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Updated: Oct 2, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach

Khondakar Mohammad Salah Uddin1, Mohammadreza Izadifar2, Neven Ukrainczyk2

  • 1Department of Structural Materials and Construction Chemistry, University of Kassel, Mönchebergstraße 7, 34125 Kassel, Germany.

Materials (Basel, Switzerland)
|February 25, 2022
PubMed

Keywords:
cement hydrationdissolution of portlanditefree energy surfacesmetadynamicsmolecular dynamics simulationreactive force fieldsurface properties

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