Molecular dynamics simulation of Na+ -DMP- and NA+-MP2- ion pair in aqueous solution

Nam Sook Kang, Dong Hyun Jung, Kyung Tai No, Mu Shik Jhon

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Molecular dynamics simulations with an umbrella potential function in solution were carried out to obtain the potential of mean force for sodium-dimethyl phosphate (Na+-DMP-) and sodium-methyl phosphate (Na+-MP2-). The Na+-DMP- showed two minima in pmf profile, a less stable minimum of ca. 3.5 Å and a more stable minimum of ca. 5.0 Å, resulting in direct and indirect contact between two ions. On the other hand, the Na+-MP2- showed one prominent minimum in pmf profile, at approximately ca. 4.5 Å. Water molecules around Na+-DMP- better formed a hydrogen-bonded network than around Na+-MP2-, showing a stronger interaction between water and the Na+-MP2-.

Original languageEnglish
Pages (from-to)580-585
Number of pages6
JournalChemical Physics Letters
Volume364
Issue number5-6
DOIs
Publication statusPublished - 2002 Oct 16

All Science Journal Classification (ASJC) codes

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

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