Chemical Engineering Commons^™

Ansys Discovery And Fluent Files For Modeling A Hydrocyclone With Scco2 And Coal Fly Ash, Isaiah Morones, Catherine Brewer

Chemical & Materials Engineering: Datasets

No abstract provided.

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 …

A C++ Library For Turbulent Mixing Simulation Using Hierarchical Parcel Swapping (Hips), Masoomeh Behrang, Tommy Starick, Heiko Schmidt, David O. Lignell

Faculty Publications

Turbulence models are crucial for simulating flows at all scales, capturing both large-scale structures and small-scale mixing. Software libraries that implement such models should support modular integration, customization, and scalability across different simulation frameworks. This paper presents Hierarchical Parcel Swapping (HiPS), a C++ library documented with Doxygen and available on GitHub. HiPS supports both mixing and reactions and can be used as a standalone model or as a subgrid model in CFD simulations. The code includes examples for users to run it as a standalone model. Additionally, considerations for using it as a subgrid model are provided.

Reweighting Configurations Generated By Transferable, Machine Learned Models For Protein Sidechain Backmapping, Jacob Monroe

Chemical Engineering Faculty Publications and Presentations

Multiscale modeling requires the linking of models at different levels of detail, with the goal of gaining accelerations from lower fidelity models while recovering fine details from higher resolution models. Communication across resolutions is particularly important in modeling soft matter, where tight couplings exist between molecular-level details and mesoscale structures. While multiscale modeling of biomolecules has become a critical component in exploring their structure and self-assembly, backmapping from coarse-grained to fine-grained, or atomistic, representations presents a challenge, despite recent advances through machine learning. A major hurdle, especially for strategies utilizing machine learning, is that backmappings can only approximately recover the …

Integrating Medical Plastic Waste Pyrolysis And Circular Economy For Environmental Sustainability, Attia Attia, Mohamed Bassyouni Prof., Reem Nasser Eng., Moataz El-Bagoury Eng., Islam Shaker Eng., Yasser Elhenawy Prof., Dina Aboelela Dr.

Biochemical Engineering

A critical assessment of pyrolysis technologies and reactor designs was discussed, highlighting various reactor configurations. This study explored the influence of catalysts, temperature, heating rate, and residence time on the pyrolysis process, and addressed their effects on product distribution and composition. Safety considerations and strategies for mitigating the potential environmental impacts of pyrolysis were presented. Comparative analyses of the environmental impacts of traditional waste disposal methods versus pyrolysis-based approaches provided insights into the potential reduction of greenhouse gas emissions and other pollutants. The circular economy approach was explored in the context of medical plastic waste pyrolysis. The potential for closing …

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) …

Ignis: A One-Dimensional Laminar Flame Code, Jansen P. Berryhill, Jacob K. Spinti, David O. Lignell

Faculty Publications

Laminar flame codes have an important role in combustion modeling. They can provide a fundamental understanding of flame dynamics and provide a basis for building subgrid scale models in turbulent flow simulations. This paper presents Ignis, an open-source laminar flame code with the capability to offload submodels, like soot formation and radiation, using external packages and libraries. Ignis is written in C++, is documented with Doxygen, and is available on GitHub. It contains three different flame formulations: diffusion flames, premixed flames, and laminar flamelets solved in the mixture fraction coordinate. An option to facilitate creation of a diffusion flame table …

Cybersecurity, Image-Based Control, And Process Design And Instrumentation Selection, Dominic Messina, Akkarakaran Francis Leonard, Ryan Hightower, Kip Nieman, Renee O'Neill, Paloma Beacham, Katie Tyrrell, Muhammad Adnan, Helen E. Durand

Chemical Engineering and Materials Science Faculty Research Publications

Within an Industry 4.0 framework, a variety of new considerations are of increasing importance, such as securing processes against cyberattacks on the control systems or utilizing advances in image processing for image-based control. These new technologies impact relationships between process design and control. In this work, we discuss some of these potential relationships, beginning with a discussion of side channel attacks and what they suggest about ways of evaluating plant design and instrumentation selection, along with controller and security schemes, particularly as more data is collected and there is a move toward an industrial Internet of Things. Next, we highlight …

