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  4. cemff: A force field database for cementitious materials including validations, applications and opportunities
 
research article

cemff: A force field database for cementitious materials including validations, applications and opportunities

Mishra, Ratan K.
•
Mohamed, Aslam Kunhi
•
Geissbuhler, David
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2017
Cement and Concrete Research

This paper reviews atomistic force field parameterizations for molecular simulations of cementitious minerals, such as tricalcium silicate (C3S), 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 abinitio 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.

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Type
research article
DOI
10.1016/j.cemconres.2017.09.003
Web of Science ID

WOS:000413882200007

Author(s)
Mishra, Ratan K.
Mohamed, Aslam Kunhi
Geissbuhler, David
Manzano, Hegoi
Jamil, Tariq
Shahsavari, Rouzbeh
Kalinichev, Andrey G.
Galmarini, Sandra  
Tao, Lei
Heinz, Hendrik
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Date Issued

2017

Publisher

Pergamon-Elsevier Science Ltd

Published in
Cement and Concrete Research
Volume

102

Start page

68

End page

89

Subjects

Cement force field database (cemff)

•

Force field (FF)

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Parameterization

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Molecular simulation

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Nanoscale mechanisms

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LTP  
Available on Infoscience
December 4, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/142538
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