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Computational Assessment Of Vitrimers Self-Healing For Renewable Energy And Aerospace Structures, Walaaeldin Mohamed Ahmed Derbala Jan 2025

Computational Assessment Of Vitrimers Self-Healing For Renewable Energy And Aerospace Structures, Walaaeldin Mohamed Ahmed Derbala

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Self-healing polymers, particularly vitrimers, are emerging as promising candidates in the development of advanced materials for renewable energy and aerospace structures. These materials exhibit dynamic covalent bond exchange mechanisms that enable reprocess ability, damage repair, and extended operational lifetime under harsh conditions. This study presents a density functional theory (DFT)-based computational investigation of the mechanistic pathways and energetics of bond exchange reactions in model vitrimer systems. We explore transition states, energy barriers, and thermodynamic features corresponding to associative and dissociative self-healing reactions in vitrimers. The study focuses on Diaminodiphenyl disulfide (AFD), a bifunctional molecule composed of two para-substituted aminophenyl rings …


Hydrogen Storage Density And Adsorption Energy Barriers On Li-Decorated Bc3 Nanosheet, Sri Venkat Pavan Upasi Jan 2025

Hydrogen Storage Density And Adsorption Energy Barriers On Li-Decorated Bc3 Nanosheet, Sri Venkat Pavan Upasi

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Hydrogen is considered an emerging carrier of clean energy with renewable capabilities. Widespread hydrogen energy utilization necessitates efficient storage strategies. Functionalized nanomaterials, such as Li-decorated BC3 nanosheets, are among the primary candidate materials for hydrogen storage. This research investigates the feasibility of hydrogen storage by estimating energy barriers and their dependence on storage density on Li-decorated BC3 nanosheet. Density functional theory (DFT) simulations provide estimates of adsorption energies and saddle points for hydrogen storage and compare corresponding reaction rates. The results are expected to help us understand the advantages and possible shortcomings of hydrogen storage on such nanomaterials.


Electrochemical-Thermal Model Of A Lithium-Ion Battery, Paul Kalungi Jan 2024

Electrochemical-Thermal Model Of A Lithium-Ion Battery, Paul Kalungi

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Lithium-ion batteries are an integral component of energy storage systems for renewable energy applications owing to their high energy density. Extensive research has therefore been carried out, utilizing both experimental and computational methods, to aid in a deeper understanding of lithium-ion batteries. Challenges related to efficiency, safety and thermal management persist, particularly during high current draw, extreme temperature conditions and extreme dynamic current operation such as in electric vehicles. This thesis work presents an electrochemical-thermal model of a lithium-ion battery that simulates and analyzes the variation of electrical behavior, chemical behavior and thermal behavior. The electrochemical model is developed by …


Merit Study Of Battery Or Hydrogen Energy Storage For Large Scale, Combined Wind And Solar Electricity Generation, Ashley K. Moore Jan 2023

Merit Study Of Battery Or Hydrogen Energy Storage For Large Scale, Combined Wind And Solar Electricity Generation, Ashley K. Moore

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In the past several years, the energy sector has experienced a rapid increase in renewable energy installations due to declining capital costs for wind turbines, solar panels, and batteries. Wind and solar electricity generation are intermittent in nature which must be considered in an economic analysis if a fair comparison is to be made between electricity supplied from renewables and electricity purchased from the grid. Energy storage reduces curtailment of wind and solar and minimizes electricity purchases from the grid by storing excess electricity and deploying the energy at times when demand exceeds the renewable energy supply. The objective of …


Effect Of Cloud Cover On Optimum Orientations Of Fixed Solar Panels For Maximum Yearly Energy Collection, Prethew Prasad Jan 2021

Effect Of Cloud Cover On Optimum Orientations Of Fixed Solar Panels For Maximum Yearly Energy Collection, Prethew Prasad

