Other Chemical Engineering 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 …

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 …

Castor Oil Conversion To Biodiesel: A Process Simulation Study, Yaser M. Asal Mr, Islam M. Al-Akraa, Ahmad M. Mohammad, Razan Aymen

Chemical Engineering

The aim of this study is to highlights the importance to shift from the use of traditional fossil fuels to biodiesel as a clean energy source. A simulation study has been conducted using ASPEN HYSIS software for the biodiesel production form castor oil. The simulation was run and the properties of the produced biodiesel were highlighted. The optimum conditions resulted in 88 % conversion.

Design And Analysis Of A Process To Convert Methanol Into Dimethyl Ether, Elisa M. White

Honors Theses

A recent economic downturn led to the loss of a contract for a company that sells methanol. The company has two options to recover some of the profit lost from the contract termination. One option is to sell the excess methanol at the spot market price, and the second option is to implement a process to convert the excess methanol into dimethyl ether. This project investigated the implementation of a process to convert the methanol from the lost contract into dimethyl ether. The process was simulated in AVEVA Process Simulation to estimate the size of equipment needed. A toller provided …

Design, Analysis, And Optimization Of A Process To Produce Dimethyl Ether From Methanol, Thomas Mathwig

Honors Theses

The company that the engineering team works for is facing a contract loss with one of its customers of methanol. To avoid economic losses, a process has been proposed for converting the unused methanol to dimethyl ether (DME) through a dehydration reaction. After a preliminary simulation of the base case and optimization of the distillation column, an Equivalent Annual Operating Cost (EAOC) of $140,000 was calculated for the column. The EAOC was the sum of the annualized capital investment and the annual operating cost. Determining the process to be worth pursuing, a Toller was brought in to provide rental equipment …

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 …

Heat Transfer Mechanisms In Water-Based Nanofluids., Masoudeh Ahmadi

Electronic Theses and Dissertations

Nanofluids are a class of heat transport fluids created by suspending nano-scaled metallic or nonmetallic particles into a base fluid. Some experimental investigations have revealed that the nanofluids have remarkably higher thermal conductivities than those of conventional pure fluids and are more suited for practical application than the existing techniques of heat transfer enhancement using millimeter and/or micrometer-sized particles in fluids. Use of nanoparticles reduces pressure drop, system wear, and overall mass of the system leading to a reduction in costs over existing enhancement techniques. In this work, the heat transfer coefficient is determined experimentally using copper oxide (CuO) based …