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 …

Simulation Of Heat And Mass Transfer In A Refractance Window Dryer For Aloe Vera Gel, A. Shahraki, M. Khojastehpour, M. R. Golzarian, E. Azarpazhooh

Research outputs 2022 to 2026

Introduction Drying is one of the oldest methods of food preservation. To increase the efficiency of heat and mass transfer while maintaining product quality, the study of the drying process is crucial scientifically and meticulously. It is possible to conduct experimental tests, trial and error, in the drying process. However, this approach consumes time and cost, with a significant amount of energy resources. By harnessing available software and leveraging technological advancement to develop a general model for drying food under varying initial conditions, the drying process can be significantly optimized. Materials and Methods This study was conducted with the aim …

Integrating Galectin-3 Into A Computational Model Of Cardiac Fibrosis Progression, Adam Pieratt

Chemical Engineering Undergraduate Honors Theses

Cardiac fibrosis, a large contributor to heart failure, is the excessive accumulation of extracellular matrix in response to stress or injury. There are no approved treatments for cardiac fibrosis, and targeting specific species involved creates complex problems for drug development, so a computational model of the cardiac fibroblast signaling network can be used to observe the interactions involved in the progression of cardiac fibrosis. In this paper, a new protein called galectin-3 is integrated into this existing model, and connections are established to expand the coverage of the network. The additions are described, simulated using Netflux biological system simulation software, …

Equation-Based And Data-Driven Modeling: Open-Source Software Current State And Future Directions, Lagrande Gunnell, Bethany Nicholson, John Hedengren

Faculty Publications

A review of current trends in scientific computing reveals a broad shift to open-source and higher-level programming languages such as Python and growing career opportunities over the next decade. Open-source modeling tools accelerate innovation in equation-based and data-driven applications. Significant resources have been deployed to develop data-driven tools (PyTorch, TensorFlow, Scikit-learn) from tech companies that rely on machine learning services to meet business needs while keeping the foundational tools open. Open-source equation-based tools such as Pyomo, CasADi, Gekko, and JuMP are also gaining momentum according to user community and development pace metrics. Integration of data-driven and principles-based tools is emerging. …

A Review On Membrane Fouling Prediction Using Artificial Neural Networks (Anns), Waad H. Abuwatfa, Nour Al Sawaftah, Naif Darwish, William G. Pitt, Ghaleb A. Husseini

Faculty Publications

Membrane fouling is a major hurdle to effective pressure-driven membrane processes, such as microfiltration (MF), ultrafiltration (UF), nanofiltration (NF), and reverse osmosis (RO). Fouling refers to the accumulation of particles, organic and inorganic matter, and microbial cells on the membrane’s external and internal surface, which reduces the permeate flux and increases the needed transmembrane pressure. Various factors affect membrane fouling, including feed water quality, membrane characteristics, operating conditions, and cleaning protocols. Several models have been developed to predict membrane fouling in pressure-driven processes. These models can be divided into traditional empirical, mechanistic, and artificial intelligence (AI)-based models. Artificial neural networks …

Topological Interpolation Method For Modeling Dynamic Systems, Isamiddin Xakimovich Siddikov, Dilnoza Maxamadjanovna Umurzakova

Chemical Technology, Control and Management

The method of simulation structural-complex continuous-discrete control systems is discussed. For simulation and calculation of dynamic processes in continuous-discrete systems topological interpolation method is proposed, based on application of hybrid methods of space of state variables and interpolation of signals. The essence of the method is that the dynamics of the investigated system, considered at the final interval, is broken down into subintervals, on each of which the processes are described by linear ordinary system differential equations. The computational efficiency of the proposed method was evaluated by comparison with standard methods such as the Runge-Kutta-Merson method. The use of this …

Dpd Guided Insight On The Formation Process Of Polyethersulfone Membranes By Nonsolvent Induced Phase Separation And The Effects Of Additives, Eric Ledieu

