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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 ...
Theoretical Study of oxygen reduction reaction (ORR) on poly-terthiophene
(State University of New York at Buffalo, 2018)
We report on an investigation of the overall mechanism of the reaction of reduction of molecular oxygen (ORR reaction) on poly-terthiophene by means of Density Functional Theory (DFT) computation. The calculations predict ...
Theoretical investigations of Metal-N4-Graphene and Metal-C3N4 catalysts for CO2 reduction
(State University of New York at Buffalo, 2018)
In the present work, we performed density functional theory (DFT) calculations to investigate the nature of the active sites, their structures, and the associated free energies to achieve CO or HCOOH formation during CO2 ...
Amphiphiles at Interfaces: Fundamentals and Applications in Dispersions
(State University of New York at Buffalo, 2019)
The nanoscale organization of nonionic amphiphilic molecules in bulk aqueous solution and on interfaces leads to unique micro- and macroscopic material properties beneficial to a variety of applications and industries. A ...
Mixed Matrix Membranes Comprising Polyamides and ZIF-8 Nanoparticles for Water Desalination
(State University of New York at Buffalo, 2019)
Abstract: Reverse Osmosis (RO) membranes operate with a lower water flux and has higher energy requirement than nanofiltration (NF) membranes. The state-of-the-art research focuses on the addition of nanoparticles like ...
Boron, Boron Hyperdoped Silicon and Silicon Nanoparticle Synthesis by Laser Pyrolysis with Applications in Energy Storage
(State University of New York at Buffalo, 2018)
This dissertation presents three examples of how laser pyrolysis synthesis can be used to develop new nanomaterials for energy applications. In the first chapter, we will discuss synthesis, characterization and application ...
Metabolic and Process Engineering of the Siderophore Yersiniabactin for Advanced Characterization and Application
(State University of New York at Buffalo, 2019)
In the first chapter heterologous biosynthesis is introduced as a means to produce novel compounds with therapeutic value. Flux balance analysis is introduced as a way to computationally predict the effect of metabolic ...
Computational Modeling of Carboxylic-based Organic Molecules for Li-ion Battery Anode Materials
(State University of New York at Buffalo, 2019)
As clean-energy driven electric vehicles, devices, and other renewabletechnologies are progressing towards full-scale commercializationthere exists some impediments in the efficacy of energy storage technology.This need ...