期刊
CEMENT AND CONCRETE RESEARCH
卷 150, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.cemconres.2021.106588
关键词
Molecular dynamics simulations; Amorphous aluminosilicate; Structural descriptors; Glass reactivity; X-ray and neutron scattering
资金
- ARPA-E [DE-AR0001145]
- National Science Foundation [1362039]
- Charlotte Elizabeth Proctor Fellowship from the Princeton Graduate School
- Princeton Institute for Computational Science and Engineering (PICSciE) at Princeton University
- Office of Information Technology's High Performance Computing Center at Princeton University
- Office of Information Technology's Visualization Laboratory at Princeton University
- U.S. DOE Office of Science [DE-AC02-06CH11357]
- DOE Office of Basic Energy Sciences
- DOE [DE-AC52-06NA25396]
- NSF [DMR 00-76488]
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1362039] Funding Source: National Science Foundation
Force field-based molecular dynamics simulations accurately predict the structures of CMAS and CAS glasses and new structural descriptors have been developed to better predict glass reactivity, especially for synthetic CAS glasses spanning a wide compositional range. These descriptors show great promise in predicting CMAS and CAS glass reactivity in alkaline environments based on compositional information.
In this investigation, force field-based molecular dynamics (MD) simulations have been employed to generate detailed structural representations for a range of amorphous quaternary CaO-MgO-Al2O3-SiO2 (CMAS) and ternary CaO-Al2O3-SiO2 (CAS) glasses. Comparison of the simulation results with select experimental X-ray and neutron total scattering and literature data reveals that the MD-generated structures have captured the key structural features of these CMAS and CAS glasses. Based on the MD-generated structural representations, we have developed two structural descriptors, specifically (i) average metal oxide dissociation energy (AMODE) and (ii) average self-diffusion coefficient (ASDC) of all the atoms at melting. Both structural descriptors are seen to more accurately predict the relative glass reactivity than the commonly used degree of depolymerization parameter, especially for the eight synthetic CAS glasses that span a wide compositional range. Hence these descriptors hold great promise for predicting CMAS and CAS glass reactivity in alkaline environments from compositional information.
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