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The amount of cloud cover present in the sky is a significant factor when determining the solar radiation impinging on a solar panel. The optimum tilt required to achieve maximum energy impingement on a surface is also influenced by the amount of cloud cover. This work presents a method for determining the optimum tilt angle for a fixed solar panel when a set amount of cloud cover is present in the sky. Fixed tilt angles that have the most incident solar energy over the course of a year as a function of cloud cover, latitude, and azimuthal angle orientation are …


Development Of A Computer Model To Simulate Battery Performance For Use In Renewable Energy Simulations, Arjun Sundararajan Jan 2021

Development Of A Computer Model To Simulate Battery Performance For Use In Renewable Energy Simulations, Arjun Sundararajan

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Renewable and clean energy has been the driving force behind the booming storage industry. The need for producing energy from clean and quickly replenishable energy sources has never been as high as it is now. However, renewable energy only supplies a little over a quarter of the world’s electricity needs and much less of the world’s total energy requirements. One reason is the intermittent nature of renewable energy. Inexpensive and convenient storage technologies are required to solve this issue. It is believed that batteries offer the most viable solution to conquer the problem of renewable energy intermittency. To aid the …


Computer Modeling Of Solar Thermal System With Underground Storage Tank For Space Heating, Mohammad Yousef Mousa Naser Jan 2021

Computer Modeling Of Solar Thermal System With Underground Storage Tank For Space Heating, Mohammad Yousef Mousa Naser

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Space heating is required in almost every dwelling across the country for different periods of time. The thermal energy needed to meet a heating demand can be supplied using different conventional and/or renewable technologies. Solar energy is one example of a renewable resource that can be used for supplying heating needs. It can be utilized either by using photovoltaic panels to generate electricity, that in turn can be used to operate heaters, or by using solar thermal panels. Solar thermal panels obtain higher operating efficiencies than photovoltaic panels, but solar energy for heating purposes suffers from a mismatch between supply …


Utilizing Rotational Energy In Wind Turbine Blades With The Flywheel Mechanism And Predicting The Power Output By Neural Networking, Anamika Mishra Jan 2021

Utilizing Rotational Energy In Wind Turbine Blades With The Flywheel Mechanism And Predicting The Power Output By Neural Networking, Anamika Mishra

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As we expand and innovate for better and safer living, there will always be a need for new energy sources. By replacing fossil fuels, renewable energy is becoming a viable option for primary power generation. That is why researchers are turning their attention to renewable energy sources and ways of making the most of them. WIND ENERGY is a promising renewable and clean energy source harvested from the wind which is plentiful on the planet. We already have the technology to harvest it, but the efficiency and power output are not optimal. In this thesis, to enhance the energy harvesting …


Utilizing Rotational Energy In Wind Turbine Blades With The Flywheel Mechanism And Predicting The Power Output By Neural Networking, Anamika Mishra Jan 2021

Utilizing Rotational Energy In Wind Turbine Blades With The Flywheel Mechanism And Predicting The Power Output By Neural Networking, Anamika Mishra

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As we expand and innovate for better and safer living, there will always be a need for new energy sources. By replacing fossil fuels, renewable energy is becoming a viable option for primary power generation. That is why researchers are turning their attention to renewable energy sources and ways of making the most of them. WIND ENERGY is a promising renewable and clean energy source harvested from the wind which is plentiful on the planet. We already have the technology to harvest it, but the efficiency and power output are not optimal. In this thesis, to enhance the energy harvesting …


Computational Assessment Of Aortic Valve Function And Mechanics Under Hypertension, Saurav Kadel Jan 2020

Computational Assessment Of Aortic Valve Function And Mechanics Under Hypertension, Saurav Kadel

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Calcific aortic valve disease (CAVD), the most common valvular heart disorder, is associated with complications such as stroke, heart attack, aortic aneurysm, left ventricular hypertrophy, and ultimately death. While hypertension has been identified as a major risk factor for CAVD, the mechanisms by which it may promote calcification are still unknown. Given the sensitivity of valvular tissue to mechanical stress alterations, the hemodynamic abnormalities linked to hypertension may play a role in the development of CAVD. Further, the effects of hypertension on the left ventricular functionality and coronary flow resistance remain largely uninvestigated. Hence, the objectives of this thesis were …


