Efficient and safe production of hydrocarbon energy resources critically depend on knowledge of molecular structures in the bulk, fluid-fluid and fluid-solid interfaces. There is need for higher levels of environmental stewardship from hydrocarbon energy resources. Knowledge of molecular structures can facilitate stewardship of the environment.

 

 

 

 

 

 

 

 

 

 

The study of the structure in the bulk and at the interface is made by molecular dynamics simulations. We also advance molecular thermodynamics to study molecular structure in the bulk and at the interface.

 

 

 

Natural gas (the premium fuel of the 21^st century) production from shale can be mainly studied by molecular modeling. We have recently studied the thermodynamics of hydrocarbon in shale nanopores by density functional theory (DFT), Monte Carlo simulations, and molecular dynamics simulations.

 

 

Shale is comprised of both organic and inorganic molecules. This duality results in wetting state duality. We study flow in shale nanopores when expressions from continuum do not provide a proper description. Even adsorbed molecules in the wall contribute to flow.

Change in the salt content of injected water may significantly affect hydrocarbon production. The understanding molecular structure in the bulk phase, fluid-fluid interface and rock-fluid interface, and expansion of water thin liquid films are key mechanisms of optimum and efficient oil recovery.

Formation of emulsions and micelles is often observed in petroleum fluids and in the aqueous phase. Use of functional molecules to change these molecular structures can have significant effect on oil and gas production, and our stewardship of the environment.

 

We use a variety of experimental energy and fuels techniques, molecular thermodynamic modeling, and molecular simulations to study molecule structure in bulk and at the interfaces in petroleum systems. Our new GPU machine is a valuable resource with molecular dynamics simulations.