UCL Department of Chemical Engineering


Anh Thi Van Phan

I was a chemical engineering graduate student within the School of Chemical, Biological and Materials Engineering at the University of Oklahoma, advised by Prof. Alberto Striolo from January 2011 to September 2013. My collaborating advisor is Prof. David R. Cole from the School of Earth Sciences at the Ohio State University. After only 4 semesters as a Ph.D. candidate, I have achieved some important results.
Firstly, I have employed molecular dynamics (MD) simulations to study the structural and dynamical properties of interfacial water on a variety of metal oxide surfaces. My results were published in the Journal of Physical Chemistry C with the title “Molecular Structure and Dynamics in Thin Water Films at Metal Oxide Surfaces: Magnesium, Aluminum, and Silicon Oxide Surfaces”. This manuscript was also highlighted in the journal cover issued on July 26th, 2012.

I also contributed to employ the experimental atomic force microscope to verify my predictions. This manuscript was published in the Journal of Physical Chemistry C with the title “Hydration Structure at the alpha-Al2O3 (0001) Surface: Insights from Experimental Atomic Force Spectroscopic Data and Atomistic Molecular Dynamics Simulations”. Secondly, I have investigated liquid ethanol on two alumina surfaces. This study has submitted to the Journal of Physical Chemistry B with the title “Liquid Ethanol Simulated on Crystalline Alpha Alumina”.

Thirdly, I am studying methane – water mixtures confined in nanoporous materials. This work will help us quantify the fundamental hydrocarbon – rock interactions, which will allow us to further explore and exploit shale gas, and could help rationalize geochemical processes at Earth’s subsurface.
Since September 2013, I have joined Department of Chemical Engineering, University College London and continue PhD program to achieve Doctorate degree.

Research project

Title: Hydrocarbon – Water Mixtures at Mineral Surfaces and in Nanopores

Water and aqueous mixtures are ubiquitous. Recently, high-pressure water is used to stimulate sub-surface formations in the practice of hydraulic fracturing. During this process, and during the subsequent oil/gas production stage, water comes in contact with hydrocarbons. Understanding the fundamental behavior of water / volatile hydrocarbon – rock interactions could play a significant role in the exploration and exploitation of shale gas and could help rationalize the geochemical processes at Earth’s subsurface.

Potential benefits include secure future energy resources, and limit environmental impacts. Our objective is to obtain nanoscale understanding of the sorptivity, structure and dynamics of simple and complex hydrocarbon fluids at mineral surfaces or within nanoporous matrices over wide temperature, pressure, and composition ranges. We will employ primarily the technique of atomistic molecular dynamics simulations. The results will be critically compared against experimental data obtained by our collaborators, including Prof. David Cole of the Ohio State University. The project will start from a detailed investigation of methane-water mixtures confined within rocks typically found in sub-surface formations. Additional studies will include water-ethanol mixtures, which could have technological relevance in the area of alcohol dehydration


BSc (Eng) in Chemical Engineering, Ho Chi Minh City University of Technology, Vietnam, 2005
PhD(Eng) in Chemical Engineering, University of Oklahoma, United States of America, 2011