Molecular Structure in Hydrocarbons, Water/Brine, and Rock Substrates in Bulk and at Interfaces

Time: Wednesday, September 20, 2017 - 10:30am - 11:30am
Type: Seminar Series
Presenter: Abbas Firoozabadi, Reservoir Engineering Research Institute
Room/Office: Becton 035
Becton Seminar Room
15 Prospect Street
New Haven, CT 06511
United States

Department of Chemical & Environmental Engineering Seminar Series

Abbas Firoozabadi
Reservoir Engineering Research Institute

Molecular Structure in Hydrocarbons, Water/Brine, and Rock Substrates in Bulk and at Interfaces

Knowledge of molecular structure in bulk and at interfaces helps with efficient hydrocarbon energy production and stewardship of the environment. Natural gas, which is perhaps the premium fuel of the twenty first century can be produced from shale formations. There are many complexities in gas production from shale. There is no known method to measure the quantity of adsorbed gas when a shale rock is exposed to high pressure fluids. The water in deep subsurface formations contains large quantities of salts. When functional molecules are added to water to change properties, salt affects the solubility through different structures. Sometimes knowledge of, mechanisms due to different effects become vague. Production of hydrocarbons from deep water has complexities and risks and environmental effects which can be addresses by use of small quantities of functional molecules. Molecular engineering can alleviate many transport problems.

This presentation will cover three examples from our recent work. We will first discuss sorption in shale media and demonstrate that the integration of measurements and molecular modeling should be combined to determine adsorption. Next we will discuss hydrophobicity and the effect of NaCl salt in methane hydrates. The effect on functional molecules both in the bulk and on the surface will be covered. The third topic relates to interfacial charge in water-normal alkanes to shed light on measured zeta potentials and the effect of pH on interfacial tension. We will use measurements and molecular dynamics simulations including steered molecular simulations and umbrella sampling to gain insight into various mechanisms and processes.

Becton Seminar Room
MC 035 
15 Prospect Street
New Haven, CT
10:30 a.m.