skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature

Abstract

Here, ReaxFF molecular dynamics simulations have been performed to study the effect of cations Li +, Na+ and K + and anion Cl - on the structural and dynamical properties of water, using the force field recently developed by Fedkin and co-workers. The structural relationship of ion and water has been analyzed from the radial distribution function and angular distribution. Comparisons of ReaxFF angle variation of ions and water within the first solvation shell were made and found to be in good agreement with literature. The disruption of hydrogen bond network of water by ions is elucidated by ion-water residence times, water-water hydrogen bond dynamics and reorientational dynamics. ReaxFF diffusion coefficient and residence times of electrolyte water system were compared with ab initio and non-reactive potentials to analyze the difference in dynamics. We gained insight into the ion interaction with water and how it can accelerate or decelerate water dynamics. ReaxFF outlines the formation and dissolution of metal hydroxides and metal chlorides over the course of simulation to explain the diffusion dynamics of water in salt solutions, allowing us to elucidate the impact of concentration on the self-diffusivity of water and ions in solutions, and to reveal that this effectmore » always decreases the mobility and is not at all ion-specific. The obtained findings have opened new opportunities to extend the ReaxFF methodology towards systems involving electrolytes.« less

Authors:
ORCiD logo [1];  [1];  [1];  [1]
  1. Pennsylvania State Univ., University Park, PA (United States)
Publication Date:
Research Org.:
Univ. of Utah, Salt Lake City, UT (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1596118
Alternate Identifier(s):
OSTI ID: 1576803
Grant/Contract Number:  
SC0019285
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 172; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; ReaxFF; Ions; Molecular dynamics; Diffusion; Hydrogen bonds; Residence time

Citation Formats

Dasgupta, Nabankur, Kyung Shin, Yun, Fedkin, Mark V., and van Duin, Adri C. T. ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature. United States: N. p., 2019. Web. doi:10.1016/j.commatsci.2019.109349.
Dasgupta, Nabankur, Kyung Shin, Yun, Fedkin, Mark V., & van Duin, Adri C. T. ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature. United States. https://doi.org/10.1016/j.commatsci.2019.109349
Dasgupta, Nabankur, Kyung Shin, Yun, Fedkin, Mark V., and van Duin, Adri C. T. Thu . "ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature". United States. https://doi.org/10.1016/j.commatsci.2019.109349. https://www.osti.gov/servlets/purl/1596118.
@article{osti_1596118,
title = {ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature},
author = {Dasgupta, Nabankur and Kyung Shin, Yun and Fedkin, Mark V. and van Duin, Adri C. T.},
abstractNote = {Here, ReaxFF molecular dynamics simulations have been performed to study the effect of cations Li+, Na+ and K+ and anion Cl- on the structural and dynamical properties of water, using the force field recently developed by Fedkin and co-workers. The structural relationship of ion and water has been analyzed from the radial distribution function and angular distribution. Comparisons of ReaxFF angle variation of ions and water within the first solvation shell were made and found to be in good agreement with literature. The disruption of hydrogen bond network of water by ions is elucidated by ion-water residence times, water-water hydrogen bond dynamics and reorientational dynamics. ReaxFF diffusion coefficient and residence times of electrolyte water system were compared with ab initio and non-reactive potentials to analyze the difference in dynamics. We gained insight into the ion interaction with water and how it can accelerate or decelerate water dynamics. ReaxFF outlines the formation and dissolution of metal hydroxides and metal chlorides over the course of simulation to explain the diffusion dynamics of water in salt solutions, allowing us to elucidate the impact of concentration on the self-diffusivity of water and ions in solutions, and to reveal that this effect always decreases the mobility and is not at all ion-specific. The obtained findings have opened new opportunities to extend the ReaxFF methodology towards systems involving electrolytes.},
doi = {10.1016/j.commatsci.2019.109349},
url = {https://www.osti.gov/biblio/1596118}, journal = {Computational Materials Science},
issn = {0927-0256},
number = C,
volume = 172,
place = {United States},
year = {2019},
month = {10}
}

Journal Article:

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share: