The properties of boron nitride-based nanomaterials that are studied on the purpose of acid gas capture were studied by a theoretically approach via both quantum chemistry and classical molecular dynamics methods. Three gases, CO2, H2S…
Dear Colleagues, Deep eutectic solvents (DES), being cost-effective solvents, have attracted increasing attention in both academia and industry in recent years. Bringing together mixtures of hydrogen-bond donor(s) and hydrogen-bond acceptor(s), DESs are formed and such…
In this work (just accepted in Microporous Mesoporous Materials, we report synthesis, characterization and application of amine and amide type covalent organic frameworks as CO2 adsorbent materials at various isotherms and wide pressure conditions. Furthermore,…
The binary mixtures formed by choline chloride + lactic acid deep eutectic solvent and methanol were studied in the full composition range as a function of temperature. Thermophysical properties were measured and combined with the derived excess…
The solvation of lidocaine in two selected deep eutectic solvents is studied using density functional theory and molecular dynamics methods. The intermolecular forces between lidocaine and the involved molecules are analysed in terms of van…
Entire list of publications and their details can be accessed from Google Scholar and Scopus.
The interaction of 1-ethyl-3-methylimidazolium dicyanamide ionic liquid with graphene was studied using computational chemistry methods with quantum chemistry and classical dynamics approaches. The adsorption of this ionic liquid at the graphene surface, the structure at…
A theoretical study using quantum chemistry and molecular dynamics methods is reported on the properties of deep eutectic solvent prepared by tetrabutylammonium bromide and formic acid regarding to oil desulfurization. The objective of the work…
Natural deep eutectic solvent (NADES) produced herein this work by mixing betaine and alanine with lactic acid and malic acid with 1:1 M mixing ratios. Thermophysical properties including water content, thermal stability, density and gas…
DFT study highlights the impact of benzimidazole-linked polymer structure design and explain the molecular and electronic structure, investigate the interaction sites and elucidate the experimental results on carbon dioxide and nitrogen sorption on these porous…