Thermodynamics Commons^™

Structure And Dynamics Of Lignin In Condensed Phase For Biomass Conversion, Nusrat Jahan

Theses and Dissertations

Lignocellulosic biomass represents the largest potential volume and lowest cost for biofuel and biochemical production. Harnessing the full potential of the lignocellulosic biomass for low-carbon energy requires the knowledge of efficient breakdown and fractionation of its carbohydrates and lignin. Organic solvent pretreatment is recognized as an emerging way ahead because of its inherent advantages, such as the ability to fractionate lignocellulosic biomass into cellulose, lignin, and hemicellulose components with high purity, as well as easy solvent recovery and solvent reuse. Through all-atom MD simulation, we analyze the conformational transition of diverse lignin molecules in varying concentration of Methanol/water , DMSO/water …

Elucidation Of Active Site And Mechanism Of Metal Catalysts Supported In Nu-1000, Hafeera Shabbir

All Dissertations

Advances in extraction of shale oil and gas has increased the production of geographically stranded natural gas (primarily consisting of methane (C1) and ethane (C2)) that is burned on site. A potential utilization strategy for shale gas is to convert it into fuel range hydrocarbons by catalytic dehydrogenation followed by oligomerization by direct efficient catalysts. This work focuses on understanding metal cation catalysts supported on metal-organic framework (MOF) NU-1000 that will actively and selectively do this transformation under mild reaction conditions, while remaining stable to deactivation (via metal agglomeration or sintering). I built computational models validated by experimental methods to …

Generation Of Phase Transitions Boundaries Via Convolutional Neural Networks, Christopher Alexis Ibarra

Open Access Theses & Dissertations

Accurate mapping of phase transitions boundaries is crucial in accurately modeling the equation of state of materials. The phase transitions can be structural (solid-solid) driven by temperature or pressure or a phase change like melting which defines the solid-liquid melt line. There exist many computational methods for evaluating the phase diagram at a particular point in temperature (T) and pressure (P). Most of these methods involve evaluation of a single (P,T) point at a time. The present work partially automates the search for phase boundaries lines utilizing a machine learning method based on convolutional neural networks and an efficient search …

Detectability Of Wormholes Through Various Methods, Jonathan W. Keathley

PANDION: The Osprey Journal of Research and Ideas

There are three methods that can possibly detect wormholes: Negative Temperature, Hawking/ Phantom Radiation, and Kα iron emission lines. This paper discusses whether or not any of these three methods are useful ways to detect wormholes with today’s technology and if so, which one is the best and which is the worst. As it turns out, all of these methods have their flaws and impracticalities. After looking through all the evidence and comparing it to what capabilities we have currently, there is clearly a best and worst method. The best method to detect possible wormhole candidates is through the detection …

Droplet-Based Two-Phase Thermal Management, Junhui Li

McKelvey School of Engineering Graduate Student Theses & Dissertations

The rapid development of electronic systems with ever-higher power densities in a wide range of applications requires new advanced thermal management methods. Droplet-based two-phase thermal management technologies are considered promising solutions to conquer the cooling challenges in the electronic industries. The heat transfer behavior of droplets is based on several important fundamental processes, such as droplet evaporation, droplet impact on heated surfaces, and molten droplet impact. In this dissertation, four research projects are completed to explore the insights of these fundamental processes. For droplet evaporation, I introduce an investigation of diffusion confinement of droplets evaporating on a supported pillar structure. …

Droplet Dynamics And Heat Transfer During Condensation On Lubricant-Infused Surfaces, Jianxing Sun

McKelvey School of Engineering Graduate Student Theses & Dissertations

Inspired by pitcher plants, a micro/nano- structured solid surface infused with low-surface-tension lubricant constitutes a novel class of biomimetic surfaces—lubricant-infused surfaces (LISs). Unlike solid hydrophobic and superhydrophobic surfaces, a LIS is “hemi-solid and hemi-liquid”. The thin lubricating film can extraordinarily decrease adhesion and avoid contact line pinning between the working fluid and the underlying solid, displaying many desirable properties, such as excellent liquid repellency, suppression of fouling, and self-healing. Hence, LISs are ideal for applications where liquids or contaminants must be efficiently removed from surfaces in harsh environments. For example, LISs can promote stable dropwise condensation of water or low-surface-tension …

