A molecular contact theory for simulating polarization: application to dielectric constant prediction-Reference-Cited by-同舟云学术

A molecular contact theory for simulating polarization: application to dielectric constant prediction

Published:2019 Issue:27 Volume:21 Page:14846-14857
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Gaudin Théophile¹²³⁴⁵^ORCID,Ma Haibo¹²³⁴⁵^ORCID

Affiliation:

1. Key Laboratory of Mesoscopic Chemistry of MOE

2. School of Chemistry and Chemical Engineering

3. Nanjing University

4. Nanjing

5. China

Abstract

Contacts between molecular surfaces give good insight to local polarization and predict dielectric constant for both pure liquids and binary mixtures with ∼20% error, leading to new perspectives of efficient rationalization of electrolyte solutions.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP02358E

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