ReaxFF molecular dynamics simulations of electrolyte-water systems at supercritical temperature

Nabankur Dasgupta, Yun Kyung Shin, Mark V. Fedkin, Adri van Duin

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


We have performed ReaxFF molecular dynamics simulations of alkali metal-chlorine pairs in different water densities at supercritical temperature (700 K) to elucidate the structural and dynamical properties of the system. The radial distribution function and the angular distribution function explain the inter-ionic structural and orientational arrangements of atoms during the simulation. The coordination number of water molecules in the solvation shell of ions increases with an increase in the radius of ions. We find that the self-diffusion coefficient of metal ions increases with a decrease in density under supercritical conditions due to the formation of voids within the system. The hydrogen bond dynamics has been interpreted by the residence time distribution of various ions, which shows Li+ having the highest water retaining capability. The void distribution within the system has been analyzed by using the Voronoi polyhedra algorithm providing an estimation of void formation within the system at high temperatures. We observe the formation of salt clusters of Na+ and K+ at low densities due to the loss of dielectric constants of ions. The diffusion of ions gets altered dramatically due to the formation of voids and nucleation of ions in the system.

Original languageEnglish (US)
Pages (from-to)204502
Number of pages1
JournalThe Journal of chemical physics
Issue number20
StatePublished - May 29 2020

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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