日期：2018-07-24 点击量： 568次
Current research: He is currently investigating the gas sorption/separation properties of Metal-Organic Frameworks (MOFs), including membranes, using classical molecular dynamics (MD), grand canonical Monte Carlo (GCMC) simulation techniques and Density Functional Theory (DFT) approaches. he is working in close collaboration with experimentalists and he is successfully modelling the gas (CO2, CH4, H2O, H2, N2) sorption/separation properties of porous materials, performing force fields development, doing binding site searches for different gases and revealing interaction energies. Another important part of his work is guiding the experiment: performing a prediction of MOFs crystal structures and their properties before the actual experiment starts.
Research interests: Gas sorption/separation properties of MOFs, membranes and carbon nanostructures using multi-scale approaches: grand-canonical Monte Carlo simulations, classical molecular dynamics, DFT, MP2. Force fields development. Computational screening of MOFs and guiding the experiment. Electronic structure calculations. Simulation of fullerene packing mechanism in nanotubes. Investigation of novel forms of carbon.
Google Citations: https://scholar.google.com/citations?user=T4GQahMAAAAJ