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Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach
 
 
Article
Peer-Review Record

Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approach

Materials 2022, 15(4), 1442; https://doi.org/10.3390/ma15041442
by Mohammadreza Izadifar 1,*, Neven Ukrainczyk 1,*, Khondakar Mohammad Salah Uddin 2, Bernhard Middendorf 2 and Eduardus Koenders 1
Reviewer 1: Anonymous
Reviewer 2: Anonymous
Materials 2022, 15(4), 1442; https://doi.org/10.3390/ma15041442
Submission received: 11 January 2022 / Revised: 10 February 2022 / Accepted: 11 February 2022 / Published: 15 February 2022
(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

Round 1

Reviewer 1 Report

The study is conducted to explore an elementary physical/chemical bridging model for the initial dissolution of portlandite hexagonal crystals. The paper can be accepted after the minor modification.

 

The abstract is too long, which should be concentrated.

 

The convergence criterion of energy for each atom in the DFT simulation should be present.

 

The MATLAB code to implement the Atomistic Kinetic Monte Carlo method can be introduced in detail.

 

The following works about DFT and MD simulations can be cited if could: Adv. Funct. Mater. 2022, 2110846; Nanomaterials 2021, 11, 2236; Phys. Chem. Chem. Phys., 2021, 23, 24915.

Author Response

Please see the attachment

Author Response File: Author Response.pdf

Reviewer 2 Report

See atached pdf file.

Comments for author File: Comments.pdf

Author Response

Please see the attachment

Author Response File: Author Response.pdf

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