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Information Architecture For A Chemical Modeling Knowledge Graph, Adam R. Luxon 2021 Virginia Commonwealth University

Information Architecture For A Chemical Modeling Knowledge Graph, Adam R. Luxon

Theses and Dissertations

Machine learning models for chemical property predictions are high dimension design challenges spanning multiple disciplines. Free and open-source software libraries have streamlined the model implementation process, but the design complexity remains. In order better navigate and understand the machine learning design space, model information needs to be organized and contextualized. In this work, instances of chemical property models and their associated parameters were stored in a Neo4j property graph database. Machine learning model instances were created with permutations of dataset, learning algorithm, molecular featurization, data scaling, data splitting, hyperparameters, and hyperparameter optimization techniques. The resulting graph contains over 83,000 nodes …


Molecular To Macroscopic Understanding Of Chloroaluminate Anion Intercalation In Rechargeable Aluminum-Graphite Batteries, Jeffrey Xu 2021 CUNY City College

Molecular To Macroscopic Understanding Of Chloroaluminate Anion Intercalation In Rechargeable Aluminum-Graphite Batteries, Jeffrey Xu

Dissertations and Theses

Today’s global energy challenges pose an urgent need to electrify transportation and better store intermittent renewable energy sources (e.g., solar and wind energy). For such large-scale battery applications, aluminum batteries are a promising “beyond lithium-ion” technology due to the high volumetric capacity, earth abundance, low-cost, and inherent safety of aluminum metal. However, there are very few compatible positive electrode materials that exhibit high energy density and cycling stability, in part due to the challenges of electrochemically intercalating highly charged Al3+ cations. Recently, graphite has been demonstrated as a promising positive electrode material in non-aqueous rechargeable aluminum batteries, which store …


Pore Microstructure Impacts On Lithium Ion Transport And Rate Capability Of Thick Sintered Electrodes, Ziyang Nie, Rohan Parai, Chen Cai, Charles Michaelis, Jacob M. LaManna, Daniel S. Hussey, David L. Jacobson, Dipankar Ghosh, Gary M. Koenig Jr. 2021 Old Dominion University

Pore Microstructure Impacts On Lithium Ion Transport And Rate Capability Of Thick Sintered Electrodes, Ziyang Nie, Rohan Parai, Chen Cai, Charles Michaelis, Jacob M. Lamanna, Daniel S. Hussey, David L. Jacobson, Dipankar Ghosh, Gary M. Koenig Jr.

Mechanical & Aerospace Engineering Faculty Publications

Increasing electrode thickness is one route to improve the energy density of lithium-ion battery cells. However, restricted Li+ transport in the electrolyte phase through the porous microstructure of thick electrodes limits the ability to achieve high current densities and rates of charge/discharge with these high energy cells. In this work, processing routes to mitigate transport restrictions were pursued. The electrodes used were comprised of only active material sintered together into a porous pellet. For one of the electrodes, comparisons were done between using ice-templating to provide directional porosity and using sacrificial particles during processing to match the geometric density …


Relating Modified Ergun's Equation To Hindered Settling Correlations, Ryan Zahniser 2021 The University of Akron

Relating Modified Ergun's Equation To Hindered Settling Correlations, Ryan Zahniser

Williams Honors College, Honors Research Projects

Correlations were developed between the Modified Ergun’s and Hindered settling correlations under the condition of dense packing of particles in the bed. As the porosity of the slurry increases, so does the interference between particles in the solution which mimics the behavior of a packed or densely concentrated fluidized bed. The similarity between the two sets of conditions was modeled using mathematical equations to calculate settling velocities and pressure drops by means of the Hindered Settling correlations and Modified Ergun’s equation at porosities ranging from 0.4242 to 0.89. The results showed that a porosity of 0.52 and 0.009 ft particle …


Microwave-Assisted Natural Gas Conversion To Value-Added Chemicals, Xinwei Bai 2021 West Virginia University

