Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation

Calculating free energy profiles using entropy as a reaction coordinate: Application to water... Chemical Physics Letters 695 (2018) 194–199 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation Caroline Desgranges, Jerome Delhommelle Department of Chemistry, University of North Dakota, Grand Forks, ND 58202, United States ar ti c l e i nf o ab stra ct Article history: We identify the nucleation pathway for a liquid droplet of a water-like system. In order to calculate the Received 29 November 2017 free energy barrier associated with the droplet formation, we use the recently developed lVT-S simula- In final form 8 February 2018 tion method to unravel the nucleation process. We analyze the interdependence between droplet size, Available online 9 February 2018 entropy and free energy of nucleation. Three key features emerge: the droplet size increases as entropy decreases during the process, the nucleation free energy increases as supersaturation decreases, and the Keywords: nucleation free energy increases as T decreases. This method can be readily applied to calculate free Water energy barriers of activated events with entropy as the reaction coordinate. Free energy 2018 Elsevier B.V. All rights reserved. Entropy Nucleation 1. Introduction simulated in the http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Physics Letters Elsevier

Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0009-2614
eISSN
1873-4448
D.O.I.
10.1016/j.cplett.2018.02.026
Publisher site
See Article on Publisher Site

Abstract

Chemical Physics Letters 695 (2018) 194–199 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation Caroline Desgranges, Jerome Delhommelle Department of Chemistry, University of North Dakota, Grand Forks, ND 58202, United States ar ti c l e i nf o ab stra ct Article history: We identify the nucleation pathway for a liquid droplet of a water-like system. In order to calculate the Received 29 November 2017 free energy barrier associated with the droplet formation, we use the recently developed lVT-S simula- In final form 8 February 2018 tion method to unravel the nucleation process. We analyze the interdependence between droplet size, Available online 9 February 2018 entropy and free energy of nucleation. Three key features emerge: the droplet size increases as entropy decreases during the process, the nucleation free energy increases as supersaturation decreases, and the Keywords: nucleation free energy increases as T decreases. This method can be readily applied to calculate free Water energy barriers of activated events with entropy as the reaction coordinate. Free energy 2018 Elsevier B.V. All rights reserved. Entropy Nucleation 1. Introduction simulated in the

Journal

Chemical Physics LettersElsevier

Published: Mar 1, 2018

References

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