Physical chemistry curriculum applications

Exploiting the principles of statistical mechanics, atomistic simulations allow for the calculation of macroscopically measurable properties from microscopic interactions. Structural quantities (such as intra- and intermolecular distances) as well as thermodynamic quantities (such as heat capacities) can be obtained. If the statistical sampling is carried out using the technique of molecular dynamics, then dynamic quantities (such as transport coefficients) can be calculated. Since electronic properties are beyond the scope of the method, the atomistic simulation approach is primarily applicable to the thermodynamics half of the standard physical chemistry curriculum. 

Thermodynamics and information touch every facet of chemistry. However, the physical chemistry curriculum digested by students worldwide is still heavily skewed toward heat/work principles established more than a century ago. Rectifying this situation. Chemical Thermodynamics and Information Theory with Applications offers tools and applications at the intersection of thermodynamics and information theory—two mature and far-reaching fields. 

Applicable to topics from the thermodynamics part of the standard curriculum, atomistic simulations allow students to learn physical chemistry with the aid of a laboratory-like tool. The fact that such simulations are not sanitized so as to remove the inherent ambiguity and complexity of real experiments is a major advantage, rather than disadvantage. From a pedagogical standpoint, imperfect data are not a nuisance, but in fact desirable. 

Process Technology—as defined in the regionally accredited process curriculum, course for study and application of the scientific principles (math, physics, chemistry) associated with the operation (instruments, equipment, systems, troubleshooting) and maintenance (safety, quality) of the chemical processing industry. 

The series of lectures cover scientific programming and an introduction to numerical algorithms (5th semester), the programming of physical and chemical problems with an introduction to computer-simulation (6th semester), and an overview over the various applications of computers in chemistry (7th semester) (Table 2). This program comprises a one-semester laboratory course (20 hours a week 14 weeks total) where the students work on practical assignments. Currently about 25% of the students select Computer-Based Chemistry as their optional specialization. For more information about the curriculum of the department of chemistry of ETH Zurich see http //www,chem.ethz.ch/D-CHEM-Department.html... 

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