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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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Duin, Adri C. T. Van
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (6/6 displayed)
- 2023Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamicscitations
- 2022Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applicationscitations
- 2022What Happens at Surfaces and Grain Boundaries of Halide Perovskitescitations
- 2021Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3citations
- 2020Comparing hydrothermal sintering and cold sintering process: Mechanisms, microstructure, kinetics and chemistrycitations
- 2017cemffcitations
Places of action
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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>