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Title: Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses

Abstract

Computational simulations at the atomistic level play an increasing important role in understanding the structures, behaviors, and the structure-property relationships of glass and amorphous materials. In this paper, we reviewed atomistic simulation methods ranging from first principles calculations and ab initio molecular dynamics (AIMD), to classical molecular dynamics (MD) and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to glass-water interactions and glass dissolutions. Particularly, the use of these simulation methods in understanding the reaction mechanisms of water with oxide glasses, water-glass interfaces, hydrated porous silica gels formation, the structure and properties of multicomponent glasses, and microstructure evolution are reviewed. Here, the advantages and disadvantageous of these methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution are presented.

Authors:
 [1];  [2]
  1. Univ. of North Texas, Denton, TX (United States)
  2. Univ. of North Texas, Denton, TX (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1399572
Report Number(s):
SAND-2017-9820J
Journal ID: ISSN 2397-2106; PII: 17
Grant/Contract Number:
AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
npj Materials Degradation
Additional Journal Information:
Journal Volume: 1; Journal Issue: 1; Journal ID: ISSN 2397-2106
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING

Citation Formats

Du, Jincheng, and Rimsza, Jessica. Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses. United States: N. p., 2017. Web. doi:10.1038/s41529-017-0017-y.
Du, Jincheng, & Rimsza, Jessica. Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses. United States. doi:10.1038/s41529-017-0017-y.
Du, Jincheng, and Rimsza, Jessica. 2017. "Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses". United States. doi:10.1038/s41529-017-0017-y.
@article{osti_1399572,
title = {Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses},
author = {Du, Jincheng and Rimsza, Jessica},
abstractNote = {Computational simulations at the atomistic level play an increasing important role in understanding the structures, behaviors, and the structure-property relationships of glass and amorphous materials. In this paper, we reviewed atomistic simulation methods ranging from first principles calculations and ab initio molecular dynamics (AIMD), to classical molecular dynamics (MD) and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to glass-water interactions and glass dissolutions. Particularly, the use of these simulation methods in understanding the reaction mechanisms of water with oxide glasses, water-glass interfaces, hydrated porous silica gels formation, the structure and properties of multicomponent glasses, and microstructure evolution are reviewed. Here, the advantages and disadvantageous of these methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution are presented.},
doi = {10.1038/s41529-017-0017-y},
journal = {npj Materials Degradation},
number = 1,
volume = 1,
place = {United States},
year = 2017,
month = 9
}

Journal Article:
Free Publicly Available Full Text
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  • We propose a method of using atomistic computer simulations to obtain partial pair correlation functions from wide angle diffraction experiments with metallic liquids and their glasses. In this method, a model is first created using a semiempirical interatomic potential and then an additional atomic force is added to improve the agreement with experimental diffraction data. To illustrate this approach, the structure of an amorphous Cu{sub 64.5}Zr{sub 35.5} alloy is highlighted, where we present the results for the semiempirical many-body potential and fitting to x-ray diffraction data. While only x-ray diffraction data were used in the present work, the method canmore » be easily adapted to the case when there are also data from neutron diffraction or even in combination. Moreover, this method can be employed in the case of multicomponent systems when the data of several diffraction experiments can be combined.« less
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