Computational Strategies for Entropy Modeling in Chemical Processes-Reference-Cited by-同舟云学术

Computational Strategies for Entropy Modeling in Chemical Processes

Published:2023-03-20 Issue:9 Volume:18 Page:
ISSN:1861-4728
Container-title:Chemistry – An Asian Journal
language:en
Short-container-title:Chemistry An Asian Journal

Author:

Shin Wook¹,Yang Zhongyue J.¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry Vanderbilt University Nashville Tennessee 37235 United States

2. Center for Structural Biology Vanderbilt University Nashville Tennessee 37235 United States

3. Vanderbilt Institute of Chemical Biology Vanderbilt University Nashville Tennessee 37235 United States

4. Department of Chemical and Biomolecular Engineering Vanderbilt University Nashville Tennessee 37235 United States

5. Data Science Institute Vanderbilt University Nashville Tennessee 37235 United States

Abstract

AbstractComputational simulations of entropy are important in understanding the thermodynamic forces that drive chemical reactions on a molecular scale. In recent years, various algorithms have been developed and applied in conjunction with molecular modeling techniques to evaluate the change of entropy in solvation, hydrophobic interactions, and chemical reactions. The aim of this review is to highlight four specific computational entropy calculation methods: normal mode analysis, free volume theory, two‐phase thermodynamics, and configurational entropy modeling. The technical aspects, applications, and limitations of each method will be discussed in detail.

Funder

Vanderbilt University

Publisher

Wiley

Subject

General Chemistry,Biochemistry,Organic Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/asia.202300117

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