Graduate Theses and Dissertations

Dissipative particle dynamics (DPD), a coarse grain simulation method, was applied to the membrane formation process of non-solvent induced phase separation (NIPS) to gain further insight on the mechanism of certain variables and how they affect the final morphology. NIPS involves two solutions, an organic polymer dissolved in an organic solvent colloquially called the dope and an aqueous coagulation bath, brought into contact with one another. The solvents then mix, causing the polymer to fall out of solution as an asymmetric membrane with a dense surface layer and a more open subsurface layer in response to the decreasing solubility. Polyethersulfone …

Sootlib: A Soot Model Library For Combustion Simulation, Victoria B. Stephens, Joshua Bedwell, Alex J. Josephson, Keturah Oldham, David O. Lignell

Faculty Publications

Soot formation in combustion is an important process that affects radiative heat transfer, flame temperatures, and emissions with health and environmental impacts. Soot formation involves complex chemistry for nucleation, growth, oxidation, and coagulation processes. The soot particles vary widely in size and accurate modeling requires representation of the particle size distribution (PSD). Modeling soot is not trivial, and is only one of several physical processes active in combustion systems. This paper presents a software package called SootLib, which is an open-source library for modeling soot formation and other aerosol systems. SootLib is written in C++, is documented with Doxygen, and …

Modeling And Simulation Of A Process That Converts Ethane To Ethylene And Ethylene To Low Density Polyethylene, Ernest Bosire Mokaya

Graduate Theses, Dissertations, and Problem Reports (ETD)

Ethylene is a critical feedstock and a major building block in the petrochemical industry that is used in synthesizing important products like polyethylene, ethanol, ethylene oxide, ethylene dichloride and ethylbenzene. With increasing demand of plastics, production of ethylene and subsequently polyethylene has increased globally. This thesis conducts the modeling and simulation of an integrated process that utilizes ethane as the primary feedstock to produce ethylene and the subsequent polymerization of ethylene to low-density polyethylene (LDPE). The process combines two different processes into one integrated process: (1) conversion of ethane to ethylene and (2) conversion of ethylene to LDPE. First, a …

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 …

Mathematical Model For Sei Growth Under Open-Circuit Conditions, Shiv Krishna Madi Reddy, Wei Shang, Ralph E. White

Faculty Publications

A solid electrolyte interphase (SEI) growth model is developed in a mixed mode that contains solvent diffusion through the SEI layer and corresponding solvent reduction kinetics at the SEI/electrode interface. The governing equations are solved by the Landau transformation, which makes the moving layer fixed to predict the open circuit potential, SEI layer thickness, and capacity loss. The estimated parameters fitted with experimental data from the literature are computed using COMSOL and MATLAB. Results show that the mixed mode model predicts lower capacity loss and thinner SEI layer due to its growth under open circuit conditions than previously reported by …

The Optimization Of Failure Risk Estimation On The Uniform Corrosion Rate With A Non-Linear Function, Fernanda Hartoyo, Jaka Fajar Fatriansyah, Imam Abdillah Mas'ud, Farhan Rama Digita, Hanna Ovelia, D. Rizal Asral

Journal of Materials Exploration and Findings

Failures in the oil and gas pipeline system are conditions that must be avoided and anticipated because the losses due to the failures can occur at a very high level. Internal corrosion is one of the significant causes of the failures in pipeline systems. In addition, this type of corrosion is due to the high content of carbon dioxide and other corrosive substances in crude oil and natural gas. Therefore, an optimal inspection scheduling system is required to prevent the possibility of pipeline failures due to corrosion and to avoid any overspending on the budget due to excessive inspection scheduling. …

Designing The Electrode Geometry And Electrolyte To Enhance The Product Selectivity And Activity In Carbon Dioxide Electroreduction, Samaneh Sharifi Golru

Dissertations, Theses, and Capstone Projects

Excessive utilization of the fossil fuels due to the rapid growth of the global population has resulted in a dramatic increase in the carbon dioxide (CO₂) level in the atmosphere which is the main reason for global warming and climate change. Therefore, green technologies are in high demand to develop carbon-neutral energy cycles. In this regard, CO₂ electroreduction (CO2ER) has been proposed as a promising approach for CO₂ utilization. CO2ER can mitigate the CO₂ level in the atmosphere as well as produce value-added chemicals and fuels at ambient conditions. Despite the benefits of CO_{2 …}

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.

