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research article

Molecular dynamic simulations of cementitious systems using a newly developed force field suite ERICA FF

Valavi, Masood  
•
Casar, Ziga  
•
Mohamed, Aslam Kunhi
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April 1, 2022
Cement and Concrete Research

A force field suite, ERICA FF has been developed for the simulation of cementitious systems. It has been validated for structural, energetic and mechanical properties. It covers the species Ca, OH, sulfate, water, Si, Al, Na, K and Cl. We have simulated structural properties of 19 cementitious systems. Results show that all errors are acceptable with less than 6% on length parameters and 5 degrees on angles. Furthermore, we have validated the suite with the simulation of 16 reaction enthalpies, again with reliable results. Also, hydration enthalpies of ions of interest for transport properties using the flexible SPC/Fw water model have been evaluated. Good correspondence between experiment and simulation, for the mechanical properties of several systems were found; namely, lime, portlandite, quartz, tricalcium silicate, and to bermorite. The results obtained show that the ERICA FF suite demonstrates a very good all-round performance for simulation of cementitious systems.

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Type
research article
DOI
10.1016/j.cemconres.2022.106712
Web of Science ID

WOS:000831018000001

Author(s)
Valavi, Masood  
Casar, Ziga  
Mohamed, Aslam Kunhi
Bowen, Paul  
Galmarini, Sandra
Date Issued

2022-04-01

Publisher

Pergamon-Elsevier Science Ltd

Published in
Cement and Concrete Research
Volume

154

Article Number

106712

Subjects

Construction & Building Technology

•

Materials Science, Multidisciplinary

•

Construction & Building Technology

•

Materials Science

•

cement force field

•

molecular simulation

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force field (ff)

•

cementitious systems

•

molecular dynamics

•

x-ray-diffraction

•

c-s-h

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elastic properties

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crystal-structure

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atomistic simulations

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surface-structure

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ion solvation

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water

•

model

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portlandite

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

Available on Infoscience
August 15, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/190016
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