Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility-Reference-Cited by-同舟云学术

Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility

Published:2020-05-12 Issue:6 Volume:16 Page:3677-3688
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dočkal Jan¹^ORCID,Lísal Martin¹²^ORCID,Moučka Filip¹²^ORCID

Affiliation:

1. Department of Physics, Faculty of Science, J. E. Purkyně University, 400 96 Ústí n. Lab., Czech Republic

2. Department of Molecular and Mesoscopic Modelling, Institute of Chemical Process Fundamentals of the CAS, v. v. i., 165 02 Prague 6-Suchdol, Czech Republic

Funder

Grantov? Agentura Cesk? Republiky

Univerzite Jan Evangelista Purkyne v ?st? nad Labem

Horizon 2020 Framework Programme

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00161

Reference49 articles.

1. Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility