| Advances in computational chemistry and high performance computing have provided scientists and engineers opportunities for applications in the areas of material sciences, biotechnology, and chemical technology. In this work, we investigate complex systems involving: (i) adsorption of hydrogen bonding mixtures (water-methanol) in hydrophobic (graphite and aluminosilicate) and hydrophilic (activated carbon) micropores by the grand canonical ensemble Monte Carlo simulation (GCMG) technique in connection with separation and environmental remediation, (ii) phase behavior of mixed self-assembled monolayers (SAMs) of alkanethiols (HS(CH 2)8CH3 + HS( CH2)9CH3 or HS(CH2)8CH 3 + HS(CH2)10 CH3) on Au(111) surface by the configurational-bias GCMG (CB-GCMC) method as a platform for studies of biocompatible materials and biosensors, and (iii) formation and stability of inorganic crystals of lead pyromorphites substituted by Cd and Zn using ab initio quantum chemical method in regards to environmental safety. The results indicate different adsorption behaviors of water-methanol mixtures on hydrophobic and hydrophilic surfaces, preferential adsorption of long chains for mixed SAMs, and unstable nature of the substituted pyromorphites. A fundamental understanding of molecular interactions at interfaces and structure-property relationship will enable one to rationally design materials for engineering applications. |
