LAPSE

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Records with Type: Conference Presentation
Illustrating Molecular-Level Phenomena and Molecular Simulation Techniques with Commonly Used Software
Rachel Getman
August 24, 2019 (v1)
Subject: Education
Keywords: Chemical Reaction Engineering, Intermolecular Forces, Matlab, Microsoft Excel, Molecular simulations, Molecular-level phenomena, Monte Carlo, Python, Quantum Simulations, WebMO
While topics in the chemical engineering curriculum generally involve the macroscale, e.g., focusing on process design and optimizations, many of the grand challenges facing chemical engineers today involve molecular level chemistry. Having an appreciation for molecular-level phenomena will better prepare chemical engineers to handle problems in energy, water, food, catalysis, advanced materials, and other fields. In this presentation, we discuss homework/project problems that we have developed for use in the Material and Energy Balances, Separations, Kinetics, and Thermodynamics courses that explore molecular level phenomena and molecular-level simulation approaches. Specifically, these problems focus on intermolecular interactions, connections between molecular configurations and macroscopic observables, how molecular level properties control material performance, and simulation strategies that enable exploration of the molecular level. An aim of the assignments is to demonstrate sim... [more]
Scaling Relations in Modular Process Design
Michael Baldea, Burke A. Snowden, Tam T. Do, Calvin Tsay
August 6, 2019 (v1)
Keywords: Process Design, Process Modularization
This presentation deals with the issue of modularization of chemical plants, defined in the sense of designing smaller-capacity facilities (“modules”) that could be used to process geographically-distributed resources or serve distributed customers. Using established scaling relations, it is demonstrated that technologies that scale up well (i.e., for which capital cost increases sublinearly with capacity) scale down poorly, and vice versa. A further analysis of scale-down and modularization is carried out from the perspective of scaling of individual unit operations and their contribution to the plant cost stack. Following the same line of reasoning, it is shown that units that scale down well will scale up poorly and vice-versa. On this basis, it is argued that scaling relations can be used not only to guide the design of modular processes based on existing technology, but also to direct research towards new designs that alleviate the cost problems associated with units that have poo... [more]
Graphical User Interfaces as Chemical Engineering Educational Tools in University and Informal Learning Environments
Ashlee N. Ford Versypt
July 30, 2019 (v1)
Subject: Education
Keywords: Computational science, Curriculum, Education, Graphical user interface, Modelling, STEM Outreach
This presentation discusses the development and use of graphical user interfaces (GUIs) as cyber-assisted educational tools for instructing and engaging undergraduate chemical engineering students, training graduate students for computational research in science and engineering, and introducing lay audiences to chemical engineering concepts in informal learning environments outside of the classroom. A GUI encapsulates computational software within a visual environment where users can provide interactive input through brief text or point-and-click controls and display query or simulation results through an automated process without needing to learn a programming language or specific commands. MATLAB and Python are two popular software environments for science and engineering used in many university chemical engineering programs worldwide. Both provide excellent user support for rapid development of professional-quality GUIs by engineering educators, academic researchers, and science and... [more]
Toward Integrating Python Throughout the Chemical Engineering Curriculum: Using Google Colaboratory in the Classroom
Alexander Dowling
July 21, 2019 (v2)
Subject: Education
Keywords: Active Learning, Cloud Computing, Data Analysis, Numerical Methods, Python, Statistics, Undergraduate
Computing and data science skills are without doubt extremely valuable for modern (chemical) engineers. Big data, machine learning, predictive modeling, decision science and similar terms are ever-present in job posting, scientific literature, funding announcements, and popular news. Yet, many chemical engineers lack a background in the fundamentals of computer programming, applied statistics, and mathematical modeling for problem solving. Often, student excitement in data-centric topics manifest through self-study with tutorials, extracurricular projects, and online classes whereby students assemble a toolbox of skills but do not learn the fundamentals that transcend each technique.

In this contribution, I will discuss our ongoing efforts at the University of Notre Dame to create a coherent, integrated strategy for computing and data analysis in the undergraduate curriculum. A key focus is retooling the sophomore-level “Numerical and Statistical Analysis” course (required) to provi... [more]
Modernizing the Undergraduate Process Design Curriculum
Thomas Alan Adams II
July 20, 2019 (v1)
Subject: Education
Keywords: Curriculum, Education, Modelling, Process Design, Process Synthesis, Simulation
In this talk, I give an overview of the chemical engineering curriculum at McMaster University as it relates to the 1.5 year process design sequence. The courses outside the design sequence were recently restructured and redesigned to create an environment with more modelling and algorithmic thinking/algorithmic problem solving. This includes a statistics course and a big data / machine learning course. The end result is that the design sequence is able to focus on state of the art tools and methods for process design because students receive many fundamental principles before the design sequence begins.
