Multi-scale modeling of the elastic properties of hydrated cement paste with consideration of adhesion between phases. Reactive molecular dynamics simulations and homogenization

Alam, Syed Yasir, Bernard, Fabrice, Grondin, Frédéric, Hoeun, Sela, Kamali-bernard, Siham (2023). "Multi-scale modeling of the elastic properties of hydrated cement paste with consideration of adhesion between phases. Reactive molecular dynamics simulations and homogenization." In Proceedings of FraMCoS 11, Bangalore, India.

Alam, Syed Yasir, Bernard, Fabrice, Grondin, Frédéric, Hoeun, Sela, Kamali-bernard, Siham. "Multi-scale modeling of the elastic properties of hydrated cement paste with consideration of adhesion between phases. Reactive molecular dynamics simulations and homogenization." Paper presented at FraMCoS 11, Bangalore, India, 2023.

Alam, Syed Yasir, Bernard, Fabrice, Grondin, Frédéric, Hoeun, Sela, Kamali-bernard, Siham, "Multi-scale modeling of the elastic properties of hydrated cement paste with consideration of adhesion between phases. Reactive molecular dynamics simulations and homogenization," in Proc. FraMCoS 11, Bangalore, India, 2023.

@inproceedings{alam2023,
  title     = {Multi-scale modeling of the elastic properties of hydrated cement paste with consideration of adhesion between phases. Reactive molecular dynamics simulations and homogenization},
  author    = {Alam, Syed Yasir, Bernard, Fabrice, Grondin, Frédéric, Hoeun, Sela, Kamali-bernard, Siham},
  year      = {2023},
  booktitle = {Proceedings of FraMCoS 11},
  address   = {Bangalore, India},
}

TY  - CPAPER
TI  - Multi-scale modeling of the elastic properties of hydrated cement paste with consideration of adhesion between phases. Reactive molecular dynamics simulations and homogenization
AU  - Alam, Syed Yasir
AU  - Bernard, Fabrice
AU  - Grondin, Frédéric
AU  - Hoeun, Sela
AU  - Kamali-bernard, Siham
PY  - 2023
T2  - Proceedings of FraMCoS 11
CY  - Bangalore, India
UR  - https://framcos.org/wp-content/uploads/framcos-papers/Multi-scale_modeling_of_the_elastic_properties_of_hydrated_cement_paste_with_con.pdf
AB  - Hydrated cement paste is composed of three main phases (i.e., calcium-silicate-hydrates, portlandite, ettringite) and other hydrated phases. The aim of this study was to investigate the use of reactive molecular dynamics simulations to determine elastic constants of main hydrated cement paste composites taking into account adhesion between phases and using the open source code LAMMPS. Then, homogenization scheme was used to determine Young’s modulus and Poisson’s ratio of simplified hardened cement paste (HCP). Three composites of main hydrated cement paste phases were constructed to calculate the elastic constants, Young’s modulus and Poisson’s ratio. These composites are calcium-silicate-hydrates/calcium-silicate-hydrates, calcium-silicate- hydrates/portlandite and…
ER  -