Methodology of Nanomodified Binder Examination: Experimental and Numerical <i>Ab Initio</i> Studies

Abstract

Feasibility of the sulfur-based construction materials is caused by properties, availability and low cost of sulfur. There exist numerous ways to improve the operational properties, including the ways that are based on nanotechnology, and ab initio (quantum chemistry) studies. Unfortunately, both application and verification of numerical simulation within the same research are quite complex. In the present case study we present typical scheme of survey involving both experimental and numerical studies. As a test subject we have selected orthorhombic sulfur crystals grown from the solution in toluene. It was clearly shown that good correspondence between experimental and numerical results can be achieved for offered methodology; Raman shifts for isolated S8 molecule mostly correspond to the shifts of sulfur crystal. Computed frequencies for all primary modes are close to the experimental data. Similar correspondences can serve as proofs of conformity between unknown molecular structures in nanomodified sulfur-based material and selected structural models