The Impact Of Micro Porous Layer On Liquid Water Evolution Inside Pemfc Using Lattice Boltzmann Method, Mitchell Sepe, P. Satjaritanun, I. V. Zenyuk, N. Tippayawong, Sirivatch Shimpalee

Faculty Publications

Proton exchange membrane fuel cells (PEMFCs) require a gas diffusion layer to aid in fuel transport to the catalyst sites. A microporous layer (MPL) is often added to the GDL to improve liquid saturation inside gas diffusion media. In this work, the lattice Boltzmann method was applied to four GDL samples with the addition of an MPL. Three injection orientations were used to study liquid evolution through the samples. Each orientation used four different injection pressures, ranging from 5,000 Pa to 8,000 Pa. Saturation data for GDL samples with and without an MPL were compared. Results showed that when adding …

Predicting Tight Junction Formation Via Claudin Chimeras, Patrick Matthew Marsch

Theses - ALL

Tight junctions are vital to epithelial and endothelial barrier functions aiding in ion transport and preventing toxins from crossing into paracellular space. Claudins, made of four transmembrane helices and two extracellular loops, are a major part of the assembly of tight junctions along with other transmembrane proteins. The dimer interactions of two members of the 27-known members of the claudin family—claudin-2 and claudin-4—were analyzed. We created claudin chimera by switching claudin 2’s extracellular loops with claudin 4’s. The chimeras were analyzed using molecular dynamic simulations by comparing them to the natural claudins. This analysis provided new insight into the assembly …

Resolving Anodic Current And Temperature Distributions In A Polymer Electrolyte Membrane Water Electrolysis Cell Using A Pseudo-Two-Phase Computational Fluid Dynamics Model, J. Lopata, Z. Kang, J. Young, G. Bender, J. W. Weidner, H-S. Cho, Sirivatch Shimpalee

Faculty Publications

Expanding upon our prior experimental work, we constructed a three-dimensional model of a polymer electrolyte membrane water electrolyzer using computational fluid dynamics. We applied the assumption of pseudo-two-phase flow, the flow of two phases with equal velocity. Experimental data were used to obtain parameters and to determine the conditions under which this model was valid. Anodic distributions of current density, temperature, liquid saturation, and relative humidity were obtained at various flow rates. The overall current density and temperature difference from inlet to outlet at the anode agreed strongly with experimental measurements under most circumstances. This verification allowed us to further …

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 …

Cyclic Sequential Adsorption Desorption/Thermal-Catalytic Oxidation Of Volatile Organic Compounds: Material Development, Process Advancement/Improvement, And Numerical Modeling, Simulation And Optimization, Busuyi Ojo Adebayo

Doctoral Dissertations

"Volatile organic compounds (VOCs) are a group of useful organic chemicals but when emitted have contributed to air pollution. They affect human health, cause environmental degradation and contaminate our waters and soils, so they need to be controlled. When they exist in dilute concentrations, abatement becomes challenging, thus requiring advanced abatement methods, e.g., sequential adsorption desorption/thermal-catalytic oxidation process. The overall goal of this research was to abate dilute streams of VOCs via the process. The specific objectives were to 1) develop novel adsorbent/catalyst dual-function materials (DFMs) for the process, 2) improve the operability of a one-bed-one-column reactor configuration for the …

Structural – Parametric Analysis And Synthesis Of Glass Furnace Condition Observer, Utkir Uktam O‘G‘Li Kholmanov

Chemical Technology, Control and Management

A modified Kalman filter of the glass cooking process is synthesized, taking into account perturbations in the form of a sequence of colored noises. The possibility of expanding this filter by noise filters to improve functioning in the presence of low-frequency disturbances is studied and a corresponding estimation scheme with additional noise filters is proposed. The results of the simulation allow us to assume that low-frequency disturbances in the glass furnace act at the input and affect the state of the control object.