Optimization Study Of A Combined Wind-Solar Farm For A Specified Demand, Venkat Siddhartha Rama Jan 2020

Optimization Study Of A Combined Wind-Solar Farm For A Specified Demand, Venkat Siddhartha Rama

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At the present time, using wind and solar energy for producing electricity in the United States is becoming cost competitive. According to Lazard’s 2019 [36] levelized cost of energy (LCOE) analysis of a number of energy sources used for producing electricity in the United States, wind and solar are cheaper than natural gas and coal. While capital, maintenance, operation, and fuel costs are included in LCOE numbers, energy source intermittency is not. Intermittency is an important issue with wind and solar energy sources, but not with natural gas or coal energy sources. Combining wind and solar energy sources into one …


Transmission Electron Microscopy Analysis Of Silicon-Doped Beta-Gallium Oxide Films Grown By Pulsed Laser Deposition, Cynthia Thomason Bowers Jan 2019

Transmission Electron Microscopy Analysis Of Silicon-Doped Beta-Gallium Oxide Films Grown By Pulsed Laser Deposition, Cynthia Thomason Bowers

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Due to the large band gap of β-Ga2O3 and recent improvements toward high quality native substrates and the ability to shallow dope epitaxial β-Ga2O3 it is an attractive material for applications in power electronic devices. Such devices require advances in the areas of thin film growth and carrier concentration control to deliver high mobility films appropriate for the device structures. Transmission electron microscopy (TEM) analysis can provide information concerning doping, crystal structure, and internal strain which will be valuable to assess the role of defects and impurities on the transport properties for feedback to optimize the bulk and epitaxial growth …


Wetting Properties Of Structured Interfaces Composed Of Surface-Attached Spherical Nanoparticles, Bishal Bhattarai Jan 2018

Wetting Properties Of Structured Interfaces Composed Of Surface-Attached Spherical Nanoparticles, Bishal Bhattarai

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In this thesis, the effects of the external pressure and surface energy on stability and wetting transition at nanotextured interfaces are studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is modeled via an array of spherical nanoparticles with controlled wettability. It was found that in the absence of external pressure, the liquid interface is flat and its location relative to the solid substrate is determined by the radius of the particle and the local contact angle. With increasing pressure on the liquid film, its interface becomes more curved and the three-phase contact line is …


Computational Modeling Of A Williams Cross Flow Turbine, Sajjan Pokhrel Jan 2017

Computational Modeling Of A Williams Cross Flow Turbine, Sajjan Pokhrel

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Hydropower is not only the most used renewable energy source in the United States, but in the world. While it is well known that large hydropower facilities, like the Hoover Dam, provide large amounts of electrical power, there is also a tremendous opportunity for hydroelectric power generation from small scale facilities that has largely been overlooked. The work being presented here studies a new cross flow turbine called the Williams Cross Flow Turbine (WCFT), which was designed to extract electric energy from low head, run-of-the-river, small hydropower sites. To spur the implementation of the WCFT in small hydropower applications, and …


Development Of Computer Program For Wind Resource Assessment, Rotor Design And Rotor Performance, Valentina Jami Jan 2017

Development Of Computer Program For Wind Resource Assessment, Rotor Design And Rotor Performance, Valentina Jami

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People understand and have seen that renewable energy has many advantages over conventional energy sources. Because of these advantages, more and more emphasis has been given to generating electrical energy with renewable sources. Among the many renewable and conventional ways currently available for a society to generate electrical power, wind turbines are one of the cheapest ways of doing this. The main objective of this thesis work is to develop a computer program that assesses the wind resource at a given location, designs a wind turbine rotor for optimum power capture for one wind speed, and analyzes the performance of …


Ab Initio Study Of The Effects Of Humidity On Perovskite Based Hybrid Solar Cell Interfaces, Shantanu Rajendra Rachalwar Jan 2017

