Thu Ngoc Le

Ms. Thu Le received her BSc in Chemical Engineering from University of Arkansas at Fayetteville, AR, USA in 2009. From 2010-2012, she worked as a Model and Simulation Technician at the Research and Development Centre for Petroleum Processing, Ho Chi Minh City, Vietnam. She started her PhD program with Professor Alberto Striolo at University of Oklahoma in 2012. In 2013, she transferred to UCL together with the Professor Alberto’s group.

Research project

Title: CO2-hydrocarbon mixtures in silica slit pores: relation between structure and dynamics

Equilibrium molecular dynamics simulations were conducted for pure hydrocarbons and their mixtures with carbon dioxide confined in nano slit-shaped pores carved out of cristobalite silica. A range of thermodynamic conditions was explored, including temperatures ranging from sub-critical to super-critical, and various densities. Preferential adsorption of carbon dioxide near the –OH groups on the surface was observed. Analysis of the simulation results suggests that the preferential CO2 adsorption to the pore walls weakens the adsorption of n-butane, lowers the activation energy for n-butane diffusivity, and consequently enhances n-butane mobility. The results could be useful for designing separation devices and also for better understanding the behavior of fluids in sub-surface environments.

Education

BSc in Chemical Engineering, University of Arkansas, USA, 2009