Nanoscience and Nanotechnology Commons^™

Computational Material Modeling For Mechanical Properties Prediction And A Methodology For Mie Gruneisen Equation Of State Characterization Via Molecular/Nano Scale Cementitious Material Constituents, Ahmed Mohamed

Dissertations

Cementitious materials have complex hierarchical structures with random features that range from nanometer (nm) to millimeter (mm) scale. Processes occurring at the nanometer scale affect the performance at larger length scales. The present work employs molecular dynamics (MD) simulations as the computational modeling methodology to predict mechanical properties for both hydrated and unhydrated cementitious materials at the molecular/nano scale level. A detailed study on the effect of increasing MD simulation cell size, dynamics time duration on the predicted mechanical properties was performed. Further studies focused on understanding the effect of higher thermodynamic pressure states on predicted …