@article{0b420e2feec245f89be8f82588ec03cd,
title = "Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations",
abstract = "Atomistic computer simulations can provide insights into silicate glass-environment interactions with the recent development of reactive potentials. However, the accuracy of generated glass structures with these potential was usually not fully examined. In this paper, the capability of the reactive force field (ReaxFF) to describe the short and medium range structure features of sodium silicate glasses in molecular dynamics simulations is investigated by comparing a widely used partial charge pairwise potential and available experimental data. Glass structure information such as pair distribution function (PDF), coordination number, Qn species, neutron broadened structure factor, and X-ray broadened structure factor of the glass structures from ReaxFF simulations were calculated and compared to evaluate the generated glass structure. Advantages and limitations of the potentials and glass forming procedures, as well as areas of further improvement, were discussed. The results show that the recently refined ReaxFF parameters through the proposed procedure enable the simulations of sodium silicate glass structures with minimal defects, which paves the way to investigate water-glass interaction mechanisms with the reactive enabled potentials.",
author = "Lu Deng and Shingo Urata and Yasuyuki Takimoto and Tatsuya Miyajima and Hahn, {Seung Ho} and {van Duin}, {Adri C.T.} and Jincheng Du",
note = "Funding Information: This work was supported by AGC Inc. Computational resources were provided by the University of North Texas High-Performance Computing Services, a division of the Research IT Services, University Information Technology, with additional support from UNT Office of Research and Economic Development. ACTvD and SH acknowledge NSF DMR grant #1609107. ACTvD also acknowledges support from the Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0019285. Funding Information: This work was supported by AGC Inc. Computational resources were provided by the University of North Texas High‐Performance Computing Services, a division of the Research IT Services, University Information Technology, with additional support from UNT Office of Research and Economic Development. ACTvD and SH acknowledge NSF DMR grant #1609107. ACTvD also acknowledges support from the Multi‐Scale Fluid‐Solid Interactions in Architected and Natural Materials (MUSE) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE‐SC0019285. Publisher Copyright: {\textcopyright} 2019 The American Ceramic Society",
year = "2020",
month = mar,
day = "1",
doi = "10.1111/jace.16837",
language = "English (US)",
volume = "103",
pages = "1600--1614",
journal = "Journal of the American Ceramic Society",
issn = "0002-7820",
publisher = "Wiley-Blackwell",
number = "3",
}