Combinatorial molecular optimization of cement hydrates
- M. J. Abdolhosseini Qomi, K. J. Krakowiak, R. Pellenq
- Materials ScienceNature Communications
- 24 September 2014
A combinatorial approach is described to optimize properties of cement hydrates, revealing an indentation modulus-to-hardness ratio extremum, analogous to identifying optimum network connectivity in glass rheology.
Direct Experimental Evidence for Differing Reactivity Alterations of Minerals following Irradiation: The Case of Calcite and Quartz
- I. Pignatelli, Aditya Kumar, G. Sant
- GeologyScientific Reports
- 5 September 2015
Direct evidence acquired on Ar+-ion irradiated calcite and quartz indicates, on the contrary, that, such minerals, which constitute aggregates in concrete, may be significantly altered by irradiation.
Structure, topology, rings, and vibrational and electronic properties of Ge x Se 1-x glasses across the rigidity transition: A numerical study
- M. Micoulaut, A. Kachmar, M. Bauchy, S. Roux, C. Massobrio, M. Boero
- Materials Science
- 23 August 2013
The structural, electronic, and vibrational properties of glassy Ge${}_{x}$Se${}_{1\ensuremath{-}x}$ are studied using density-functional-based molecular dynamics. The focus is on four compositions…
Fracture toughness of calcium-silicate-hydrate from molecular dynamics simulations
- M. Bauchy, H. Laubie, M. J. A. Qomi, C. Hoover, F. Ulm, R. Pellenq
- Materials Science
- 10 October 2014
Structural origin of high crack resistance in sodium aluminoborate glasses
- Kacper Januchta, R. Youngman, Morten Mattrup Smedskjær
- Materials Science
- 15 March 2017
Topological controls on the dissolution kinetics of glassy aluminosilicates
- Tandré Oey, Aditya Kumar, G. Sant
- Materials Science
- 1 December 2017
Fly ash which encompasses a mixture of glassy and crystalline aluminosilicates is an abundant supplementary cementitious material (SCM), valuable for replacing ordinary portland cement (OPC) in the…
Deciphering the atomic genome of glasses by topological constraint theory and molecular dynamics: A review
- M. Bauchy
- Materials ScienceComputational materials science
- 1 March 2019
Nanoscale Structure of Cement: Viewpoint of Rigidity Theory
- M. Bauchy, M. J. A. Qomi, C. Bichara, F. Ulm, R. Pellenq
- Materials Science
- 2 June 2014
Rigidity theory is a powerful tool to predict the properties of glasses with respect to composition. By reducing such molecular networks to simple mechanical trusses, topological constraint theory…
Unique effects of thermal and pressure histories on glass hardness: Structural and topological origin.
- M. Smedskjaer, M. Bauchy, J. Mauro, S. Rzoska, M. Boćkowski
- Materials ScienceJournal of Chemical Physics
- 28 October 2015
This work shows that glasses of identical composition produced through thermal annealing and through quenching from elevated pressure can result in samples with identical density and mean interatomic distances, yet different bond angle distributions, medium-range structures, and, thus, macroscopic properties.
Effects of Thermal and Pressure Histories on the Chemical Strengthening of Sodium Aluminosilicate Glass
- M. N. Svenson, Lynn M. Thirion, M. Smedskjaer
- Materials ScienceFrontiers in Materials
- 16 March 2016
Glasses can be chemically strengthened through the ion exchange process, wherein smaller ions in the glass (e.g., Na+) are replaced by larger ions from a salt bath (e.g., K+). This develops a…
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