Computational Chemistry Laboratory: Calculating the Energy Content of Food Applied to a Real-Life Problem

Abstract

In this laboratory, students calculated the nutritional value of common foods to assess the energy content needed to answer an everyday life application; for example, how many kilometers can an average person run with the energy provided by 100 g (3.5 oz) of beef? The optimized geometries and the formation enthalpies of the nutritional components of the food and their combustion products were calculated using molecular mechanics and a semiempirical method, AM1 or PM3, on the lab computers. These data were used to assess the energy content of common foods and compare with food label information. This general chemistry laboratory was designed for students of food engineering, yet it is applicable to students in any general chemistry course. Groups of students have successfully completed the laboratory as described here. The software was introduced, and the calculations were carried out in two, 2.5 h-long sessions.

Atom Pair Contribution Method: Fast and General Procedure To Predict Molecular Formation Enthalpies

“…However, more computationally efficient methods remain of interest. They are invaluable for the automatic generation of reaction mechanisms, for experimentalists in need of quick enthalpy estimates to analyze measurements, for education purposes, or when it comes to high-throughput screening of Δ f H ° or related properties with the goal of identifying the most promising compounds with regard to a given application, especially in such fields as energetic materials, fuels, and alternative power sources. , In such cases, additivity methods are especially attractive because of their outstanding simplicity and extremely low cost. However, simple bond contribution (BC) methods exhibit clear limitations, , while the application of group contribution (GC) schemes to compounds of practical interest is often hampered by a lack of suitable parameters …”

Computational Chemistry in the Undergraduate Classroom – Pedagogical Considerations and Teaching Challenges

“…A third approach, which is apparent from the vast majority of publications on CC in education, is to include CC modules or exercises in various courses such as organic chemistry, [63,64] general chemistry, [65,66] or physical chemistry. [67,68] Many examples of such modules, not listed here, were published in the Journal of Chemical Education throughout the years, and in the recent ACS symposium book on the topic.…”

The Computational Design of Two-Dimensional Materials

“…In addition to the mandatory experiments, students are required to design an independent computational project in consultation with the instructor. They may choose an experiment that has already been published in this journal (e.g., refs − ), design a project that is relevant to research projects they have carried out in experimental groups, or explore technical aspects of first-principles calculations. This allows students to focus on topics that are interesting to them and is relevant to their diverse backgrounds.…”