NDLI: Rapid determination of entropy for flexible molecules in condensed phase from the two-phase thermodynamic model

Content Provider	Royal Society of Chemistry (RSC)
Author	Lai, Pin-Kuang Lin, Shiang-Tai
Copyright Year	2014
Abstract	The conformation of a flexible molecule varies mainly via changes in the angle of dihedral torsions. Here we show that the entropy and free energy associated with such torsional rotations can be efficiently and accurately determined from separating the torsional density of states (DoS) into a solid-like (harmonic vibration) and a gas-like (free rotation) component, and applying suitable quantum statistics to the corresponding components of the DoS. We examined the calculation of internal rotation entropy of ethane and methanol molecules in liquid and vapor phases over a wide range of temperatures. Furthermore, the torsional entropy of larger, flexible molecules, such as butane and hexane, are studied at the standard condition. It is found that the proposed two-phase thermodynamic (2PT) model can provide converged internal rotation entropy from a short, about 20 ps, trajectory of molecular dynamic simulation. The 2PT determined entropy is found to fall between those based on the theoretical models by Pitzer and Gwinn and by Truhlar. Our results suggest that this method can be a powerful method for understanding thermodynamic driving forces for conformation changes of flexible molecular structures.
Starting Page	9522
Ending Page	9533
Page Count	12
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	4
Issue Number	19
Journal	RSC Advances
DOI	10.1039/c3ra47071g
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Dihedral angle Butane Gibbs free energy Conformational isomerism Gwinn Truhlar Hexane Entropy Pitzer Harmonic oscillator Methanol
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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