Microwave-Assisted Natural Gas Conversion To Value-Added Chemicals, Xinwei Bai

Graduate Theses, Dissertations, and Problem Reports

Stranded gas is a raw gas mixture of volatile hydrocarbons where the main composition is methane. The producers flare the stranded gas at the site because the cost of collecting and transporting the gas is higher than the value of the gas itself. To reduce the waste of this natural resource, it is worthwhile to utilize the on-site stranded natural gas as feedstock to produce value-added chemicals without emitting greenhouse gas. Direct natural gas conversion process is more desirable because of lower capital investment. Methane and ethane, the two major components of natural gas, are very stable molecules that usually …


Biomass-Derived Electrode Materials And Sustainable Processes For Supercapacitors, Katelyn M. Shell 2021 Virginia Commonwealth University

Biomass-Derived Electrode Materials And Sustainable Processes For Supercapacitors, Katelyn M. Shell

Theses and Dissertations

Biomass is one of the most abundant natural resources and has been used as a source of energy for thousands of years. Biomass as a precursor for energy storage materials is still relatively novel and faces several obstacles before becoming commonly used in today’s electrical devices. Currently, energy storage devices, such as batteries, capacitors, and supercapacitors, utilize petroleum-derived graphitic carbons for anodes, generating a need for more sustainable materials. Biomass, as a carbon-rich source for electrode materials, presents a viable and economically feasible alternative due to the prevalent lignocellulosic compounds: lignin, cellulose, and hemicellulose. Preliminary studies on the solid residues …


Multimodel Operability Framework For Design Of Modular And Intensified Energy Systems, Vitor Gazzaneo 2021 West Virginia University

Multimodel Operability Framework For Design Of Modular And Intensified Energy Systems, Vitor Gazzaneo

Graduate Theses, Dissertations, and Problem Reports

In this dissertation, a novel operability framework is introduced for the process design of modular and intensified energy systems that are challenged by complexity and highly constrained environments. Previously developed process operability approaches are reviewed and further developed in terms of theory, application, and software infrastructure. An optimization-based multilayer operability framework is introduced for process design of nonlinear energy systems. In the first layer of this framework, a mixed-integer linear programming (MILP)-based iterative algorithm considers the minimization of footprint and achievement of process intensification targets. Then, in the second layer, an operability analysis is performed to incorporate key features of …


Process Modeling And Techno-Economic Analysis Of Micro- Encapsulated Carbon Sorbents (Mecs) For Co2 Capture In A Fixed Bed And Moving Bed Reactors, Goutham Kotamreddy 2021 West Virginia University

Process Modeling And Techno-Economic Analysis Of Micro- Encapsulated Carbon Sorbents (Mecs) For Co2 Capture In A Fixed Bed And Moving Bed Reactors, Goutham Kotamreddy

Graduate Theses, Dissertations, and Problem Reports

Carbon capture, utilization, and storage (CCUS) is seen as a suite of technologies to curb the carbon dioxide emissions from the atmosphere and plays a crucial role to meet the net zero emissions target for many countries by 2050. One of the major sources for CO2 emissions is combustion of fossil fuels. Various innovative capture technologies are being explored because the state-of-the-art monoethanolamine (MEA) based carbon capture technology has drawbacks such as corrosion, energy penalty. There are several potential solvents that have lower energy penalty, but they are highly viscous or may turn into solid phase in the absorber …


Preparation And Characterization Of Reactive Composites Combining Boron With Mixed Oxides, Purvam Mehulkumar Gandhi 2020 New Jersey Institute of Technology

Preparation And Characterization Of Reactive Composites Combining Boron With Mixed Oxides, Purvam Mehulkumar Gandhi

