New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: a molecular dynamics study
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 …
induced changes in the mechanical properties of their binding phase, ie, the calcium …
Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation
Simulation of reasonable timescales for any long physical process using molecular
dynamics (MD) is a major challenge in computational physics. In this study, we have …
dynamics (MD) is a major challenge in computational physics. In this study, we have …
Dynamics of confined water and its interplay with alkali cations in sodium aluminosilicate hydrate gel: insights from reactive force field molecular dynamics
This paper presents the dynamics of confined water and its interplay with alkali cations in
disordered sodium aluminosilicate hydrate (NASH) gel using reactive force field molecular …
disordered sodium aluminosilicate hydrate (NASH) gel using reactive force field molecular …
Exploring the impact of backbone architecture on the thermal decomposition of silicon-containing arylacetylene resins
Silicon-containing arylacetylene (PSA) resins are promising heat-resistant polymers.
However, little is known about their decomposition mechanisms. A molecular dynamics (MD) …
However, little is known about their decomposition mechanisms. A molecular dynamics (MD) …
Topological Constraint Model of Alkaline Earth Vanadate Glasses
Topological constraint theory has enabled the successful prediction of glass properties over
a wide range of compositions. In this study, a topological constraint model is constructed for …
a wide range of compositions. In this study, a topological constraint model is constructed for …
Surgical Dissection Meets Molecular Dynamics: Decoding Ignition Behavior of Aluminum Nanoparticles
Y Lu, L Ye, H Luo, M Bi - Available at SSRN 4766701 - papers.ssrn.com
Aluminum nanoparticles (ANPs) have made their mark in the evolving field of energy
technology, harnessing immense energy potential from earth's abundant reserves …
technology, harnessing immense energy potential from earth's abundant reserves …