
AU  - Bresme,F
DO  - 10.1063/5.0025148
EP  - 204503
PY  - 2020///
SN  - 0021-9606
SP  - 204503
TI  - Polarization of acetonitrile under thermal fields via non-equilibrium molecular dynamics simulations.
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/5.0025148
UR  - https://www.ncbi.nlm.nih.gov/pubmed/33261474
UR  - https://aip.scitation.org/doi/10.1063/5.0025148
UR  - http://hdl.handle.net/10044/1/85321
VL  - 153
ER  -
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