Molecular dynamics simulation of Fe2+(aq) and Fe3+(aq)

被引：39

作者：

Amira, S

Spångberg, D

Probst, M

Hermansson, K

机构：

[1] Uppsala Univ, Angstrom Lab, S-75121 Uppsala, Sweden

[2] Leopold Franzens Univ, Inst Ionenphys, A-6020 Innsbruck, Austria

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2004年 / 108卷 / 01期

关键词：

D O I：

10.1021/jp034855k

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：

Molecular dynamics simulations of single-ion Fe2+(aq) and Fe3+(aq) solutions have been performed with two rigid-water models (SPC and SPC/E) and a newly constructed SPC-based flexible-water model (SPC+CCL). The SPC+CCL water model in combination with effective Fe2+ and Fe3+ ion-water potentials manages to reproduce many experimental structural and dynamical properties of the solutions. Special attention is given to the large ion-induced frequency shifts of the OH stretching bands, which are also well reproduced by the SPC+CCL model.

引用

页码：496 / 502

页数：7

共 60 条

[51] TRACER DIFFUSION-COEFFICIENTS IN AQUEOUS-ELECTROLYTE SOLUTIONS OF VARIOUS STRUCTURE FORMING AND BREAKING IONS [J].

REINERS, G ;

LORENZ, WJ ;

HERTZ, HG .

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1978, 82 (07) :738-744

[52] Dynamical properties of the water molecules in the hydration shells of Fe(II) and Fe(III) ions: ab initio QM/MM molecular dynamics simulations [J].

Remsungnen, T ;

Rode, BM .

CHEMICAL PHYSICS LETTERS, 2003, 367 (5-6) :586-592

[53] Rate constants in the spatial diffusion regime for a model based on the generalized Langevin equation [J].

Rey, R .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (05) :1966-1972

[54] MOLECULAR-DYNAMICS SIMULATION OF IRON(III) AND ITS HYDROLYSIS PRODUCTS IN AQUEOUS-SOLUTION [J].

RUSTAD, JR ;

HAY, BP ;

HALLEY, JW .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (01) :427-431

[55] The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa [J].

Soper, AK .

CHEMICAL PHYSICS, 2000, 258 (2-3) :121-137

[56] NMR-RELAXATION MECHANISMS OF 017 IN AQUEOUS SOLUTIONS OF PARAMAGNETIC CATIONS AND LIFETIME OF WATER MOLECULES IN FIRST COORDINATION SPHERE [J].

SWIFT, TJ ;

CONNICK, RE .

JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (02) :307-&

[57] MOLECULAR-DYNAMICS STUDY OF ATOMIC MOTIONS IN WATER [J].

TOUKAN, K ;

RAHMAN, A .

PHYSICAL REVIEW B, 1985, 31 (05) :2643-2648

[58] ON THE STRUCTURE AND DYNAMICS OF WATER IN ALCL3 SOLUTIONS FROM H, D, O-17, AND AL-27 NUCLEAR MAGNETIC-RELAXATION [J].

VANDERMAAREL, JRC ;

DEBOER, HRWM ;

DEBLEIJSER, J ;

BEDEAUX, D ;

LEYTE, JC .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (06) :3373-3379

[59] STUDY OF THE ADDITIVITY OF INTERNAL AND EXTERNAL POTENTIALS FOR SIMPLE COMPLEXES OF THE HDO MOLECULE [J].

WOJCIK, MJ ;

LINDGREN, J .

CHEMICAL PHYSICS LETTERS, 1983, 99 (02) :116-119

[60] INFRARED SPECTRUM OF HDO IN WATER AND IN NACL SOLUTION [J].

WYSS, HR .

CANADIAN JOURNAL OF CHEMISTRY, 1970, 48 (04) :607-&

← 1 2 3 4 5 6 →