The intention of the current study is to investigate structure, ion transport and reactivity of various forms of the cobalt pentlandite, Co9S8, at different temperatures using atomistic simulation methods with the support ...

Transition metal nanoclusters have attracted a significant attention in both theoretical and experimental studies due to their unique properties such as structural, electronic and magnetic. These properties are distinct, ...

In this work, we are studying the properties of CaS and CaO structures in both atomistic simulation and Density Functional Theory. Defects formation (vacancies, impurity and interstitial) will be mechanism studied by using ...

Molecular dynamics simulations have been carried out in order to examine the mechanism of diffusion of molecules in amorphous polymer matrix. PDMS model was folded in to a periodic cell, generated by rotational isomeric ...

Cellulose is regarded as the most abundant polymer in nature and the first on which X-ray investigations had been performed, a year after the discovery of diffraction of X-rays on crystalline materials in 1912. It is one ...

The structural and energetic properties of the Ti-Al and Pt-Ti alloys have been carried out using first-principles total energy calculation of the density functional theory. We found a good correlation between VASP and ...

This thesis explores the important issues associated with the insertion of Mg2+ and Li+ into the solid materials: molybdenum sulphide and titanium disulphide. This process, which is also known as intercalation, is driven ...