Thermodynamic Description of Interfaces Applying the 2PT Method on ReaxFF Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

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Thermodynamic Description of Interfaces Applying the 2PT Method on ReaxFF Molecular Dynamics Simulations

Published:2021-11-01 Issue:44 Volume:125 Page:24663-24670
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Jung Christoph K.¹²,Braunwarth Laura³,Sinyavskiy Andrey³,Jacob Timo¹²³^ORCID

Affiliation:

1. Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, Helmholtzstr. 11, D-89081 Ulm, Germany

2. Karlsruhe Institute of Technology (KIT), P.O. Box 3640, D-76021 Karlsruhe, Germany

3. Institute of Electrochemistry, Ulm University, Albert-Einstein-Allee 47, D-89081 Ulm, Germany

Funder

Bundesministerium f??r Bildung und Forschung

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.1c07327

Reference37 articles.

1. Orientational correlations and entropy in liquid water

2. Thermodynamic Properties of Liquid Water: An Application of a Nonparametric Approach to Computing the Entropy of a Neat Fluid

3. Estimating the entropy of liquids from atom–atom radial distribution functions: silica, beryllium fluoride and water

4. Absolute Free-Energy Calculations of Liquids Using a Harmonic Reference State

5. Free energy of liquid water from a computer simulation via cell theory

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