Index Catalog // Digital WPI

Molecular Modeling of Adsorbed NDMA in MFI Zeolites

Keyword:: N-nitrosamines, Zeolite, Molecular Modeling, DFT, and NDMA
Creator:: Kamaloo, Elaheh
Advisor:: Deskins, N Aaron
Publisher:: Worcester Polytechnic Institute
Date Created:: 2013-04-25
Resource Type:: Thesis
Degree:: MS
Unit (Department):: Chemical Engineering

Iridium-based bimetallic alloy catalysts for the ethanol oxidation reaction for fuel cells modeled by density functional theory

Keyword:: Catalysis, iridium, CP2K, anode catalyst , ethanol fuel cell, and DFT theory
Creator:: Courtois, Julien
Advisor:: Deskins, N Aaron
Publisher:: Worcester Polytechnic Institute
Date Created:: 2013-04-25
Resource Type:: Thesis
Degree:: MS
Unit (Department):: Chemical Engineering

Simulation of the diffusion of endocrine disrupting compounds in silicalite by molecular dynamics

Keyword:: benzene, nonylphenol, Zeolite, BPA, diffusion, Simulation, water, phenol, toluene, Molecular Dynamics, bisphenol-A, and neopentane
Creator:: Gabry, Thomas Jacques Andre
Advisor:: Deskins, N Aaron
Publisher:: Worcester Polytechnic Institute
Date Created:: 2012-04-26
Resource Type:: Thesis
Degree:: MS
Unit (Department):: Chemical Engineering

Catalytic and Electrocatalytic Pathways in Fuel Cells

Keyword:: reaction route graph theory, water gas shit, hydrogen oxidation, methanol decomposition, electrocatalysis, fuel cell model, ammonia decomposition, Fuel Cells, Catalysis, Methane Steam Reforming, and oxygen reduction
Creator:: Vilekar, Saurabh A.
Advisor:: Datta, Ravindra
Publisher:: Worcester Polytechnic Institute
Date Created:: 2010-04-19
Resource Type:: Dissertation
Degree:: PhD
Unit (Department):: Chemical Engineering

Characterization of Sewage Sludge Hydrochar for Use as a Heavy Metal Adsorbent

Keyword:: Hydrochar, Hydrothermal Carbonization, Sewage Sludge, and Adsorption
Creator:: Wieckowski, Hunter
Advisor:: Timko, Michael T.
Publisher:: Worcester Polytechnic Institute
Date Created:: 2023-08-10
Resource Type:: Thesis
Degree:: MS
Unit (Department):: Chemical Engineering

Surface Science of Low-Dimensional Materials: Controlling Chemical and Optoelectronic Structure, Connecting Dissimilar Materials, and Improving Atmospheric Stability

Keyword:: Low-dimensional materials surface science, Titania titanium dioxide TiO2, MXene, XPS, BiOI, and UPS
Creator:: Martin, Julia
Advisor:: Grimm, Ronald
Publisher:: Worcester Polytechnic Institute
Date Created:: 2023-04-27
Resource Type:: Dissertation
Degree:: PhD
Unit (Department):: Chemistry & Biochemistry

Comparative Study of Experimental and Modeled Hydrochar Surface Properties

Creator:: Moran, Max
Advisor:: Timko, Michael T.
Publisher:: Worcester Polytechnic Institute
Date Created:: 2021-08-21
Resource Type:: Thesis
Degree:: MS
Unit (Department):: Chemical Engineering

Developing Viable Catalysts for Ethanol Oxidation Using Electronic Structure Calculations

Keyword:: Metal-Metal Oxides, Density Functional Theory, Segregation Energy, Ethanol Oxidation, Alloys, Cluster Expansion, and Direct Ethanol Fuel Cells
Creator:: Farsi, Lida
Advisor:: Deskins, N Aaron
Publisher:: Worcester Polytechnic Institute
Date Created:: 2019-05-30
Resource Type:: Dissertation
Degree:: PhD
Unit (Department):: Chemical Engineering

Chemical Changes in Hydrothermal Carbon with Reaction Time

Keyword:: characterization, spectroscopy, and carbon material
Creator:: McKeogh, Brendan James
Advisor:: Timko, Michael T.
Publisher:: Worcester Polytechnic Institute
Date Created:: 2017-09-07
Resource Type:: Thesis
Degree:: MS
Unit (Department):: Chemical Engineering

A Liquid Gallium-Air Battery Study

Keyword:: Metal-Air and Battery
Creator:: Howard, Tyler Trettel
Advisor:: Datta, Ravindra
Publisher:: Worcester Polytechnic Institute
Date Created:: 2017-01-12
Resource Type:: Thesis
Degree:: MS
Unit (Department):: Chemical Engineering

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Molecular Modeling of Adsorbed NDMA in MFI Zeolites

Iridium-based bimetallic alloy catalysts for the ethanol oxidation reaction for fuel cells modeled by density functional theory

Simulation of the diffusion of endocrine disrupting compounds in silicalite by molecular dynamics

Catalytic and Electrocatalytic Pathways in Fuel Cells

Characterization of Sewage Sludge Hydrochar for Use as a Heavy Metal Adsorbent

Surface Science of Low-Dimensional Materials: Controlling Chemical and Optoelectronic Structure, Connecting Dissimilar Materials, and Improving Atmospheric Stability

Comparative Study of Experimental and Modeled Hydrochar Surface Properties

Developing Viable Catalysts for Ethanol Oxidation Using Electronic Structure Calculations

Chemical Changes in Hydrothermal Carbon with Reaction Time

A Liquid Gallium-Air Battery Study

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