COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS-Reference-Cited by-同舟云学术

COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

Published:2019 Issue:18 Volume:21 Page:9225-9238
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Klamt Andreas¹²³⁴⁵^ORCID,Schwöbel Johannes¹²³^ORCID,Huniar Uwe¹²³^ORCID,Koch Larissa¹²³,Terzi Selman¹²³,Gaudin Théophile¹²³⁶⁷

Affiliation:

1. COSMOlogic GmbH & Co KG

2. D-51379 Leverkusen

3. Germany

4. Institute of Physical and Theoretical Chemistry

5. Universität Regensburg

6. School of Chemistry and Chemical Engineering

7. Nanjing University

Abstract

A novel combination of quantum chemistry, statistical thermodynamics and state sampling yields an efficient predictive method for the simulation of complex, self-organizing liquid systems.

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/C9CP01169B

Reference59 articles.

1. Integrated Free Energy Model (IFEM) for microemulsions

2. Molecular Theory of Microemulsions

3. A Review on Progress in QSPR Studies for Surfactants

4. Prediction of Critical Micelle Concentration Using a Quantitative Structure−Property Relationship Approach. 1. Nonionic Surfactants

5. Prediction of Critical Micelle Concentration Using a Quantitative Structure–Property Relationship Approach

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