Thermodynamics Commons^™

Predicting Simulation Times For Multiphase Thermal-Hydraulic Models, Andrew Yule, Andrew Taylor

SMU Data Science Review

Addressing the challenge of computationally intensive OLGA

simulations in the oil and gas industry, a machine learning framework is

developed for accurate runtime prediction. A specialized feature extraction

pipeline identifies key parameters—such as simulation time, time step,

number of branches, and section count—from OLGA input files that serve as

high-impact predictors. Multiple predictive models, including regression,

tree-based ensembles, and neural networks, are implemented to validate

accuracy and robustness. Results reveal that prioritizing simulations based on

predicted runtimes optimizes licensing resources and reduces operational

costs, making real-time scheduling more efficient. This research demonstrates

the effectiveness of data-driven runtime prediction in enhancing …

Modeling And Simulation Of A Process For Upcycling Of Low-Density Polyethylene Plastic Waste To Ethylene, Xiaoyan Wang

Graduate Theses, Dissertations, and Problem Reports (ETD)

Ethylene is one of the most widely produced petrochemicals, with an estimated global output of 180 million metric tons in 2022. Approximately 82 million metric tons of ethylene are used annually for plastic production, primarily for polyethylene (PE), as well as polypropylene (PP) and polyvinyl chloride (PVC). The CO₂ emissions associated with PE production were approximately 14 million metric tons in 2022. Globally, an estimated 70 million metric tons of PE are produced and consumed each year, with the majority (~79%) ending up in landfills or the environment.

This project proposes a novel process in which waste low-density polyethylene (LDPE) …

Constant-Ph Molecular Dynamics At Inorganic Interfaces: Adding A New Dimension To Simulations Of Interfacial Phenomena., Ted Kalbfleisch

Electronic Theses and Dissertations

This dissertation explores the application of novel molecular dynamics simulation methods to better understand complex systems, with a particular focus on silica materials and protein interactions. Silica materials, known for their versatile surface and solution chemistries, play critical roles in catalysis, chromatography, and wastewater treatment. Despite their widespread use, the molecular-level interactions between silica surfaces and their environments remain poorly understood. To address this knowledge gap, we employed λ-dynamics enabled constant pH molecular dynamics to dynamically model protonation and deprotonation events on silica surfaces. Traditional experimental techniques such as x-ray crystallography, NMR, and cryo-EM are inadequate for probing structures in …

Evaluating Electrification Of Fossil Fuel-Fired Boilers For Decarbonization Using Discrete Event Simulation, Nahian Ismail Chowdhury

Graduate Theses, Dissertations, and Problem Reports (ETD)

Decarbonizing fossil fuel usage is crucial in mitigating the impacts of climate change. CO2, which comprises the major portion of greenhouse gas, is emitted from burning fossil fuels. One of the significant sources of fossil fuel user is industrial process heating, and most of the heating in industrial processes is achieved through boilers. Electrification is a promising solution for decarbonizing these boilers, as it enables renewable energy sources to generate electricity, which can then be used to power the electric boilers. The electrification of boilers can reduce greenhouse gas emissions, improve air quality, and increase energy efficiency. However, it requires …

Cfd Modeling Of Smoke Movement In An Atrium, Robin Wu

UNLV Theses, Dissertations, Professional Papers, and Capstones

The purpose of this paper is to better understand the behavior of smoke movement in an atrium. Thus gives first responders and civilians in and out of building a better understanding

With the advancements of modern technology, computers and softwares make simulation models possible such as fire models to simulate fire and smoke movements. In this paper, a computational fluid dynamic (CFD) software Fire Dynamic Simulator (FDS) is used to conduct a series of atrium tests to investigate the effectiveness of smoke exhaust systems. FDS solves the Navier-Stokes equations appropriate for low speed flows (Ma < 0.3) with an emphasis on smoke, heat transport and CO2 concentrations from fires. The default turbulence model used in FDS simulation is the Large Eddy Simulation (LES), which is the solution of Navier-Stokes equations at low speed.