Study Of Thermoelectric And Lattice Dynamics Properties Of 2d Layered Mx (M = Sn, Pb; X = S, Se, Te) And Zrs2 Compounds Using First-Principles Approach, Abhiyan Pandit

Graduate Theses and Dissertations

The aim of this dissertation is the investigation of thermoelectric and lattice dynamics properties of two-dimensional (2D) MX (M = Sn, Pb; X = S, Se, Te) and ZrS2 compounds based on the first-principles density functional theory. The dimensionality reduction (e.g., using 2D structure) of bulk materials is found to have enhanced thermoelectric efficiency. This enhancement is attributed to the increase of the Seebeck coefficient as a result of higher electronic density of states near the Fermi level in low-dimensional materials. In addition, lowering the dimensionality increases phonon scattering near interfaces and surfaces in 2D materials, which leads to a …

Fabrication Of Nb3Sn By Magnetron Sputtering For Superconducting Radiofrequency Application, Md Nizam Sayeed

Electrical & Computer Engineering Theses & Dissertations

Particle accelerators are considered as an important device that has wide applications in cancer treatment, sterilizing waste, preserving foods, ion implantation in semiconductor industry, and in production of isotopes for medical applications. Superconducting radiofrequency (SRF) cavities are the building blocks of a linear particle accelerator. Current particle accelerators use niobium (Nb) superconductors as the sheet material to fabricate a single SRF cavity for particle acceleration. With better superconducting properties (critical temperature T_c ~ 18.3 K, superheating field H_sh~ 400 mT), Nb₃Sn is considered a potential candidate in SRF technology. Magnetron sputtering is a promising deposition …

Optimization Of Styrene From Ethylbenzene Case Study, Jabria Daria Thompson

Honors Theses

The following pages detail the optimization process of styrene from ethylbenzene in the Styrene Production Plant, Unit 500. There were two parts of the assignment, each with slightly different end goals. The goal of the first part of the assignment, was to create a process that would effectively and efficiently increase the negative Net Present Value (NPV) of the production plant. Procedures taken in this process included developing a working kinetic process simulation model and optimizing this model through unit operations and heat integration, as well as developing an accurate economic model that will be used to evaluate the proposed …

The Design And Economic Optimization Of A Warehouse Refrigeration System, Hannah Talbot

Honors Theses

The purpose of this project was to design a cool warehouse refrigeration system for Acme Frozen Foods, Inc located in Newark, New Jersey. The refrigeration system was used to cool eighteen 300,000 ft³ refrigerated units (200 ft x 100 ft x 15 ft), each requiring 200 cooling tons of refrigeration at a level of 0 F. The scope of this project included determining the appropriate refrigeration cycle, selecting the most desirable refrigerant, and temperature ranges to optimize the performance of the system. This project also considered the economic cost of the power needed to run the refrigerated units and …

Free Convection Heat Transfer From Plates, Alexa Moreno

Chemical Engineering Undergraduate Honors Theses

The purpose of this honors thesis is to create an experiment for the CHEG Lab I course. This report explains the motivation for creating this heat convection experiment, the results of performing the experiment, and provides recommendations for future work on this experiment. Multiple experiments were performed to assess materials and parameters to be investigated. It was determined that a 0.5” plate has smaller percent error and accommodates for the desired timeframe for a Lab I experiment compared to the first plate used (1.5” thickness). Recommendations for expanding on this project include adding experiments using vertical geometry for heat convection …

Phonon Thermodynamics Of Bcc Zirconium With Machine Learning, Vanessa Judith Meraz

Open Access Theses & Dissertations

First principles-based simulations have allowed us to explore emerging phenomena in a variety of systems. Its steadfast practicality has led to an increase in molecular and materials design ranging from drug discovery to planetary formation. However ubiquitous in its field, one of its biggest drawbacks is its computational cost, notably so in molecular dynamics simulations. To counter this setback, there have been many leading efforts in machine learning methods, whether it be in algorithms or network architectures. Our contribution uses an active learning algorithm paired with a tensor field network, e3nn. By steadily feeding new data points to our model, …

Novel Thermal Coating For High-Speed Airplanes, Abinash Satapathy, Lakshay Battu, Liam Watson, Nazanin Rajabi

