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

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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

Bibliographical note

Funding Information:
This work was supported in part by the Korea Research Center for Theoretical Physics and Chemistry. NS KANG would like to thank the Department of Chemistry of Soongsil University for the financial support of the BK program.

All Science Journal Classification (ASJC) codes

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

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