The compartment tested was 9 …

Thermophotovoltaic Devices: Combustion Chamber Optimization And Modelling To Maximize Fuel Efficiency, Arnold Chris Toppo, Ernesto Marinero, Zhaxylyk Kudyshev

The Summer Undergraduate Research Fellowship (SURF) Symposium

Currently, 110 billion cubic meters of natural gas (primarily methane), a potent greenhouse gas, are flared off for environmental and safety reasons. This process results in enough fuel to provide the combined natural gas consumption of Germany and France. The research team developed a thermophotovoltaic device to convert thermal energy to electricity at a high efficiency using proprietary emitters and combustion system. With the current focus being fuel efficiency and the combustion process, the assembly was simulated using ANSYS Fluent modelling software and the following parameters were optimized: air/fuel ratios, flow rates, and inlet sizes. Simultaneously the heat transfer across …

Aspen Plus Simulation Of Biomass Gasification In A Steam Blown Dual Fluidised Bed, Wayne Doherty, Anthony Reynolds, David Kennedy

Book/Book Chapters

The efficient utilisation of biomass resources is of utmost importance. Biomass gasification offers much higher efficiencies than combustion. Gasification is a process in which a fuel is converted to a combustible gas (syngas). A dual fluidised bed gasifier known as the fast internally circulating fluidised bed (FICFB) was selected. It has been demonstrated at industrial scale and data is readily available for model validation. An Aspen Plus model was developed to simulate the FICFB gasifier. The model is based on Gibbs free energy minimisation and the restricted equilibrium method was used to calibrate it. The model has been validated and …

Using Thermally Coupled Reactive Distillation Columns In Biodiesel Production, Nghi Nguyen, Yaşar Demirel

Yaşar Demirel Publications

Production of ethyl dodecanoate (biodiesel) using lauric acid and methanol with a solid acid catalyst of sulfated zirconia is studied by using two distillation sequences. In the first sequence, the methanol recovery column follows the reactive distillation column. In the second sequence, the reactive distillation and methanol recovery columns are thermally coupled. Thermally coupled distillation sequences may consume less energy by allowing interconnecting vapor and liquid streams between the two columns to elminate reboiler or condenser or both. Here we study the thermally coupled side-stripper reactive distillation and eliminate the condenser of the reactive distillation column. Both the sequences are …

Simulation Of A Tubular Solid Oxide Fuel Cell Stack Operating On Biomass Syngas Using Aspen Plus, Wayne Doherty, Anthony Reynolds, David Kennedy

Articles

A tubular solid oxide fuel cell (SOFC) stack was modelled and its operation on biomass syn-gas was investigated. The objective of this work was to develop a computer simulation model of a biomass gasification-SOFC (BG-SOFC) system capable of predicting performance under various operating conditions and using diverse fuels. The stack was modelled using Aspen Plus and considers ohmic, activation and concentration losses. It was validated against published data for operation on natural gas. Operating parameters such as fuel and air utilisation factor U_f and U_a, current density j and steam to carbon ratio STCR were varied and …

Simulation Of Corn Stover And Distillers Grains Gasification With Aspen Plus, Ajay Kumar, Hossein Noureddini, Yaşar Demirel, David Jones, Milford Hanna

Yaşar Demirel Publications

A model was developed to simulate the performance of a lab‐scale gasifier and predict the flowrate and composition of product from given biomass composition and gasifier operating conditions using Aspen Plus software. Mass balance, energy balance, and minimization of Gibbs free energy during the gasification were applied to determine the product gas composition. Carbon conversion efficiency and tar content were provided to the model as inputs as these could not be predicted by the model based on minimization of Gibbs free energy. Experiments for validation of the model were performed on a lab‐scale fluidized bed gasifier using corn stover and …

Simulation Of A Tubular Solid Oxide Fuel Cell Stack Operating On Biomass Syn-Gas Using Aspen Plus, Wayne Doherty, Anthony Reynolds, David Kennedy

Articles

A tubular solid oxide fuel cell (SOFC) stack is modelled and its operation on biomass syn-gas is investigated. The objective of this work is to develop a computer simulation model of a biomass gasification-SOFC (BG-SOFC) system capable of predicting performance under various operating conditions and using diverse fuels. The stack is modelled using Aspen Plus and considers ohmic, activation and concentration losses. It is validated against published data for operation on natural gas. Operating parameters such as fuel and air utilisation factor (U_f and U_a), current density (j) and steam to carbon ratio ( …

A Mathematical Model And Simulation Of Natural Circulation Loop Thermalhydraulics, Nihad E. Daidzic

Aviation Department Publications

In this work, a simple, nonlinear, seventh-order mathematical model with lumped parameter analysis of the thermalhydraulic processes in a natural circulation steam boiler loop is presented. Digital simulation has been performed in order to predict open loop transients in severe accidental situations. Parts of the circulation loop such as the steam drum, downcomer, and riser were modelled separately on the basis of the integral balance equations. The two-phase flow in the steam drum and in the riser was modelled with the aid of a homogeneous-equilibrium, two-phase flow model. Special care was taken to ensure the stability of the numerical scheme, …