Ion pairing in confined electrolytes

被引：33

作者：

Nicholson, D ^{[1
]}

Quirke, N ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

来源：

MOLECULAR SIMULATION | 2003年 / 29卷 / 04期

基金：

英国工程与自然科学研究理事会;

关键词：

electrolyte solutions; nanotubes; sodium chloride; water;

D O I：

10.1080/0892702031000078427

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：

Equilibrium molecular dynamics has been used to investigate ion and water distributions of 0.5 M sodium chloride solutions of approximate density, 1000 kg m(-3), confined in model carbon nanotubes having radii of 0.65, 1.33 and 1.97 nm. It is observed that ion pairing can occur, its nature and location being highly dependent on pore radius. Especially notable in the smallest cylinder, where hydration is frustrated by confinement, is the formation of tightly bound ion pairs at the cylinder axis.

引用

页码：287 / 290

页数：4

共 12 条

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

BERENDSEN, HJC ;

GRIGERA, JR ;

STRAATSMA, TP .

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

[2] Simulation and density functional study of a simple membrane separating two restricted primitive model electrolytes [J].

Boda, D ;

Henderson, D ;

Rowley, R ;

Sokolowski, S .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (20) :9382-9388

[3] Simulation of water in a small pore: Effect of electric field and density [J].

Green, ME ;

Lu, JJ .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (33) :6512-6524

[4] Water conduction through the hydrophobic channel of a carbon nanotube [J].

Hummer, G ;

Rasaiah, JC ;

Noworyta, JP .

NATURE, 2001, 414 (6860) :188-190

[5] Deviation from electroneutrality in cylindrical pores [J].

Lee, M ;

Chan, KY ;

Nicholson, D ;

Zara, S .

CHEMICAL PHYSICS LETTERS, 1999, 307 (1-2) :89-94

[6] Molecular simulation of electrolytes in nanopores [J].

Lo, WY ;

Chan, KY ;

Lee, M ;

Mok, KL .

JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1998, 450 (02) :265-272

[7] Simulation of water in a small pore: Effect of electric field and density II: Immobilized molecules [J].

Lu, JJ ;

Green, ME .

JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (14) :2776-2780

[8] Mobility and solvation of ions in channels [J].

LyndenBell, RM ;

Rasaiah, JC .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (20) :9266-9280

[9]

NGUYEN TX, 2002, IN PRESS J CHEM PHYS

[10] Ion channels of biological membranes: prediction of single channel conductance [J].

Ranatunga, KM ;

Adcock, C ;

Kerr, ID ;

Smith, GR ;

Sansom, MSP .

THEORETICAL CHEMISTRY ACCOUNTS, 1999, 101 (1-3) :97-102

← 1 2 →