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Journal Articles Cement and Concrete Research Year : 2017

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

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Ratan Mishra
  • Function : Author
Aslam Kunhi Mohamed
  • Function : Author
David Geissbühler
  • Function : Author
Hegoi Manzano
  • Function : Author
Tariq Jamil
  • Function : Author
Rouzbeh Shahsavari
  • Function : Author
Sandra Galmarini
  • Function : Author
Lei Tao
  • Function : Author
Hendrik Heinz
  • Function : Author
Adri C.T. van Duin
  • Function : Author
Stephen C. Parker
  • Function : Author

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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Dates and versions

in2p3-01633100 , version 1 (09-10-2018)

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Ratan Mishra, Aslam Kunhi Mohamed, David Geissbühler, Hegoi Manzano, Tariq Jamil, et al.. cemff : A force field database for cementitious materials including validations, applications and opportunities. Cement and Concrete Research, 2017, 102, pp.68 - 89. ⟨10.1016/j.cemconres.2017.09.003⟩. ⟨in2p3-01633100⟩
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