Atomistic computational modeling of oil-rock interfaces, KFAS grant: PR18-14SC-04

Dr. Junais Habeeb Mokath

Funded By: - Kuwait Foundation for Advancement of Science (KFAS)

Funding Amount: - KD 19650

Year: - 2020

Summary: - Many fascinating physio-chemical and biological processes occur at interfaces. The computational investigation of interfaces has recently witnessed a number of important developments. In particular, the understanding of the interface structure and its dynamics via computer simulations has shown to be an essential tool parallel to experimental efforts. I propose to establish a computational approach to the oil-rock interface problem by employing a combination of quantum mechanical and molecular mechanics simulations. Treating the chemically active part of the system quantum mechanically allows the electronic structure and its changes (e.g. bond breaking and formation in a chemical reaction) to be modeled with reasonable computational resources. The remaining portion of the system is described using molecular mechanics, with the two regions being allowed to interact. The combination of the speed and efficiency of the molecular mechanics force field calculations (for the bulk of the system) with the versatility and precision of the quantum mechanical method (for the important reactive zone) allows the behavior of large systems to be studied in a more realistic manner than this would be possible using either the one or the other approach alone.