Ravichandar Babarao1 2

1, RMIT University, Melbourne, Victoria, Australia
2, CSIRO, Melbourne, Victoria, Australia

Metal-organic frameworks (MOFs) have emerged as a special class of hybrid nanoporous materials. The variation of metal oxides and the vast choice of controllable organic linkers allow the pore size, volume and functionality of MOFs to be tailored in a rational manner for designable architectures. MOFs thus provide a wealth of opportunities for engineering new functional materials and are considered as versatile candidates for storage, separation, sensing, catalysis, drug delivery, and other important applications. With ever-growing computational resources and advance in mathematical techniques, molecular simulations have become an indispensable tool for materials characterization, screening, and design. At a molecular level, simulations can provide microscopic insights from the bottom-up and establish structure-function relationships. An overview is presented here on how molecular modeling can a powerful tool in the intelligent design of new smart porous materials for CO2 capture and hydrocarbon separation.

A. Sharma, A. Malani, and R. Babarao, Journal of Physics D: Applied Physics, 2017, 50, 46.
R. Huang, M. R. Hill, R. Babarao, N.V. Medhekar, Journal of Physical Chemistry C, 120, 16658 - 16667, 2016.
R. Babarao, M. R. Martinez, M. R. Hill, A.W. Thornton, Journal of Physical Chemistry C, 2016, 120, 13013 – 13023.
S. Mukherjee, B. Manna, A. V. Desai, Y. Yin, R. Krishna, R. Babarao, and S. K. Ghosh, Chem. Commu., 2016, 52, 8215 – 8218 (Highlighted as Back Cover).
A.W. Thornton, R. Babarao, A. Jain, F. Trousselet, and F- X. Coudert, Dalton Trans., 2016, 45, 4352 – 4359, 2016.
W. Liang, R. Babarao, M, Michael and D. D’Alessandro, Chemical Communication, 2015, 51 (56), 11286-11289.