Ab Initio Study Of The Effects Of Humidity On Perovskite Based Hybrid Solar Cell Interfaces, Shantanu Rajendra Rachalwar

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Despite the impressive success of perovskite-based hybrid solar cells, their widespread usage has been limited partially owing to stability issues under working environmental conditions. Among these, the effects of humidity are some of the most significant. Water intercalation generally degrades the material, shortens its useful life, and reduces the efficiency of photovoltaic energy conversion. Understanding the reasons for these effects can be achieved through detailed and accurate atomic-scale analysis. Here, we study water intercalation at the interfaces of perovskite-based hybrid solar cell material and TiO2 electrode. Accurate ab initio computer simulations are used to obtain structural and electronic properties. We …


Structure Stability And Optical Response Of Lead Halide Hybrid Perovskite Photovoltaic Materials: A First-Principles Simulation Study, Siddharth Narendrakumar Rathod Jan 2017

Structure Stability And Optical Response Of Lead Halide Hybrid Perovskite Photovoltaic Materials: A First-Principles Simulation Study, Siddharth Narendrakumar Rathod

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A third-generation of solar cell is based on organic-inorganic hybrid perovskite materials. These have reached up to 22.1% conversion efficiency through exponential growth just within the last decade, compared to much longer improvement times for other photovoltaic technologies. Lead halide perovskites are among the most commonly used materials in this context. Despite the relatively large number of available works on some of these materials, in particular CH3NH3PbI3, others are less investigated. Here, we focused on CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3 for assessing structure stability and optical response. Using quantum-mechanics-based first principles approaches, we calculated the optimized structures of these three materials …


Mathematical Modeling Of A P-N Junction Solar Cell Using The Transport Equations, Surjeet Singh Jan 2017

Mathematical Modeling Of A P-N Junction Solar Cell Using The Transport Equations, Surjeet Singh

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While analytical models are limited in the situations that they can simulate, they are generally easier to implement than numerical models and provide a rapid view of the variables which affect a certain quantity. Analytical models are also very useful in educational situations; such as a graduate class on photovoltaics. The modeling of the interior workings of a solar cell can be complex and involved; and some of the equations can become quite lengthy. A focus of this thesis work is the derivation of the minority carrier density and minority current density equations for a p-n junction solar cell. The …


Configuration And Electronic Properties Of The Interface Between Lead Iodide Hybrid Perovskite And Self-Assembled Monolayers In Solar Cells, Parin Divya Amlani Jan 2017

Configuration And Electronic Properties Of The Interface Between Lead Iodide Hybrid Perovskite And Self-Assembled Monolayers In Solar Cells, Parin Divya Amlani

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Hybrid perovskite photovoltaic materials are currently the most promising functional materials for solar cell applications with efficiency reaching to those of more conventional materials such as silicon. Using self-assembled monolayers between photovoltaic materials and electrodes is a method for improving the stability and functionality. Recent experiments have shown that using 4-mercaptobenzoic acid and pentafluorobenzenethiol monolayers bridging lead iodide hybrid perovskite photovoltaic materials and electrodes result in improved stability and efficiency. The details of monolayer assembly, molecular adsorption configuration, and resulting modification of electronic properties are important characteristics related to solar cell performance. These characteristics can be obtained through accurate computer …


Development Of Analytical Equations For Optimum Tilt Of Two-Axis And Single-Axis Rotating Solar Panels For Clear-Atmosphere Condition, Gaurav Subhash Gugale Jan 2016

Development Of Analytical Equations For Optimum Tilt Of Two-Axis And Single-Axis Rotating Solar Panels For Clear-Atmosphere Condition, Gaurav Subhash Gugale

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Solar Energy is a renewable energy source which is used widely in recent times. Photovoltaic panels collect the sun’s energy and convert it to electricity. Photovoltaic panels are being widely used in both domestic applications, commercial applications, and small-scale power generation applications. Photovoltaic panels are easy to install, they generate most of their power when electrical demands peak, prices of photovoltaic panels are dropping rapidly, photovoltaic panels require low maintenance, their operating costs are minimal, and they are highly suitable for remote applications. The amount of electricity produced by photovoltaic panels depends on the amount of sunlight the panel captures. …


