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 C.T. van Duin, Stephen C. Parker, Robert J. Flatt, Paul Bowen

Research output: Contribution to journalReview article

60 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
Pages (from-to)68-89
Number of pages22
JournalCement and Concrete Research
Volume102
Early online date6 Oct 2017
DOIs
Publication statusPublished - 1 Dec 2017

Keywords

  • Cement force field database (cemff)
  • Force field (FF)
  • Molecular simulation
  • Nanoscale mechanisms
  • Parameterizations

ASJC Scopus subject areas

  • Building and Construction
  • Materials Science(all)

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