Theses

Thirteen liquids have been explored as Process Control Agents (PCAs) for high-energy mechanical milling of two metal oxide powders, CuO and Bi2O3, with the practical purpose to reduce the sizes of powder particles and refine their crystal structure. Multiple liquid properties have been considered to analyze their effect on evolution of both particle and crystallite sizes during milling for each oxide. Experimental data were analyzed using the δ-AICc (Akaike Information criterion) correlation function applied to linear relations between liquid properties and powder characteristics. Multiple linear correlation models were ranked based on the highest log-likelihood and the …


Waste Engine Oil Regeneration With Bentonite From The Navbahor Deposit, AZIMOVA Shodiyakhon, ARSLANOV Sharafutdin, TURAKHUJAYEV Saidakbar, AZIMOV Dilmurod 2020 Tashkent Chemical-Technological institute

Waste Engine Oil Regeneration With Bentonite From The Navbahor Deposit, Azimova Shodiyakhon, Arslanov Sharafutdin, Turakhujayev Saidakbar, Azimov Dilmurod

CHEMISTRY AND CHEMICAL ENGINEERING

The aim of the study was the regeneration of used oils. The change in the conditions for the regeneration of used engine oil as a result of adsorptive cleaning with alkaline earth clay from the Navbakhor deposit has been studied. The carried-out regeneration allows almost completely removing mechanical impurities, moisture from the waste oil and helps to clarify it. The optimal conditions for regeneration have been established. The removal of secondary products formed during the use of engine oil while retaining the main components that determine the serviceability of the product has been established. By means of IR spectroscopy, as …


Encapsulation And Stabilization Of Biomacromolecules, Whitney Blocher Blocher McTigue 2020 University of Massachusetts Amherst

Encapsulation And Stabilization Of Biomacromolecules, Whitney Blocher Blocher Mctigue

Doctoral Dissertations

Recent work in the area of protein encapsulation has turned away from traditional methods of sequestration toward gentler, purely aqueous techniques. Among them, complex coacervation has become a topic of discussion. Complex coacervation is an all-aqueous liquid-liquid phase separation phenomenon dominated by electrostatic interactions and entropic gains. The use of coacervates as protein encapsulants has garnered much attention, but there has been little headway in determining a set of design rules. We considered coacervation between two oppositely-charged polypeptides and a biomacromolecule cargo to investigate the effects of changing aspects of the coacervating polymers and/or various solution parameters. We characterized the …


Enhanced Kinetics And Modeling Of Pan-Based Carbon Felt Anodes In Vanadium Redox Flow Batteries, Michael Cyrus Daugherty 2020 University of Tennessee, Knoxville

Enhanced Kinetics And Modeling Of Pan-Based Carbon Felt Anodes In Vanadium Redox Flow Batteries, Michael Cyrus Daugherty

Doctoral Dissertations

All-vanadium redox flow batteries (VRFBs) are a promising technology for grid-level energy storage, however, there are still several limitations in the forms of durability, efficiency, and overall costs, which are barriers to its commercial viability. With both bulk electrolyte flowing through its porous matrix and species flux at the solid-electrolyte interface, electrodes are the component of VRFB systems which host electrochemical reactions and facilitate contact between the liquid phase electrolyte and the electronically conductive solid phase. While the more limiting electrode in VRFB systems is dependent on the material, for polyacrylonitrile (PAN)-based carbon felts, the anode constitutes a larger portion …


Clearance Of Solid Household Waste With The Reception Of Alternative Types Of Energy Carriers, Rakhmatullayev F, Turabdhanov S 2020 TSTU

Clearance Of Solid Household Waste With The Reception Of Alternative Types Of Energy Carriers, Rakhmatullayev F, Turabdhanov S

Technical science and innovation

The research is devoted to improving the technology of obtaining alternative types of energy carriers by applying methods of pyrolysis of unclaimed types of solid domestic wastes of biological origin, which also allow solving the tasks of improving the ecological situation in the places of formation. The practical value and relevance of this research lies in the development of advanced technology for obtaining alternative fuels. The proposed pyrolysis unit allows producing gaseous and liquid hydrocarbons in a continuous cycle. In the atmosphere of the gasifying agent (air, oxygen, water vapor, carbon dioxide or their mixture), the gasification process is primarily …


