Nano mechanical properties on the mineralogical array of calcium silicate hydrates and calcium hydroxide through molecular dynamics-CSIR-SERC

摘要

Molecular dynamics studies towards assessing the bulk properties of the mineralogical array of cement hydrates such as calcium silicate hydrates (C-S-H) and calcium hydroxide (CH) have been conducted. In the case of C-S-H, closely related structures of minerals such as Tobermorite (9, 11, 14) angstrom and Jennite are taken for MD simulations, as they have similarities with C-S-H in terms of its mineralogical array. COMPASS force field with appropriate set parameters such as cut-off distances, micro-canonical ensembles was employed for the smooth running of simulations. Different supercells for the mineral systems were created and studied further. Results show the calculated mechanical properties of cement hydrates, which form an important input for developing computational model for cement hydrate systems for assessing the physico-chemical and mechanical characteristics.