Systems Design of a Petroleum Coke IGCC Power Plant: Technical, Economic, and Life cycle Perspectives
Ikenna Joseph Okeke, Thomas A Adams II
July 12, 2019 (v1)
Keywords: Carbon Dioxide Capture, Electricity, Gasification, IGCC, Life Cycle Analysis, Petroleum Coke
The petroleum coke gasification integrated gasification combined cycle power plant (petcoke-IGCC) is a promising avenue for disposal of the ever-growing amount of stockpiled petroleum coke. In this work, we present a novel techno-economic and life cycle assessment of the process operated with carbon capture and sequestration. The proposed petcoke-to-electricity plant is designed and simulated in Aspen Plus v10. The proposed power plant was compared against coal integrated gasification combined cycle (coal-IGCC) and supercritical pulverized coal power plants operated with carbon capture and sequestration. The results showed that although the efficiency of the coal-IGCC plant is higher than the petcoke-IGCC plant, the higher energy density of the petcoke and lower resource costs were such that the levelized cost of electricity of petcoke-IGCC was lower than coal-IGCC. Furthermore, the feed flow rate of petcoke to the petcoke-IGCC process is approximately 15% lower than the coal feed rate... [more]
Maximizing Our Impact: A call for the standardization of techno-economic analyses for sustainable energy systems design research
Thomas A Adams II
July 17, 2019 (v3)
Keywords: eco-Technoeconomic Analysis, Life Cycle Analysis, Standardization, Technoeconomic Analysis
This presentation makes the case for the development of a new ISO standard for conduction eco-technoeconomic analyses (eTEAs) within the field of energy systems engineering and chemical process systems engineering. The talk provides a motivating example of a recent study that showed how standardization of eTEAs made it possible to make fair comparisons between different types of power plants using carbon capture and sequestration by using eTEAs reported in the literature that have been converted to certain standards. That lead to informed decisions which were not possible without standardization methods, because it major variables are controlled such that analyses can focus on the value of the process concept itself rather than external factors like size, financing, and case-specific assumptions. Then, the talk outlines how the proposed ISO standards would work, their goals and scope, examples of standard practices, methods, and assumptions that could be used and what they might look l... [more]
High Order Modeling of Overdamped Continuous Processes
Francisco Sanchez Careaga, Carlos Narvaez
November 2, 2018 (v1)
Keywords: Dynamic System Analysis, Process Control, Process Identification, Process Modeling
The dynamic response of continuous processes is a key issue for their control. To represent this
response, first order models are used, mainly because of their simplicity and the lack of simple methods for parameter estimation of higher order models. Although first order models may be sufficient in many cases, there are times when a higher order model needs to be used to achieve good control. This paper presents a simple graphical procedure for the estimation of the two time constants, the gain, and the dead time of a second order linear model. The procedure uses only four readings from the step response curve of the processes, and very simple formulas to determine parameter values.
Measurement of penetration and cycle time of jets from an industrial fluid coking spray nozzle
Francisco Sanchez Careaga, Cedric Briens, Franco Berruti
October 30, 2018 (v1)
Keywords: Fluidization, Liquid Injection in Fluidized Beds
Fluid CokingTM is a process to upgrade heavy oils through thermal cracking. Oil is injected in a downward-flowing bed of hot coke particles, where it heats up and cracks into smaller vapour molecules. The down-flowing coke particles are sent to a burner where they are reheated and send back to the reactor to provide heat for cracking reactions. Liquid sprayed with atomization gas into a fluidized bed forms a jet cavity that absorbs bubbles from the bubbling bed and periodically releases a large bubble from its tip. The jet penetration length, thus, cycles. With a faster jet cycle, the liquid is distributed more uniformly inside the bed, which is highly desirable. Poor liquid distribution increases the formation of wet agglomerates that slow down the coking reactions and lead to operating problems in commercial Fluid CokersTM. A novel method is proposed to measure the jet penetration and cycle time in large, room-temperature fluidized beds. It is applied to the study of jet cavities fro... [more]
A novel sustainable design for production of liquid fuels
Leila Hoseinzade, Thomas A Adams II
October 30, 2018 (v1)
In this study, a novel biomass-gas-and-nuclear-to-liquids (BGNTL) process is proposed. In this process, nuclear heat is used as the heat source of a steam methane reforming (SMR) process. In a prior work, a rigorous model was developed for the integrated nuclear heat and steam methane reforming process in the gPROMS software package. This model was applied to simulate the integrated nuclear heat and SMR section of BGNTL in Aspen Plus within the other process sections. The BGNTL process was considered for producing different fuels including gasoline & diesel or dimethyl ether (DME). Carbon capture and sequestration (CCS) is considered as an optional section. The performance of the BGNTL process was compared against a non-nuclear process called biomass-and-gas-to-liquids (BGTL). The efficiency, economics, and environmental impact analyses show that the BGNTL process to produce DME is the most efficient, economic and environmentally friendly process among the considered designs. As a resu... [more]
Techno-Economic Analysis of Combining Petroleum Coke and Natural Gas for Efficient Liquid Fuels Production
Ikenna Joseph Okeke, Thomas A Adams II
October 30, 2018 (v1)
Subject: Uncategorized
Waste petcoke can be converted to liquid fuels instead of stockpiling which reduces the net CO2 emission by displacing additional petroleum usage. In this study, three petcoke to liquid fuels designs were compared based on the following performance criteria: conversion efficiency, economics, and environmental impacts. The designs considered were petcoke gasification only, a combination of natural gas reforming and petcoke gasification, and natural gas reforming integrated in the petcoke gasification step. The processes were modeled and simulated using a combination of Aspen Plus v10, ProMax, and gProms software. Each of the configurations were designed to operate with and without carbon capture and sequestration (CCS) technology along with a corresponding carbon emission penalty. Performance metrics analyzed were the net present value, minimum diesel selling price, cost of CO2 avoided, and cradle to plant exit gate life cycle greenhouse gas emissions. From the analysis, the integration... [more]
Techno-economic System Analysis for SOFC/GT Hybrid System Accounting for Degradation Effects
Haoxiang Lai, Thomas Adams II
October 30, 2018 (v1)
Keywords: Modeling and simulation, Process design, SOFC/GT Hybrid, Technoeconomic Analysis
Solid oxide fuel cells (SOFCs) produce power with higher efficiency and lower greenhouse gas emission than conventional power production systems such as coal/natural gas power plants. However, a major challenge with SOFCs is that they degrade over time, leading to a short lifetime and limiting their commercialization. When operated in constant power mode—the most common way of baseload power production—the lifetime of an SOFC is as short as around 1.5 years. As an SOFC starts to degrade, the fuel rate and current density must increase in order to compensate and keep power production at a constant level. This compounds the problem by actually increasing the rate of degradation further, resulting in an exponentially increasing degradation rate and therefore a short lifetime.
It has recently been found that by operating the SOFC differently with constant voltage instead of power, the degradation rate can be slowed such that the cell lifetime can be increased to around 13-14 years. In th... [more]
Rolling Horizon Model for Gasoline Blend Planning under Uncertainty in Demands
mahir jalanko, Vladimir Mahalec
October 30, 2018 (v1)
Keywords: production planning under uncertainty, supply-demand pinch
Use rolling horizon model to solve the gasoline blend planning under uncertainty in products demands. We show that an aggregated model based on supply-demand pinch points can improve executions times greatly
Meta-study of carbon dioxide capture technologies: Finding the signal in the noise.
Thomas Alan Adams II, Leila Hoseinzade, Pranav Bhaswanth Madabhushi, Ikenna J. Okeke
October 31, 2018 (v2)
Keywords: Carbon Capture, Carbon Dioxide Sequestration, Chemical Looping Combustion, CO2 membrane, IGCC, Oxyfuels, Post-combustion capture, Pre-combustion capture, Solid Oxide Fuel Cells
We conducted a meta-study of CO2 capture processes, examining nearly 100 techno-economic analyses published in the recent open literature. Normally, it is difficult to compare one study to another because each study uses its own set of assumptions, such as plant scale, geography, market parameters, and inconsistent definitions of key metrics such as the cost of CO2 avoided (CCA). In this work, we present normalized versions of these studies using a consistent basis of comparison, such as net power delivered, base year of operation, pipeline CO2 pressure, currency, country of construction, and so on. In so doing, we are able to draw meaningful conclusions and direct comparisons between different classes of CO2 capture technology. The technologies considered include coal and gas-based processes using capture strategies including solvent-based post-combustion carbon capture, gasification-based strategies, membrane-based approaches, oxyfuel combustion, chemical looping combustion, calcium... [more]
Dynamic modeling of the integrated methane reforming and nuclear heat systems
Leila Hoseinzade, Thomas A Adams II
August 15, 2018 (v1)
Keywords: Carbonless Heat, Dynamic Modelling, Methane Reforming, Process integration
