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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Bowen, Paul
University of Birmingham
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (19/19 displayed)
- 2023Thermomechanical Responses of Microcracks in a Honeycomb Particulate Filter
- 2020Spark plasma sintering of ceramics: from modeling to practicecitations
- 2019Mesoscopic quantitative chemical analyses using STEM-EDX in current and next generation polycrystalline Ni-based superalloyscitations
- 2018On the effect of Nb on the microstructure and properties of next generation polycrystalline powder metallurgy Ni-based superalloyscitations
- 2017cemffcitations
- 2017Comparison of apparent activation energies for densification of alumina powders by pulsed electric current sintering (spark plasma sintering) and conventional sintering-toward applications for transparent polycrystalline aluminacitations
- 2017cemff : A force field database for cementitious materials including validations, applications and opportunitiescitations
- 2017cemff: a force field database for cementitious materials including validations, applications and opportunitiescitations
- 2016Atomistic simulations of silicate species interaction with portlandite surfacescitations
- 2015The role of oxidation damage in fatigue crack initiation of an advanced Ni-based superalloycitations
- 2015How colloid-colloid interactions and hydrodynamic effects influence the percolation threshold: A simulation study in alumina suspensionscitations
- 2015Effect of prior oxidation on high cycle fatigue performance of RR1000 and role of oxidation in fatigue crack initiationcitations
- 2015Surface 3D micro free forms: multifunctional microstructured mesoporous α-alumina by in situ slip casting using excimer laser ablated polycarbonate moldscitations
- 2011BARIUM TITANATE PROPERTIES ENHANCED BY ATTRITION MILLING
- 2011INFLUENCE OF ATTRITION MILLING ON BARIUM TITANATE PROPERTIES
- 2008Characterization of Barium Titanate powders Prepared by polymeric Precursors Method
- 2008Influence of lanthanum doping on properties of BaTiO3 prepared from organometallic complex
- 2007Improved superplasticisers for high performance concrete: the SUPERPLAST project
- 2007Impact of small amounts of swelling clays on the physical properties of debris-flow-like granular materials. Implications for the study of alpine debris flowcitations
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article
cemff
Abstract
<p>This paper reviews atomistic force field parameterizations for molecular simulations of cementitious minerals, such as tricalcium silicate (C<sub>3</sub>S), portlandite (CH), tobermorites (model C-S-H). Computational techniques applied to these materials include classical molecular simulations, density functional theory and energy minimization. Such simulations hold promise to capture the nanoscale mechanisms operating in cementitious materials and guide in performance optimization. Many force fields have been developed, such as Born–Mayer–Huggins, InterfaceFF (IFF), ClayFF, CSH-FF, CementFF, GULP, ReaxFF, and UFF. The benefits and limitations of these approaches are discussed and a database is introduced, accessible via a web-link (http://cemff.epfl.ch). The database provides information on the different force fields, energy expressions, and model validations using systematic comparisons of computed data with benchmarks from experiment and from ab-initio calculations. The cemff database aims at helping researchers to evaluate and choose suitable potentials for specific systems. New force fields can be added to the database.</p>