Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach

Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach

The current contribution proposes a multi-scale bridging modeling approach for the dissolution of crystals to connect the atomistic scale to the (sub-) micro-scale. This is demonstrated in the example of dissolution of portlandite, as a relatively simple benchmarking example for cementitious materia...

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Bibliographic Details
Main Authors: Khondakar Mohammad Salah Uddin, Mohammadreza Izadifar, Neven Ukrainczyk, Eduardus Koenders, Bernhard Middendorf
Format: Article
Language:English
Published: MDPI AG 2022-02-01
Series:Materials
Subjects:
cement hydration
dissolution of portlandite
free energy surfaces
surface properties
molecular dynamics simulation
reactive force field
Online Access:https://www.mdpi.com/1996-1944/15/4/1404

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https://www.mdpi.com/1996-1944/15/4/1404

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