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

doi:10.1016/S0009-2614(02)01404-5

Molecular dynamics simulation of Na⁺ -DMP^- and NA⁺-MP^2- ion pair in aqueous solution

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

Research output: Contribution to journal › Article › peer-review

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⁺-MP^2-). 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⁺-MP^2- 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⁺-MP^2-, showing a stronger interaction between water and the Na⁺-MP^2-.

Original language	English
Pages (from-to)	580-585
Number of pages	6
Journal	Chemical Physics Letters
Volume	364
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(02)01404-5
Publication status	Published - 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

Access to Document

10.1016/S0009-2614(02)01404-5

Cite this

@article{363601126ad647cda02ff116c079abd5,

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

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 {\AA} and a more stable minimum of ca. 5.0 {\AA}, 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 {\AA}. 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-.",

author = "Kang, {Nam Sook} and Jung, {Dong Hyun} and No, {Kyung Tai} and Jhon, {Mu Shik}",

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.",

year = "2002",

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doi = "10.1016/S0009-2614(02)01404-5",

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T1 - Molecular dynamics simulation of Na+ -DMP- and NA+-MP2- ion pair in aqueous solution

AU - Kang, Nam Sook

AU - Jung, Dong Hyun

AU - No, Kyung Tai

AU - Jhon, Mu Shik

N1 - 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.

PY - 2002/10/16

Y1 - 2002/10/16

N2 - 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-.

AB - 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-.

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