Prediction of phase equilibria in systems containing large flexible molecules using COSMO-RS: State-of-the-problem

Mokrushina L, Yamin P, Sponsel E, Arlt W (2012)

Publication Status: Published

Publication Type: Journal article

Publication year: 2012

Journal

Fluid Phase Equilibria Elsevier

Publisher: Elsevier

Book Volume: 334

Pages Range: 37-42

DOI: 10.1016/j.fluid.2012.07.021

Abstract

In order to develop an efficient and reliable methodology to select the molecular conformations of large flexible molecules, we suggest to combine the Conductor-like Screening Model for Realistic Solvation (COSMO-RS) with condensed phase molecular dynamics (MD) considering solute partitioning in aqueous micellar solutions as an example. In general, the whole procedure is aimed at consistent, reproducible, and foreseeable error behaviour in the COSMO-RS predictions of fluid phase equilibria in systems containing large flexible molecules (surfactants, drugs, macromolecules, etc.). (c) 2012 Elsevier B.V. All rights reserved.

Authors with CRIS profile

Liudmila Mokrushina Lehrstuhl für Thermische Verfahrenstechnik Elke Sponsel Lehrstuhl für Thermische Verfahrenstechnik Wolfgang Arlt Lehrstuhl für Thermische Verfahrenstechnik

How to cite

APA:

Mokrushina, L., Yamin, P., Sponsel, E., & Arlt, W. (2012). Prediction of phase equilibria in systems containing large flexible molecules using COSMO-RS: State-of-the-problem. Fluid Phase Equilibria, 334, 37-42. https://doi.org/10.1016/j.fluid.2012.07.021

MLA:

Mokrushina, Liudmila, et al. "Prediction of phase equilibria in systems containing large flexible molecules using COSMO-RS: State-of-the-problem." Fluid Phase Equilibria 334 (2012): 37-42.

BibTeX: Download