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Updated: Aug 25, 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 β-C2S Cement Clinker: Part 2 Atomistic Kinetic Monte Carlo (KMC) Upscaling Approach

Mohammadreza Izadifar1, Neven Ukrainczyk1, Khondakar Mohammad Salah Uddin2

  • 1Institute of Construction and Building Materials, Technical University of Darmstadt, Franziska-Braun-Str. 3, 64287 Darmstadt, Germany.

Materials (Basel, Switzerland)
|October 14, 2022
PubMed
Summary

Belite cements offer eco-friendly alternatives to Portland cement. This study uses atomistic simulations and kinetic Monte Carlo upscaling to reveal belite

Keywords:
atomistic kinetic Monte Carlobelite cement clinkercement dissolutioncrystal defectsdissolution rateperiodic boundary conditions (PBC)upscaling approach

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