Development of the ReaxFF Methodology for Electrolyte–Water Systems-Reference-Cited by-同舟云学术

Development of the ReaxFF Methodology for Electrolyte–Water Systems

Published:2019-02-18 Issue:10 Volume:123 Page:2125-2141
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Fedkin Mark V.¹,Shin Yun Kyung¹^ORCID,Dasgupta Nabankur²,Yeon Jejoon¹³,Zhang Weiwei¹^ORCID,van Duin Diana¹,van Duin Adri C. T.¹^ORCID,Mori Kento,Fujiwara Atsushi⁴,Machida Masahiko,Nakamura Hiroki,Okumura Masahiko⁵

Affiliation:

1. Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States

2. Department of Engineering Science and Mechanics, The Pennsylvania State University, University Park, Pennsylvania 16802, United States

3. Center for Composite Materials, University of Delaware, Newark, Delaware 19716, United States

4. Materials Science Department, MOLSIS Inc., 3-19-9, Hatchobori, Chuo-ku, Tokyo 104-0032, Japan

5. Center for Computational Science & e-Systems, Japan Atomic Energy Agency, 178-4-4 Wakashiba, Kashiwa, Chiba 277-0871, Japan

Funder

Japan Atomic Energy Agency

National Institute for Materials Science

Japan Society for the Promotion of Science

Sandia National Laboratories

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b10453

Reference83 articles.

1. Hydration structure of salt solutions fromab initiomolecular dynamics

2. The hydration number of Na+ in liquid water

3. Structure of NaCl and KCl concentrated aqueous solutions byab initiomolecular dynamics

4. The solvation of Na+in water: First-principles simulations

5. Hydration of alkali ions from first principles molecular dynamics revisited

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