Rice University

Events at Rice

Thesis Defense

Graduate and Postdoctoral Studies
Chemical and Biomolecular Engineering

Speaker: Le Wang
Doctoral Candidate

Thermodynamic Modeling and Molecular Simulation of Amphiphilic Systems

Tuesday, February 14, 2017
10:00 AM  to 12:00 PM

B237  Abercrombie Engineering Laboratory


Interfacial phenomena are of vital importance to industrial and commercial applications from enhanced oil recovery to personal care products. Unlike the efforts made in understanding the fluid properties in bulk region, knowledge regarding the modeling and prediction of phase behavior and interfacial properties of amphiphilic systems is incomplete. The goal of this thesis is to understand the phase behavior and interfacial phenomena of such systems using molecular simulation and statistical mechanics based theory. In particular, we have studied fundamental aspects related to enhanced oil recovery, i.e. interfacial tension, micelle formation, middle-phase microemulsion, foam stability and wettability alteration of reservoir rock matrix. In this thesis, the interfacial Statistical Associating Fluid Theory that relies on fundamental measure theory, mean field treatment of van der Waals interaction, and Wertheim's thermodynamic perturbation theory along with molecular dynamics simulation have been used to study the molecular structure and interfacial properties of surfactant containing systems. Key contributions of this thesis include: 1. An approach that predicts the formation of middle-phase microemulsion of surfactant/oil/water systems has been present. 2. The iSAFT approach has been extended to model surfactant micelle formation. Complete interfacial tension isotherm can be predicted. The effects of surfactant architecture have been studied. 3. The role of lauryl betaine as a foam booster was investigated. Insight was gained on the interaction between lauryl betaine and alpha olefin sulfonate. 4. The adsorption of deprotonated naphthenic acid on Calcite surface was studied, which is important in understanding the wettability alteration of carbonate reservoirs.

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