Symposium of Student Scholars

In comparison to various other materials, Carbon Fiber, specifically Carbon Fiber Reinforced Polymers (CFRP), is pre-eminent amongst other materials for use on aeronautical systems. Due to its high specific strength (strength-to-weight ratio), CFRP is prominent for carrying heavy loads while maintaining a lightweight build. However, when influenced by heat resulting from air resistance, CFRP is known to undergo serious degradation that would significantly decrease the effectiveness of the polymers. To prevent this degradation and maintain the strength of the CFRP, thermal protective layers (TPLs) are designed to shield the CFRP from heat exposure. This research is focused on the examination …

Chemical Thermodynamics—A Practical Wonderland, Rubin Battino, Trevor M. Letcher

Chemistry Faculty Publications

Chemical thermodynamics is frequently thought of as being a hard subject and quite abstract. In fact, it is one of the most practical of subjects when you consider that the field of chemical engineering (responsible for endless useful applications) is effectively applied chemical thermodynamics. In this essay, examples of these applications are given, especially with respect to sustainability. The essay first considers the limits of thermodynamics and the constraints put on it in terms of the rigorous definitions of the principal function’s energy, entropy, and Gibbs energy.

A Computational Fluid Dynamics Analysis Of The Temperature And Impurity Profiles In The Protodune-Sp Neutrino Detector, Jenna Harrison

Electronic Theses and Dissertations

Computational fluid dynamics (CFD) models of the ProtoDUNE single-phase detector were developed, refined, and analyzed. The ProtoDUNE single-phase detector is a prototype detector that is part of the Deep Underground Neutrino Experiment, an international research collaboration aimed at better understanding neutrinos and the role they play in our universe. The ProtoDUNE single-phase detector is used to gather data and inform design changes for the full-sized far detector prior to its construction. The effects of certain geometric features and heat sources on the thermal profiles within the liquid region of the detector were investigated in a set of parametric studies. The …

Thermochemical Water-Splitting Using Novel High-Entropy Perovskite Oxides, Hector Alexis De Santiago Hernandez

Graduate Theses, Dissertations, and Problem Reports (ETD)

In this project, we designed, synthesized, and tested the transformative (La_0.8Sr_0.2)(Mn_[1-x]/3Fe_[1-x]/3Co_xAl_[1-x]/3)O₃ (0 ≤ x ≤ 1.0) high-entropy perovskite oxides (HEPOs) as redox active oxygen carriers for thermochemical hydrogen production with improved stability, kinetics, and H₂ yield. The developed HEPOs form an R3c (hexagonal) phase and were successfully synthesized using both the Pechini and solid-state reactions with the latter synthesis being the primary source for testing. These innovative perovskites demonstrated an improved kinetics with oxygen surface exchange coefficient, k, greater than 7.5 x 10^-4 cm/s, …

A Local Mode Study Of Ring Puckering Effects In The Infrared Spectra Of Cyclopentane, Edwin L. Sibert Iii, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

We report and interpret recently recorded high-resolution infrared spectra for the fundamentals of the CH₂ scissors and CH stretches of gas phase cyclopentane at −26.1 and −50 ^○C, respectively. We extend previous theoretical studies of this molecule, which is known to undergo barrierless pseudorotation due to ring puckering, by constructing local mode Hamiltonians of the stretching and scissor vibrations for which the frequencies, couplings, and linear dipoles are calculated as functions of the pseudorotation angle using B3LYP/6-311++(d,p) and MP2/cc-pVTZ levels of theory. Symmetrization (D_5h) of the vibrational basis sets leads to simple vibration/pseudorotation Hamiltonians whose solutions …

Type-B Energetic Processes And Their Associated Scientific Implications, James Weifu Lee

Chemistry & Biochemistry Faculty Publications

Recently, our work has identified two thermodynamically distinct types (A and B) of energetic processes naturally occurring on Earth. Type-A energy processes such as the classical heat engines, ATP hydrolysis, and many of the known chemical, electrical, and mechanical processes apparently follow well the second law of thermodynamics; Type-B energy processes, for example, the newly discovered thermotropic function that isothermally utilizes environmental heat energy to do useful work in driving ATP synthesis, follow the first law of thermodynamics (conservation of mass and energy) but do not have to be constrained by the second law, owing to its special asymmetric functions. …

Study Guide Generation In Chemical Engineering Thermodynamics: A Comparison Between Individual And Group Preparation, William Brown

