Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions-Reference-Cited by-同舟云学术

Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions

Published:2022 Issue:5 Volume:24 Page:3322-3337
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dasgupta Nabankur¹^ORCID,Chen Chen²^ORCID,van Duin Adri C. T.¹²³

Affiliation:

1. Department of Engineering Science and Mechanics, The Pennsylvania State University, University Park, PA, 16802, USA

2. Department of Chemical Engineering, The Pennsylvania State University, University Park, PA, 16802, USA

3. Department of Mechanical Engineering, The Pennsylvania State University, University Park, PA, 16802, USA

Abstract

A ReaxFF force field has been developed for metal carbonates (CaCO3, MgCO3 and Na2CO3) and is used for molecular dynamics simulations to study their behavior in aqueous solution at ambient and supercritical conditions.

Funder

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP04790F

Reference47 articles.

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