Thermoelectric Transport And Energy Conversion Using Novel 2d Materials, Luke J. Wirth Jan 2016

Thermoelectric Transport And Energy Conversion Using Novel 2d Materials, Luke J. Wirth

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Nanomaterials hold great promise for applications in thermal management and thermoelectric power generation. Defects in these are important as they are generally inevitably introduced during fabrication or intentionally engineered to control the properties of the nanomaterials. Here, we investigate how phonon-contributed thermal conductance in narrow graphene, boron nitride (BN), and silicene nanoribbons (NRs), responds to the presence of a vacancy defect and the corresponding geometric distortion, from first principles using the non-equilibrium Green's function method. Analyses are made of the geometries, phonon conductance coefficients, and local densities of states (LDOS) of pristine and defected nanoribbons. It is found that hydrogen …


Computer Modeling Of A Solar Thermal System For Space Heating, Dhananjay D. Deshpande Jan 2016

Computer Modeling Of A Solar Thermal System For Space Heating, Dhananjay D. Deshpande

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Most applications of flat plate, low-temperature solar thermal panels are for water heating, such as producing domestic hot water or raising the temperature of swimming pools. This is reasonable given that the large masses of water present in these systems inherently provide built-in thermal energy storage so that a separate energy storage tank does not have to be purchased. For a space heating system, extra thermal energy storage generally has to be purchased and is a detriment to the economics of these systems. Despite the economic drawbacks of solar thermal space heating, this thesis focuses on the size of thermal …


A Computational Study Of A Photovoltaic Compound Parabolic Concentrator, William M. Vance Jan 2015

A Computational Study Of A Photovoltaic Compound Parabolic Concentrator, William M. Vance

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Routines have been written and added to the Wright State developed solar system simulation program called Solar_PVHFC to model incident solar radiation for a compound parabolic concentrator (CPC) that uses solar panels (photovoltaic panels) to produce electrical energy. Solar_PVHFC is a program that models a solar energy system composed of solar panels to produce electricity from the sun, hydrogen storage tanks to chemically store the energy produced by the solar panels, and fuel cells to convert between electrical and chemical energy when required. Solar_PVHFC features several adjustable parameters to model a solar panel, hydrogen storage, and fuel cell system. Now …


Verification And Validation Of A Transient Heat Exchanger Model, Jayme Lee Carper Jan 2015

Verification And Validation Of A Transient Heat Exchanger Model, Jayme Lee Carper

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A statistical based verification and validation process is applied to the transient modeling of a shell and tube heat exchanger. A generic model of a heat exchanger was developed based on first principles as a sub-system of a larger thermal system model. This model was originally created without any experimental data, as it was not readily available. To provide the data necessary to apply the validation process, a thermal emulator was designed and built that allowed control of all system inputs to the heat exchanger, while also providing the instrumentation to record all required data. A wide test matrix was …


Testing Of Two Novel Semi-Implicit Particle-In-Cell Techniques, Trenton J. Godar Jan 2014

Testing Of Two Novel Semi-Implicit Particle-In-Cell Techniques, Trenton J. Godar

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PIC (Particle-in-cell) modeling is a computational technique which functions by advancing computer particles through a spatial grid consisting of cells, on which can be placed electric and magnetic fields. This method has proven useful for simulating a wide range of plasmas and excels at yielding accurate and detailed results such as particle number densities, particle energies, particle currents, and electric potentials. However, the detailed results of a PIC simulation come at a substantial cost of computational requirement and the algorithm can be susceptible to numerical instabilities. As processors become faster and contain more cores, the computational expense of PIC simulations …


Synthesis And Characterization Of Graphene Oxide/Sulfur Nanocomposite For Lithium-Ion Batteries, Aaron Joseph Blake Jan 2013

