Introduction to molecular modeling of materials in an undergraduate engineering degree

Molecular modeling is a chemistry tool that has been widely used in the last decades to mainly support the basic concepts of general chemistry and organic chemistry, in both undergraduate programs of basic sciences and some technological careers. Despite its use, except in some very specific cases, it has been extensively employed as illustrative examples of the chemical concepts that were being demonstrated. Despite the numerous existing applications to comprehend the phenomena behind the development of new materials and biomedicine, it is difficult to find a conceptual introduction of molecular modeling applied to specific problems on the modern engineeries within the undergraduate programs. In the present work, it will be shown the introduction and adaptation of molecular modeling concepts within a new optional course for students coming from materials engineering, chemical engineering and biomedicine engineeries. Different approaches to problem-based and small project-based learning are presented to encourage the scientific spirit of students using techniques of molecular modeling that had not been visited throughout their studies and, thus, to discover their potential appliacation in a more specialized context

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Chemical & Nuclear Engineering 2009 APR Self-Study & Documents

UNM Chemical & Nuclear Engineering APR self-study report, review team report, response to report, and initial action plan for Spring 2009, fulfilling requirements of the Higher Learning Commission

Implementation of Computational Chemistry as part of the Physical Chemistry Curriculum

Physical chemistry is a sub-discipline of chemistry that focuses on the study of matter at the molecular and atomic level. Since physical chemistry provides foundational knowledge necessary to explain concepts ranging from atomic to molecular structure, chemical reactions and dynamics, to spectroscopy properties of chemical and biochemical systems, it has deeper connections to all other sub-fields of chemistry. Therefore, it is imperative for undergraduate students within chemical science baccalaureate degree programs have a comprehensive understanding of physical chemistry concepts. However, many students taking physical chemistry at an undergraduate level often cannot see its inherent connections to other chemistry sub-disciplines. This is because they are overwhelmed not only by the complexity, and often abstractness, of the concepts but also due by the strong mathematics foundations necessary to understand these concepts. Thus, the goal of this project was to exploit the power of computational chemistry to establish connections between the physical chemistry concepts covered in lecture to the chemical systems and their properties that students encountered in other chemistry courses at Bridgewater State University (BSU). More specifically, computational experiments developed as a part of the work presented in this thesis will be incorporated into the Physical Chemistry II (CHEM 382) laboratory curriculum starting in the spring 2020 semester. An added advantage of this work is that the chemistry undergraduates at BSU will gain hands-on experiences in the rapidly growing field of computational chemistry. Work done towards this thesis involved creating computational files for thirteen molecules. Specifically, three types of computational files namely input, job and output files were successfully created for each of the four molecules studied in an experiment on photoelectron spectroscopy, and for each of the nine molecules used for an experiment on one-dimensional particle-in-a-box