Development of a Reactive Force Field for Iron-Oxyhydroxide Systems

被引：225

作者：

Aryanpour, Masoud ^{[1
]}

van Duin, Adri C. T. ^{[2
,3
]}

Kubicki, James D.

机构：

[1] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA

[2] Penn State Univ, Dept Geosci, University Pk, PA 16802 USA

[3] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 114卷 / 21期

基金：

美国国家科学基金会;

关键词：

MOLECULAR-DYNAMICS SIMULATION; TOTAL-ENERGY CALCULATIONS; AB-INITIO; POLARIZATION MODEL; ARSENIC REMOVAL; HIGH-PRESSURE; WATER; OXIDE; SURFACE; REAXFF;

D O I：

10.1021/jp101332k

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：

We adopt a classical force field methodology. ReaxFF, which is able to reproduce chemical reactions, and train its parameters or the thermodynamics of iron oxides as well as energetics of a few iron redox reactions. Two parametrizations are developed, and their results are compared with quantum calculations or experimental measurements. In addition to training, two test cases arc considered: the lattice parameters of a selected set of iron minerals, and the molecular dynamics simulation of a model for alpha-FeOOH (goethite)-water interaction. Reliability and limitations of the developed force fields in predicting structure and energetics are discussed.

引用

页码：6298 / 6307

页数：10

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