Synthesis And Characterization Of Graphene Oxide/Sulfur Nanocomposite For Lithium-Ion Batteries, Aaron Joseph Blake

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The growing need for clean and efficient energy storage systems has recently peaked due to concerns of climate change and increased global energy consumption. However, efficiently integrating renewable resources such as solar and wind energy into society will require a complex electrical energy storage (EES) system capable of storing and expending significant amounts of energy. A battery based on the lithium/sulfur couple can yield a theoretical specific energy of 2600Wh/kg, which is about five times higher than that offered by present Li-ion batteries, and hence, is a promising and attractive technology. Despite recent developments in addressing various issues inherent to …


Computational Modeling Of Graphene Oxide Exfoliation And Lithium Storage Characteristics, Reza Mortezaee Jan 2013

Computational Modeling Of Graphene Oxide Exfoliation And Lithium Storage Characteristics, Reza Mortezaee

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Graphene oxide is a two dimensional material obtained by adsorption of oxygen or oxygen-containing groups on graphene. Stacked layers of graphene oxide constitute graphite oxide. These materials have various applications such as a source material for graphene production, transport support for electron microscopy, flexible organic photovoltaic cells and use in Li-ion batteries. Generation of exfoliated graphene oxide from a graphite oxide precursor is achieved relatively easily in solution as compared to graphene exfoliation. In this study we investigate the details of the graphene oxide exfoliation procedure in solution by calculating the Gibb's free energies and reaction rates. We consider two …


Design And Fabrication Of An Eddy Current Brake Dynamometer For Efficiency Determination Of Electric Wheelchair Motors, Wesley Brin Jan 2013

Design And Fabrication Of An Eddy Current Brake Dynamometer For Efficiency Determination Of Electric Wheelchair Motors, Wesley Brin

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Electric wheelchairs have a considerable impact on improving the quality of life for the millions of disabled persons around the world. These modern pieces of technology offer freedom and mobility for disabled persons to interact with the world outside of their homes. The goal of this project is to assist in advancements of conventional electric wheelchairs. This includes replacing the heavy, bulky, and inefficient lead acid batteries and worm gear drive systems with lithium-ion batteries and wheel hub motors in order to decrease weight and size, and increase efficiency. This master thesis research is focused on designing, fabricating, and testing …


Commercial Program Development For A Ground Loop Geothermal System: Energy Loads, Gui, Turbulent Flow, Heat Pump Model And Grid Study, Paul A. Gross Ii Jan 2011

Commercial Program Development For A Ground Loop Geothermal System: Energy Loads, Gui, Turbulent Flow, Heat Pump Model And Grid Study, Paul A. Gross Ii

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The use of the earth's thermal energy to heat and cool building space is nothing new; however, the heat transfer approximations used in modeling geothermal systems, leave uncertainty and lead to over sizing. The present work is part of a Wright State effort to improve the computer modeling tools used to simulate ground loop geothermal heating and cooling systems. The modern computer processor has equipped us with the computation speed to use a finite volume technique to solve the unsteady heat equation with hourly time steps for multi-year analyses in multiple spatial dimensions. Thus we feel there is more need …


Commercial Program Development For A Ground Loop Geothermal System: G-Functions, Commercial Codes And 3d Grid, Boundary And Property Extension, Kyle L. Hughes Jan 2011

Commercial Program Development For A Ground Loop Geothermal System: G-Functions, Commercial Codes And 3d Grid, Boundary And Property Extension, Kyle L. Hughes

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The rise in fossil fuel consumption and green house gas emissions has driven the need for alternative energy and energy efficiency. At the same time, ground loop heat exchangers (GLHE) have proven capable of producing large reductions in energy use while meeting peak demands. However, the initial cost of GLHEs sometimes makes this alternative energy source unattractive to the costumer. GLHE installers use commercial programs to determine the length of pipe needed for the system, which is a large fraction of the initial cost. These commercial programs use approximate methods to determine the length of pipe mainly due to their …