Accession Number : ADA616845


Title :   Molecular Dynamics Modeling of Hydrated Calcium-Silicate-Hydrate (CSH) Cement Molecular Structure


Descriptive Note : Manuscript


Corporate Author : NORTH CAROLINA AGRICULTURAL AND TECHNICAL STATE UNIV GREENSBORO


Personal Author(s) : Mohamed, A ; Mohan, R ; Rivas, J ; Rajendran, A ; Hodo, W ; Flurchick, K ; Kelkar, A


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a616845.pdf


Report Date : 30 Aug 2014


Pagination or Media Count : 13


Abstract : Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. A detailed study on effect of increasing MD simulation cell size shows good convergence. MD experiments were conducted to study predicted mechanical properties of CSH Jennite at higher thermodynamic pressure state conditions. Static higher thermodynamic pressure state was followed by MD analysis of increasing dynamic pressure states over very short time periods to emulate shock wave propagation at the molecular scale. The associated equation of state curve (EOS) for pressure specific volume under isothermal conditions is presented and discussed.


Descriptors :   *MOLECULAR DYNAMICS , *MOLECULAR STRUCTURE , CONVERGENCE , EQUATIONS OF STATE , ISOTHERMS , MECHANICAL PROPERTIES , SHOCK WAVES , THERMODYNAMIC PROPERTIES


Subject Categories : Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE