The central theme of this webinar is computer-based tools made broadly accessible to students, educators, researchers, and lay people. Major platforms discussed include graphical user interfaces (GUIs), interactive notebooks (e.g., Jupyter Notebooks and MATLAB Live Scripts), and GitHub repositories. These tools have been used in instructing and engaging undergraduate chemical engineering students, preparing faculty for using these tools, training undergraduate and 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. These and other resources are available in a collection of open-source materials available at http://github.com/ashleefv. Also in this collection is an open-source learning module that the presenter created and packaged (with support from CACHE) for an upper division/graduate elective course, focused on practical computational scienc... [more]

The storage of large numbers of batteries and accumulators is associated with an increased risk of their ignition, which results in the release of significant amounts of hydrogen into the environment. The aim of the study was to reconstruct hazardous zones after hydrogen and liquefied propane−butane (reference gas) release for different industrial processes with the use of numerical methods. Two numerical tools (Fire Dynamics Simulator and Ansys software) were applied for the three-dimensional reconstruction of flammable gas release. Propane−butane was produced from aerosol packages, and hydrogen was produced during battery charging. Emission was analyzed in an industrial building, and both emissions were independent processes. The obtained results indicated that the hazardous zones correspond to the lower explosive level concentrations for both analyzed gasses. Moreover, the high-resolution computational fluid dynamic (CFD) model for flammable gas emissions provided noninvasive and di... [more]

I will share ongoing efforts to retool CBE 20258 Numerical and Statistical Analysis (required) to provide a scaffolding for all chemical engineering undergraduates to develop core competencies in computing, applied statistics, and mathematical modeling. Key aspects of the course redesign include i) modernizing content including the adoption of the Python programming language and Jupyter notebooks, ii) moving initial exposure to outside of the classroom, and iii) incorporating active learning in all class sessions. I will share how classroom technologies Vocareum and Gradescope have been critical to the success of the redesign by reducing grading time, giving students fast feedback, and enabling regular accountability.

In this contribution, I will discuss ongoing efforts to retool the sophomore-level “Numerical and Statistical Analysis” course (required) to provide a scaffolding for all students to develop core competencies in computing, applied statistics, and mathematical modeling throughout their undergraduate experience and profession careers. Beginning in Spring 2019, we are transitioning from MATLAB to Python for several reasons including consistency with “Chemical Process Control” (junior, required) and college-wide electives in data science and statistical computing that already use Python. I will also share experiences using Jupyter notebooks and cloud-based computing platforms such as Colaboratory to incorporate active learning into lectures and tutorials and to remove technical barriers for students. Content and assignments have been reorganized to emphasize mastery of foundational skills in preference over content breadth. For example, students are now required to submit hand-written pseu... [more]

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]

The proper design of RTO systems’ structure and critical diagnosis tools is neglected in commercial RTO software and poorly discussed in the literature. In a previous article, Quelhas et al. (Can J Chem Eng., 2013, 91, 652⁻668) have reviewed the concepts behind the two-step RTO approach and discussed the vulnerabilities of intuitive, experience-based RTO design choices. This work evaluates and analyzes the performance of industrial RTO implementations in the face of real settings regarding the choice of steady-state detection methods and parameters, the choice of adjustable model parameters and selected variables in the model adaptation problem, the convergence determination of optimization techniques, among other aspects, in the presence of real noisy data. Results clearly show the importance of a robust and careful consideration of all aspects of a two-step RTO structure, as well as of the performance evaluation, in order to have a real and undoubted improvement of process operation.

Artificial neural networks (ANNs) are used in various applications for data-driven black-box modeling and subsequent optimization. Herein, we present an efficient method for deterministic global optimization of ANN embedded optimization problems. The proposed method is based on relaxations of algorithms using McCormick relaxations in a reduced-space [\textit{SIOPT}, 20 (2009), pp. 573-601] including the convex and concave envelopes of the nonlinear activation function of ANNs. The optimization problem is solved using our in-house global deterministic solver MAiNGO. The performance of the proposed method is shown in four optimization examples: an illustrative function, a fermentation process, a compressor plant and a chemical process optimization. The results show that computational solution time is favorable compared to the global general-purpose optimization solver BARON.