Williams Honors College, Honors Research Projects

Thermodynamics is an essential course in the chemical engineering curriculum. Thermodynamics requires the use of many equations and rules that use subtle concepts from math, physics, and chemistry. To assist students with using these equations and recalling rules on exams, students are often permitted a “study guide” to use on the exams to help avoid rote memorization. Study guide construction is an environment in which students learn, and learning has been shown to improve when collaboration is involved. In this research, students will construct study guides individually for one exam, and in teams for one exam. Students will answer questions …

Development Of Advanced Models For Pre-Ignition Prediction In Gas Engines And Analytical Model For Wallfilm Evaporation, Ankith Ullal

Dissertations, Master's Theses and Master's Reports

Ever-changing regulations aimed at improving efficiency and reducing harmful emissions have resulted in many power-generation device (engine) manufacturers to adopt new strategies. Computer simulation of these new strategies of power generation requires more accurate and higher fidelity modelling tools. In the present study, two such models are developed. The first model deals with pre-ignition phenomena driven by lubricant (lube) oil in natural gas engines and the second model is relevant to prediction of wallfilm evaporation by employing analytical solutions to transport governing equations for boundary layers.

Pre-ignition in engines has been the subject of current research with the advent of …

Investigations Of The Therman Treatment Of Sodium Thiosulfate In Gas Streams For The Removal Of I2, Anjeza Arapi

Dissertations and Theses

The aim of this work was to study the performance of sodium thiosulfate in several systems. Sodium thiosulfate decomposition and SO2 conversion were analyzed using thermogravimetric analysis combined with chromatographic techniques. Thermogravimetric analysis (TGA) measurements determined the decomposition of the acidification reaction of 30% sodium thiosulfate solution in a 14% carbon dioxide (CO2) atmosphere and 1% hydrochloric acid (HCl) solution in the temperature regime of 300 - 750 K. Sodium thiosulfate and sulfur dioxide (SO2) are considered effective methods for removing iodine (I2) from air and flue-gas streams respectively. In acid containing gas-streams where the SO2 content is determined by …

Advanced Process Modeling And Optimization Of Amine-Based Carbon Capture Process, Paul Jide Terhemba Akula

Graduate Theses, Dissertations, and Problem Reports (ETD)

With the rise of carbondioxide (CO2) concentration in the atmosphere to more than 400 parts per million (ppm), research efforts have been focused on achieving net-zero carbon emission technologies. Post-combustion CO2 capture (PCC) is a key strategy in reducing CO2 emissions. Amine-based CO2 capture is the baseline technology for retrofitting existing power stations. However, the integration of amine-based PCC technology with power plants to reduce greenhouse gas emissions incurs a high energy penalty, decreasing a powerplant’s efficiency by about 23 percentage points. Understanding the capture plant dynamics plays an important role in its technical and economic performance. Rigorous models are …

The Utilization And Loss Of Available Energy In Aerospace Systems, Mohammad Abbas

Doctoral Dissertations

“Theoretical principles and analytical methodology for the control volume-based energy availability methodology for aerospace vehicles are developed; applications are made to jet-propelled and rocket-propelled vehicles as well as to stand-alone engine systems. Energy availability utilization characteristics of a modeled turbojet engine are studied across a wide range of operating conditions of throttle setting, flight altitude, and flight Mach number. The method is also extended to consider jet-powered vehicles. Fundamental principles regarding entropy generation and energy availability are developed, including directly linking entropy generation and maximum range and endurance of a powered aircraft. Theory and application of the energy utilization methodology …

Thermoeconomic Analysis And Multi-Objective Optimization Of A Novel Trigeneration System Consisting Of Kalina And Humidificationdehumidification Desalination Cycles, Pooria Behnam, Meysam Faegh, Iman Fakhari, Pouria Ahmadi, Ehsan Faegh, Marc A. Rosen

Research outputs 2022 to 2026

Low-temperature geothermal heat sources have the highest share of geothermal energy in the world. Utilization of these heat sources for energy and freshwater generation can play an important role in meeting energy and freshwater demands. To do so, this study aims to propose a novel trigeneration cycle powered by low-temperature geothermal sources. The proposed system, which is an integration of Kalina and humidification-dehumidification (HDH) cycles, is used for the generation of electricity, heating, and freshwater. For the Kalina cycle, an evaporative condenser is used. It also acts as a humidifier and heater of the humidification-dehumidification desalination cycle, resulting in a …