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Development of free energy methods to study wetting behavior with molecular dynamics
(State University of New York at Buffalo, 2018)
This dissertation focuses on developing molecular simulation methods to understand the wetting behavior of fluids. Within our group, we have developed an interface potential based approach for determining the interfacial ...
Interfacial Properties of Carbon Dioxide–Water–Silica from Expanded Ensemble Monte Carlo Simulations
(State University of New York at Buffalo, 2018)
This dissertation demonstrates the use of expanded ensemble Monte Carlo simulations to compute the bulk phase coexistence conditions of CO2–H2O mixtures and the interfacial properties of these mixtures over model silica ...
Holey Graphene Oxide Membranes for Water Desalination
(State University of New York at Buffalo, 2018)
Holey reduced graphene oxide (r-HGO) was investigated for next-generation nanofiltration membranes for water desalination. The GO nanosheets were first etched with hydrogen peroxide to create holes to enhance the water ...
Modeling the Transport of Charges in Transition Metal Oxides using Small Polaron Theory
(State University of New York at Buffalo, 2018)
Charge transport in semiconductor oxides bismuth vanadate (BVO), zirconium oxysulfide (ZOS) and zirconium dioxide (ZrO2) were successfully modeled using small polaron transport theory. We developed the software tool ...
Polymer Nanostructures for Cancer Imaging and Therapy
(State University of New York at Buffalo, 2018)
Polymer nanostructures are promising carriers of diagnostic and/or therapeutic agents for cancer imaging and/or therapy. This dissertation presents five different novel polymer nanostructures, including polymer nanocapsules, ...
Computational Analysis Of Magnetic Droplet Generation And Manipulation In Microfluidic Devices
(State University of New York at Buffalo, 2018)
Droplet based microfluidics involves the generation and manipulation of discrete volume of fluid (droplets or dispersed phase) in an immiscible (continuous) phase. The interest in this technology had grown dramatically as ...
Iron Catalysts Derived from Hybrid-ligand MOF for Oxygen Reduction Reaction
(State University of New York at Buffalo, 2018)
In the past decade, platinum-group-metal (PGM) free catalysts for oxygen reduction reaction are attracted extensive attention due to the high cost of PGM catalysts of proton exchange membrane fuel cells (PEMFCs). In ...
Synthesis of Aqueous-based Mn-catalyst for oxygen reduction reaction
(State University of New York at Buffalo, 2018)
Fuel cell is an integral part in our daily life. Platinum catalyst is known as the best catalyst, however, because of high cost, scientist spent several years to establish non-noble catalyst for fuel cell. Iron was thought ...
MODELING AND COMPARATIVE OPTIMIZATION OF PALLADIUM MEMBRANE REACTORS FOR THE WATER-GAS SHIFT REACTION
(State University of New York at Buffalo, 2018)
The kinetics of the water-gas shift reaction have been studied over a ferrochrome catalyst at high temperatures (300 – 500 °C) and a copper-zinc catalyst at lower temperatures (180 – 250 °C) in conventional reactors. The ...
Machine Learning Model Selection for Predicting Properties of High Refractive Index Polymers
(State University of New York at Buffalo, 2018)
In the field of materials science and chemistry, machine learning has emerged as a promising technique in the recent times for the accelerated discovery of novel materials. This thesis focuses on one of the major aspects ...