New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: a molecular dynamics study

Y Zhang, Q Zhou, JW Ju, M Bauchy - Cement and Concrete Research, 2021 - Elsevier
When exposed to fire, the integrity of cement-based materials is governed by thermally-
induced changes in the mechanical properties of their binding phase, ie, the calcium …

Glass transition, topology, and elastic models of Se‐based glasses

R Chbeir, A Welton, M Burger… - Journal of the …, 2023 - Wiley Online Library
Features intrinsic to disorder and network aspects are ubiquitous in structural glasses.
Among this important class of materials, chalcogenide glasses are special—they are built of …

Predicting fracture propensity in amorphous alumina from its static structure using machine learning

T Du, H Liu, L Tang, SS Sørensen, M Bauchy… - ACS …, 2021 - ACS Publications
Thin films of amorphous alumina (a-Al2O3) have recently been found to deform permanently
up to 100% elongation without fracture at room temperature. If the underlying ductile …

Precipitation of calcium–alumino–silicate–hydrate gels: The role of the internal stress

C Zhao, W Zhou, Q Zhou, Y Zhang, H Liu… - The Journal of …, 2020 - pubs.aip.org
Concrete gains its strength from the precipitation of a calcium–alumino–silicate–hydrate (C–
A–S–H) colloidal gel, which acts as its binding phase. However, despite concrete's ubiquity …

Analytical model of the network topology and rigidity of calcium aluminosilicate glasses

K Yang, Y Hu, Z Li, NMA Krishnan… - Journal of the …, 2021 - Wiley Online Library
Topological constraint theory (TCT) has enabled the prediction of various properties of oxide
glasses as a function of their composition and structure. However, the robust application of …

Effects of high temperature on the mechanical behavior of calcium silicate hydrate under uniaxial tension and compression

Y Zhang, Q Chen, JW Ju… - International Journal of …, 2021 - journals.sagepub.com
When subjected to high temperatures, cement-based materials can dehydrate, which, in
turn, affects the mechanical property of the main binding phase (calcium silicate hydrate) at …

Search for a possible flexible-to-rigid transition in models of phase change materials

M Micoulaut, H Flores-Ruiz - Physical Review B, 2021 - APS
Structural models of the prototypal phase change material Ge-Sb-Te are generated from first-
principles molecular dynamics simulations with a particular attention to the Ge x Sb x Te …

Topological origin of phase separation in hydrated gels

C Zhao, W Zhou, Q Zhou, Z Wang, G Sant, L Guo… - Journal of Colloid and …, 2021 - Elsevier
Hypothesis Depending on their composition, hydrated gels can be homogeneous or phase-
separated, which, in turn, affects their dynamical and mechanical properties. However, the …

Melt dynamics, nature of glass transition and topological phases of equimolar GexAsxS100− 2x ternary glasses

BS Almutairi, S Chakravarty, R Chbeir… - Journal of Alloys and …, 2021 - Elsevier
Abstract The Topological Phases (TPs) in specially homogenized equimolar Ge x As x S
100− 2x ternary glasses are established here by performing detailed Raman scattering …

Influence of emulsifier on surface mass transfer based on molecular dynamics simulations

L Kong, W Luo, B Feng, X Quan - Frontiers in Materials, 2020 - frontiersin.org
To explore the effect of emulsifier structure on mass transfer performance, and provide
theoretical basis and ideas for the structure design of new asphalt emulsifier. The mass …