Atomistic computer simulations of water interactions and dissolution of inorganic glasses

Du, Jincheng; Rimsza, Jessica M.

doi:10.1038/s41529-017-0017-y

Title: Atomistic computer simulations of water interactions and dissolution of inorganic glasses

Journal Article · Mon Nov 13 00:00:00 EST 2017 · npj Materials Degradation

DOI:https://doi.org/10.1038/s41529-017-0017-y· OSTI ID:1667381

Du, Jincheng ^[1];

^[2]

Univ. of North Texas, Denton, TX (United States)
Univ. of North Texas, Denton, TX (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Computer simulations at the atomistic scale play an increasing important role in understanding the structure features, 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) simulations, to classical molecular dynamics (MD), and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to study the reactions and interactions of inorganic glasses with water and the dissolution behaviors of inorganic glasses. 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. The advantages and disadvantageous of these simulation methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution presented.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD); Univ. of North Texas, Denton, TX (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: SC0016584; NA0003525; AC04-94AL85000

OSTI ID:: 1667381

Alternate ID(s):: OSTI ID: 1399572; OSTI ID: 1667383

Report Number(s):: SAND-2017-9820J

Journal Information:: npj Materials Degradation, Vol. 1, Issue 1; ISSN 2397-2106

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 40 works

Citation information provided by
Web of Science

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97 MATHEMATICS AND COMPUTING

Title: Atomistic computer simulations of water interactions and dissolution of inorganic glasses

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