ABINITIO QUANTUM-MECHANICAL CALCULATIONS OF WATER-ROCK INTERACTIONS - ADSORPTION AND HYDROLYSIS REACTIONS

被引：115

作者：

LASAGA, AC ^{[1
]}

GIBBS, GV ^{[1
]}

机构：

[1] VIRGINIA POLYTECH INST & STATE UNIV,DEPT GEOL SCI,BLACKSBURG,VA 24061

来源：

AMERICAN JOURNAL OF SCIENCE | 1990年 / 290卷 / 03期

关键词：

D O I：

10.2475/ajs.290.3.263

中图分类号：

P [天文学、地球科学];

学科分类号：

07 ;

摘要：

The methodology of non-empirical ab-initio quantum mechanical calculations is used to elucidate the atomic processes occurring during water-rock interactions. The ability to deal with transition state theory in a non-empirical way in geochemical reactions is described. Based on new ab-initio results, a mechanism for the dissolution of quartz is proposed and tested. The new results predict a non-trivial isotope kinetic effect for the dissolution reaction, which can be tested in future experiments. -from Authors

引用

页码：263 / 295

页数：33

共 40 条

[1] THERMODYNAMIC AND KINETIC CONSTRAINTS ON REACTION-RATES AMONG MINERALS AND AQUEOUS-SOLUTIONS .1. THEORETICAL CONSIDERATIONS [J].

AAGAARD, P ;

HELGESON, HC .

AMERICAN JOURNAL OF SCIENCE, 1982, 282 (03) :237-285

[2] ION DYNAMICS STUDIES OF LIQUID AND GLASSY SILICATES, AND GAS-IN-LIQUID SOLUTIONS [J].

ANGELL, CA ;

SCAMEHORN, CA ;

PHIFER, CC ;

KADIYALA, RR ;

CHEESEMAN, PA .

PHYSICS AND CHEMISTRY OF MINERALS, 1988, 15 (03) :221-227

[3]

[Anonymous], 1986, AB INITIO MOL ORBITA

[4]

[Anonymous], 1955, MOL VIBRATIONS

[5]

[Anonymous], 1979, CHEM SILICA

[6] ROLE OF SURFACE SPECIATION IN THE LOW-TEMPERATURE DISSOLUTION OF MINERALS [J].

BLUM, A ;

LASAGA, A .

NATURE, 1988, 331 (6155) :431-433

[7] ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].

BOYS, SF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554

[8] A SURFACE COMPLEX-REACTION MODEL FOR THE PH-DEPENDENCE OF CORUNDUM AND KAOLINITE DISSOLUTION RATES [J].

CARROLLWEBB, SA ;

WALTHER, JV .

GEOCHIMICA ET COSMOCHIMICA ACTA, 1988, 52 (11) :2609-2623

[9] THEORETICAL MOLECULAR-ORBITAL STUDY OF SILANOL WATER INTERACTIONS [J].

CHAKOUMAKOS, BC ;

GIBBS, GV .

JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (06) :996-998

[10] STUDY OF THE WEATHERING OF ALBITE AT ROOM-TEMPERATURE AND PRESSURE WITH A FLUIDIZED-BED REACTOR [J].

CHOU, L ;

WOLLAST, R .

GEOCHIMICA ET COSMOCHIMICA ACTA, 1984, 48 (11) :2205-2217

← 1 2 3 4 →