A MOLECULAR-DYNAMICS STUDY OF THE INTERFACE BETWEEN A MEMBRANE AND WATER

被引：27

作者：

SCHLENKRICH, M ^{[1
]}

NICKLAS, K ^{[1
]}

BRICKMANN, J ^{[1
]}

BOPP, P ^{[1
]}

机构：

[1] RHEIN WESTFAL TH AACHEN,INST PHYS CHEM,W-5100 AACHEN,GERMANY

来源：

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1990年 / 94卷 / 02期

关键词：

D O I：

10.1002/bbpc.19900940209

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The interface between a membrane, modelled by an ensemble of COO- functional groups with rotational and translational degrees of freedom, and liquid water, represented by the TIP4P model, is studied by molecular dynamics (MD) computer simulations. The structure of the bare membrane and of the membrane in the presence of water are studied by means of pair correlation functions. The influence of the membrane on the structure of the water is similarly discussed in terms of density profiles and distribution functions.

引用

页码：133 / 145

页数：13

共 42 条

[1] COMPUTER-SIMULATION OF WATER IN CONTACT WITH A RIGID-ION CRYSTAL-SURFACE [J].

ANASTASIOU, N ;

FINCHAM, D ;

SINGER, K .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1983, 79 :1639-1651

[2]

[Anonymous], 2002, MODERN ELECTROCHEMIS, DOI DOI 10.1007/B114168

[3] A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions [J].

Bernal, JD ;

Fowler, RH .

JOURNAL OF CHEMICAL PHYSICS, 1933, 1 (08) :515-548

[4] MOLECULAR-POTENTIAL, CATION BINDING, AND HYDRATION PROPERTIES OF THE CARBOXYLATE ANION - ABINITIO STUDIES WITH AN EXTENDED POLARIZED BASIS SET [J].

BERTHOD, H ;

PULLMAN, A .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1981, 2 (01) :87-95

[5] MOLECULAR THEORY OF CRITICAL PHENOMENA IN ALIPHATIC CARBOXYLIC-ACID MONOLAYERS [J].

DUNNE, LJ ;

BELL, GM ;

COMBS, LL .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 25 (05) :795-808

[6] MOLECULAR-DYNAMICS SIMULATION OF A SMECTIC LIQUID-CRYSTAL WITH ATOMIC DETAIL [J].

EGBERTS, E ;

BERENDSEN, HJC .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (06) :3718-3732

[7]

ENGELMANN AR, 1987, J MOL STRUC-THEOCHEM, V151, P81

[8]

Gaines G. L., 1966, INSOLUBLE MONOLAYERS

[9] ABINITIO STUDY OF STRUCTURES AND BINDING-ENERGIES FOR ANION WATER COMPLEXES [J].

GAO, J ;

GARNER, DS ;

JORGENSEN, WL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (16) :4784-4790

[10]

HEINZINGER K, 1987, INTERACTION WATER IO

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