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Theoretical Chemistry Accounts

, Volume 127, Issue 4, pp 271–284 | Cite as

Theoretical advances in the dissolution studies of mineral–water interfaces

  • Shikha Nangia
  • Barbara J. Garrison
Feature Article

Abstract

This article presents theoretical advances in computational modeling of dissolution at mineral–water interfaces with specific emphasis on silicates. Two different Monte Carlo methods have been developed that target equilibrium properties and kinetics in silicate–water dissolution. The equilibrium properties are explored using the combined reactive Monte Carlo and configurational bias Monte Carlo (RxMC-CBMC) method. The new RxMC-CBMC method is designed to affordably simulate the three-dimensional structure of the mineral with explicit water molecules. The kinetics of the overall dissolution process is studied using a stochastic kinetic Monte Carlo method that utilizes rate constants obtained from accurate ab initio calculations. Both these methods provide important complementary perspective of the complex dynamics involving chemical and physical interactions at the mineral–water interface. The results are compared to experimental and previous computational data available in the literature.

Keywords

Dissolution Reactive Monte Carlo Mineral–water interfaces Kinetic Monte Carlo Silicates Quartz 

Notes

Acknowledgments

We gratefully acknowledge the useful discussions with K. T. Mueller, J. D. Kubicki, and S. L. Brantley on this work. This project has been supported by the National Science Foundation NSF under the Grant Number CHE-0535656.

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Department of ChemistryThe Pennsylvania State UniversityUniversity ParkUSA

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