A molecular dynamics investigation of hydrostatic compression characteristics of mineral Jennite

This paper focuses on the study of mechanical behavior and deformation of mineral Jennite, under isothermal hydrostatic compression using Molecular Dynamics (MD) modeling. Atomistic structure of mineral Jennite is considered as a choice for representing calcium silicate hydrate (C-S-H), a key constituent in hydrated cement paste. The present work focuses and presents a molecular dynamics simulation approach to ascertain hydrostatic compression characteristics of mineral Jennite. The pressure-specific volume, and specific internal energy-specific volume relationships under isothermal hydrostatic compression conditions were determined. For the pressures ranging from 0.0001 GPa to 5 GPa, computational modeling results indicated that a linear relationship may be sufficient when describing the pressure-specific volume relationship. The results obtained in this study compared well with experimental and theoretical results recently published by other researchers. Additionally, a quadratic function was found to be appropriate to describe the specific energy-specific volume relationship, for the same pressure range used for studying the pressure-specific volume relationship. The pressure-specific volume, and specific internal energy-specific volume relationships reported in this paper are useful for further estimation of pressure-specific volume constitutive Hugoniot of the nanoscale mineral Jennite. Additionally, MD approach discussed and presented in this paper can be applied to understand hydrostatic compression behavior and deformation characteristics of other atomistic structures representing C-S-H. Further, the computational material modeling approach discussed in this paper provides an alternative methodology that can aid in the understanding of the deformation mechanisms and developing constitutive relationships from atomistic structures of materials.