Large-Scale Molecular Dynamics Simulations of Metal Sorption onto the Basal Surfaces of Clay Minerals | Health & Environmental Research Online (HERO)

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Citation
Tags

HERO ID

3794278

Reference Type

Technical Report

Title

Large-Scale Molecular Dynamics Simulations of Metal Sorption onto the Basal Surfaces of Clay Minerals

Author(s)

Teter, DM; Cygan, RT

Year

2002

Report Number

NTIS/02937518_a

Volume

GRA and I

Issue

GRA and I

Abstract

Large-scale molecular dynamics computer simulations have been completed to evaluate the sorption of Cesium + Strontium, and other related ions onto the (001) basal planes of Kaolinite and montmorillonite. Simulations were undertaken as a function of metal ion concentration to evaluate sorption mechanisms and to determine distribution coefficients.