In this study, a dynamic and two-dimensional model for a steam methane reforming process integrated with nuclear heat production was developed. The model is based on first principals and considers the conservation of mass, momentum and energy within the system. Very few model parameter needed to be fit based on the experimental data reported in the literature. Using the fitted model and existing data, an industrial scale design for the integrated steam reforming and nuclear heat process is proposed. The system performance was analyzed by studying the dynamic behaviour of the key variables of the system. It has been shown that the methane conversion in the SMR tubes are generally lower than conventional reforming processes due to the low temperature of the gas flows in the shell side. Several options were investigated to increase the conversion of the methane in the SMR tubes, we found that combining steam reforming with dry reforming processes together can provide significant improveme... [more]
Combining Biomass, Natural Gas, Carbonless Heat to produce liquid fuels
Leila Hoseinzade, Thomas A Adams II
August 15, 2018 (v1)
Keywords: Biomass, Carbonless Heat, Natural Gas, Polygeneration
In this study, a new Biomass-Gas-Nuclear heat-To-Liquid fuel (BGNTL) process is presented which uses high-temperature nuclear heat as the heat source for steam methane reforming (SMR). This process co-produces liquid fuels (Fischer-Tropsch liquids, methanol and DME) and power. The BGNTL process was simulated using a combination of different software packages including gPROMS, MATLAB, ProMax, and Aspen Plus. This included the use of a rigorous multi-scale model for the nuclear-heat-powered SMR reactor which was developed in a prior work in gPROMS. Energy efficiency and cradle-to-grave life cycle inventory and life-cycle impact analyses of greenhouse gas (GHG) emissions were accomplished to analyze the environmental impacts of the BGNTL system. Plant performance was compared with a base case Biomass-Gas-To-Liquid (BGTL) process at the same size. In both processes, a carbon capture and storage (CCS) option is considered. It has been found that both processes result in negative total life... [more]
Integrated Process Design and Control of Cyclic Distillation Columns
Seyed Soheil Mansouri
July 30, 2018 (v1)
Keywords: Cyclic Distillation, Driving Froce, Process Control, Process Design, Process Intensification
Integrated process and control design approach for cyclic distillation columns is proposed. The design methodology is based on application of simple graphical design approaches, known from simpler conventional distillation columns. Here, a driving force approach and McCabe-Thiele type analysis is combined. It is demonstrated, through closed-loop and open-loop analysis, that operating the column at the largest available driving force results in an optimal design in terms of controllability and operability. The performance of a cyclic distillation column designed to operate at the maximum driving force is compared to alternative sub-optimal designs. The results suggest that operation at the largest driving force is less sensitive to disturbances in the feed and inherently has the ability to efficiently reject disturbances.
Transforming Instruction to Chemical Product Design
Ka M Ng, Warren D Seider
July 11, 2018 (v1)
Subject: Education
Keywords: Innovation, Product Design, Teaching Assessment, Technology Platforms
This paper describes the progress of our efforts to lead the CACHE (Computer Aids for Chemical Engineering Education) Task Force in transforming from chemical process design toward chemical product design. Through CACHE, we are coordinating the development of a library of product-design case studies. Beginning with preliminary product designs created previously over several semesters, we are arranging for faculty experts, knowledgeable in the underlying technology platforms, to work with student groups to enrich the product designs. Over a 3-year period, a collection of approximately 25 case studies is being prepared. This article describes the research envisioned as innovative product designs are created, both egarding applications of new technologies, and product design evolution/evaluation; and in advancing strategies for teaching product design. The anticipated use of these case studies in departments worldwide for design courses taught by similar technology experts, just a few in... [more]
Future directions in process and product synthesis and design
Mariano Martín, Thomas A. Adams II
June 25, 2018 (v1)
Keywords: Future Directions, LAPSE, Process Design, Product Design, PSE Technology Tree
We present an overview of the current state-of-the-art of the field of chemical process and product synthesis and design. In this talk, we outline some of the most interesting new challenges and directions for the field, including: new pushes for including renewable energy into chemical systems, related issues with energy storage, the move toward flexible and unsteady-state chemical processes, the considerations of uncertainty into the design process, new advances in specialty processes, process intensification, modularization, and more. Also, we announce and present the PSE Technology Tree Wiki, a community-based encyclopedia for the PSE community that organizes concepts into a technology tree. We also announce and present LAPSE: the Living Archive for Process Systems Engineering, a new open-data / open-access repository for the PSE community, which contains unique and innovative features designed to foster better dissemination of research, easy access to open models and simulations,... [more]
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