cemff

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

Ratan K. Mishra, Aslam Kunhi Mohamed, David Geissbühler, Hegoi Manzano, Tariq Jamil, Rouzbeh Shahsavari, Andrey G. Kalinichev, Sandra Galmarini, Lei Tao, Hendrik Heinz, Roland Pellenq, Adri Van Duin, Stephen C. Parker, Robert J. Flatt, Paul Bowen

Research output: Contribution to journalReview article

32 Citations (Scopus)

Abstract

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 ab-initio 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.

Original languageEnglish (US)
Pages (from-to)68-89
Number of pages22
JournalCement and Concrete Research
Volume102
DOIs
StatePublished - Dec 1 2017

Fingerprint

Parameterization
Silicates
Density functional theory
Minerals
Experiments
tobermorite
tricalcium silicate

All Science Journal Classification (ASJC) codes

  • Building and Construction
  • Materials Science(all)

Cite this

Mishra, R. K., Mohamed, A. K., Geissbühler, D., Manzano, H., Jamil, T., Shahsavari, R., ... Bowen, P. (2017). cemff: A force field database for cementitious materials including validations, applications and opportunities. Cement and Concrete Research, 102, 68-89. https://doi.org/10.1016/j.cemconres.2017.09.003
Mishra, Ratan K. ; Mohamed, Aslam Kunhi ; Geissbühler, David ; Manzano, Hegoi ; Jamil, Tariq ; Shahsavari, Rouzbeh ; Kalinichev, Andrey G. ; Galmarini, Sandra ; Tao, Lei ; Heinz, Hendrik ; Pellenq, Roland ; Van Duin, Adri ; Parker, Stephen C. ; Flatt, Robert J. ; Bowen, Paul. / cemff : A force field database for cementitious materials including validations, applications and opportunities. In: Cement and Concrete Research. 2017 ; Vol. 102. pp. 68-89.
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abstract = "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 ab-initio 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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Mishra, RK, Mohamed, AK, Geissbühler, D, Manzano, H, Jamil, T, Shahsavari, R, Kalinichev, AG, Galmarini, S, Tao, L, Heinz, H, Pellenq, R, Van Duin, A, Parker, SC, Flatt, RJ & Bowen, P 2017, 'cemff: A force field database for cementitious materials including validations, applications and opportunities', Cement and Concrete Research, vol. 102, pp. 68-89. https://doi.org/10.1016/j.cemconres.2017.09.003

cemff : A force field database for cementitious materials including validations, applications and opportunities. / Mishra, Ratan K.; Mohamed, Aslam Kunhi; Geissbühler, David; Manzano, Hegoi; Jamil, Tariq; Shahsavari, Rouzbeh; Kalinichev, Andrey G.; Galmarini, Sandra; Tao, Lei; Heinz, Hendrik; Pellenq, Roland; Van Duin, Adri; Parker, Stephen C.; Flatt, Robert J.; Bowen, Paul.

In: Cement and Concrete Research, Vol. 102, 01.12.2017, p. 68-89.

Research output: Contribution to journalReview article

TY - JOUR

T1 - cemff

T2 - A force field database for cementitious materials including validations, applications and opportunities

AU - Mishra, Ratan K.

AU - Mohamed, Aslam Kunhi

AU - Geissbühler, David

AU - Manzano, Hegoi

AU - Jamil, Tariq

AU - Shahsavari, Rouzbeh

AU - Kalinichev, Andrey G.

AU - Galmarini, Sandra

AU - Tao, Lei

AU - Heinz, Hendrik

AU - Pellenq, Roland

AU - Van Duin, Adri

AU - Parker, Stephen C.

AU - Flatt, Robert J.

AU - Bowen, Paul

PY - 2017/12/1

Y1 - 2017/12/1

N2 - 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 ab-initio 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.

AB - 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 ab-initio 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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U2 - 10.1016/j.cemconres.2017.09.003

DO - 10.1016/j.cemconres.2017.09.003

M3 - Review article

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SP - 68

EP - 89

JO - Cement and Concrete Research

JF - Cement and Concrete Research

SN - 0008-8846

ER -