Numerical Study Of The Effect Of Gas Distributors And Baffles On The Bubble Distribution, Gas And Solid Mixing In A Fluidized Bed, Xuelian Xing 2020 The University of Western Ontario

Numerical Study Of The Effect Of Gas Distributors And Baffles On The Bubble Distribution, Gas And Solid Mixing In A Fluidized Bed, Xuelian Xing

Electronic Thesis and Dissertation Repository

In this study, the multi-phase Eulerian-Eulerian two-fluid method (TFM) coupled with the kinetic theory of granular flow (KTFG) was used to investigate hydrodynamics of particle flows (Geldart Group B) in a lab-scale fluidized bed Geldart Group B particles, operating in bubbling and turbulent regimes. The effect of gas distributors and baffles on the distribution of the gas bubbles, and the mixing of gas and solids were investigated under various superficial gas velocities.

The numerical model is validated by experimental results from two different measurement methods with various gas distributor configurations and a superficial gas velocity ranging from 0.4 m/s to …


Adsorption And Reconfiguration Of Amphiphiles At Silica-Water Interfaces: Role Of Electrostatic Interactions, Van Der Waals Forces And Hydrogen Bonds, Yao Wu 2020 Louisiana State University

Adsorption And Reconfiguration Of Amphiphiles At Silica-Water Interfaces: Role Of Electrostatic Interactions, Van Der Waals Forces And Hydrogen Bonds, Yao Wu

LSU Doctoral Dissertations

The ability to explore and predict metastable structures of hybrid self-assemblies is of central importance for the next generation of advanced materials with novel properties. As compared to their thermodynamically stable forms, the kinetically stabilized materials show improved functionality potentially over their stable counterparts. The self-assembly processes usually originate from weak intermolecular interactions, involving a dynamic competition between attractive and repulsive interactions. These weak forces, including van der Waals (vdW), electrostatic interaction and the hydrogen bonding (H-bonding), can be tuned by external stimuli, e.g., confinement, temperature and ionization, and consequently driving hybrid materials into different configurations. It is challenging to …


Resource-Saving Technologies For The Production Of Elastic Leather Materials: Collective Monograph, Olena Korotych, Anatolii Danylkovych, Serhii Bilinskyi, Serhii Bondarenko, Slava Branovitska, Vasyl Chervinskyi, Nataliia Khliebnikova, Alona Kudzieva, Viktor Lishchuk, Nataliia Lysenko, Olena Mokrousova, Nataliia Omelchenko, Vera Palamar, Yuliia Potakh, Oksana Romanyuk, Olga Sanginova, Oleksandr Zhyhotsky 2020 University of Tennessee, Knoxville

Resource-Saving Technologies For The Production Of Elastic Leather Materials: Collective Monograph, Olena Korotych, Anatolii Danylkovych, Serhii Bilinskyi, Serhii Bondarenko, Slava Branovitska, Vasyl Chervinskyi, Nataliia Khliebnikova, Alona Kudzieva, Viktor Lishchuk, Nataliia Lysenko, Olena Mokrousova, Nataliia Omelchenko, Vera Palamar, Yuliia Potakh, Oksana Romanyuk, Olga Sanginova, Oleksandr Zhyhotsky

Chemistry Publications and Other Works

This monograph contains a collection of recent research papers focusing on advancing existing technologies and developing new technologies to improve the environmentally friendliness and save resources during the production of elastic leather materials. The papers are organized based on the type of technological process used to preserve raw hides. A lot of attention is devoted to mathematical planning, simulations, and multicriteria optimization of the technological processes using newly developed chemical reagents. The monograph contains a complex study of physicochemical properties and characteristics of the resulting leather materials. The developed technologies were tested by the private joint-stock company Chinbar (Kyiv, Ukraine) …


