Potential of mean force computations of ions approaching a surface

被引：24

作者：

Marrink, SJ ^{[1
]}

Marcelja, S ^{[1
]}

机构：

[1] Australian Natl Univ, Res Sch Phys Sci & Engn, Dept Appl Math, Canberra, ACT, Australia

来源：

LANGMUIR | 2001年 / 17卷 / 25期

关键词：

D O I：

10.1021/la015526r

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present potentials of mean force (PMF) for sodium and chloride ions approaching inert, hydrophobic, and free surfaces under different pressure conditions. The PMFs were obtained from long (10 ns) molecular dynamics simulations in which special care was taken to include all the relevant long-range electrostatic interactions. We find that chloride ions are slightly more repelled close to the surfaces. The range of the ion repulsion is determined mainly by the width of the water/surface interface, a feature which is not captured by electrostatic images.

引用

页码：7929 / 7934

页数：6

共 19 条

[1] POINT-CHARGE IN A 3-DIELECTRIC MEDIUM WITH PLANAR INTERFACES [J].

BARRERA, RG ;

GUZMAN, O ;

BALAGUER, B .

AMERICAN JOURNAL OF PHYSICS, 1978, 46 (11) :1172-1179

[2] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].

BERENDSEN, HJC ;

GRIGERA, JR ;

STRAATSMA, TP .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271

[3] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].

BERENDSEN, HJC ;

POSTMA, JPM ;

VANGUNSTEREN, WF ;

DINOLA, A ;

HAAK, JR .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690

[4] WATER NEAR A PLANAR INTERFACE - ATOM-BASED INTEGRAL-EQUATION THEORY [J].

BOOTH, MJ ;

DUH, DM ;

HAYMET, ADJ .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (09) :7925-7933

[5]

Feenstra KA, 1999, J COMPUT CHEM, V20, P786, DOI 10.1002/(SICI)1096-987X(199906)20:8<786::AID-JCC5>3.0.CO

[6]

2-B

[7]

FRIEDMAN R, 1994, J CHEM PHYS, V102, P419

[8] On the influence of the ionic charge on the mean force potential of ion-pairs in water [J].

Guardia, E ;

Padro, JA .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (18) :7219-7222

[9] Osmotic and activity coefficients from effective potentials for hydrated ions [J].

Lyubartsev, AP ;

Laaksonen, A .

PHYSICAL REVIEW E, 1997, 55 (05) :5689-5696

[10] SETTLE - AN ANALYTICAL VERSION OF THE SHAKE AND RATTLE ALGORITHM FOR RIGID WATER MODELS [J].

MIYAMOTO, S ;

KOLLMAN, PA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1992, 13 (08) :952-962

← 1 2 →