Waste Hemp Fibers (Hfs) Derived Porous Carbons: Preparation, Characterization, And Potential Applications, Manju Gurung 2020 The University of Western Ontario

Waste Hemp Fibers (Hfs) Derived Porous Carbons: Preparation, Characterization, And Potential Applications, Manju Gurung

Electronic Thesis and Dissertation Repository

The main objective of the present research was to develop environmentally friendly and cost-effective porous carbon materials of improved properties from waste hemp fibers. Two different types/categories of porous carbons were prepared from hemp fibers. In one type, porous carbon materials were developed by a simple one-step method of carbonization and activation. The other type of carbon materials developed in this study were nitrogen-containing activated carbons, which were developed by introduction of nitrogen-containing functional groups on the surface of hemp fibers followed by activation and carbonization. The pore structure/distribution and surface chemistry of the prepared carbons were investigated through the …


Optimization Of Nitrate Removal From Aqueous Solution By Acid-Activated Rice Straw Supported Nano Zero-Valent Iron Using Response Surface Methodology, Dalia A. Ali Eng, Nagwa Mahmoud Al-Mansi Prof, Mohamed Amin Sadek Prof., Ahmad Wafiq Abolnasr Dr. 2020 The British University in Egypt

Optimization Of Nitrate Removal From Aqueous Solution By Acid-Activated Rice Straw Supported Nano Zero-Valent Iron Using Response Surface Methodology, Dalia A. Ali Eng, Nagwa Mahmoud Al-Mansi Prof, Mohamed Amin Sadek Prof., Ahmad Wafiq Abolnasr Dr.

Chemical Engineering

Rice straw is one of the most common agricultural wastes due to its large production amounts. Energy valorization of rice straw is a technology used for nitrate removal as the produced ashes used to generate the adsorbent by means of an alkali dissolution followed by acid precipitation. The novelty of the proposed process is that the production of the nano zero-valent iron supported acid-activated rice straw (AARS-nZVI) adsorbent is carried out without the energy valorization process but, through an acid activation for rice straw followed by precipitation of nZVI particles on its surface. The new adsorbent synthesis, characterization and application …


Interactions Between Control And Process Design Under Economic Model Predictive Control, Henrique Oyama, Helen Durand 2020 Wayne State University

Interactions Between Control And Process Design Under Economic Model Predictive Control, Henrique Oyama, Helen Durand

Chemical Engineering and Materials Science Faculty Research Publications

conomic model predictive control (EMPC) is a model-based control scheme that integrates process control and economic optimization, which can potentially allow for time-varying operating policies to maximize economic performance. The manner in which an EMPC operates a process to optimize economics depends on the process dynamics, which are fixed by the process design. This raises the question of how process and EMPC designs interact. Works which have addressed process and control design interactions for steady-state operation have sought to simultaneously develop process designs and control law parameters to find the most profitable way to operate a process that is able …


Investigation Of Various Techniques For Controlled Void Formation In Fiberglass/Epoxy Composites, Donald A. Klosterman, Charles Browning, Issa Hakim, Kyle Lach 2020 University of Dayton

Investigation Of Various Techniques For Controlled Void Formation In Fiberglass/Epoxy Composites, Donald A. Klosterman, Charles Browning, Issa Hakim, Kyle Lach

Chemical and Materials Engineering Faculty Publications

The effect of porosity in composite materials has been studied for years due to its deleterious effects on mechanical properties, especially matrix dominated properties. Currently there is an increasing use of composites in infrastructure worldwide, for example bridge components, residential and building structures, marine structures such as piers and docks, and large industrial chemical tanks. Most of these applications use fiberglass composites. Unfortunately, most of the published literature has focused on carbon fiber composites, in which fiber diameter and gas-fiber interactions are different than fiberglass composites. Therefore, the present study was undertaken to revisit the effect of porosity but specifically …


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