Industrial Computational Chemistry II: Applications in Process Development Ruhr-Universität Bochum
Short overview of the chemical business; Introduction into innovation management and new product development in chemical industry; Short overview of project management; A recapitulation of mixed phase thermodynamics with focus on gases and liquids is given; Group contribution methods commonly used in process sythesis are briefly introduced; the semiempirical COSMO-RS approach is derived and its use and limitations are illustrated; Gibbs ensemble Monte Carlo and molecular dynamics methods using empirical force fields for calculation of industrial relevant phase diagrams are illustrated; Calculations of thermodynamical properties of gas-phase reactions with emphasis of highly accurate ab initio methods are reviewed; Generic aspects of catalysis are recapitulated; Short overview of important homogeneously catalysed reactions in chemical industry is given; the formulation of the system of differential equations describing the microkinetics of A catalytic cycle based on the Christiansen formalism is introduced; Selected examples of computational chemistry research projects on homogeneous catalysis are discussed.
Students become aquainted with various theoretical tools used within projects for process development. Essential contributions of computational chemistry are in the field of chemical and physical properties of complex systems, in development and understanding of reaction mechanism, and in microkinetic modelling.
30 - 45 min end-of-term oral exam or 2-hour end-of-term written exam
Week1: Introduction Week2: followed by Week3 to the Final Week
Online Course Requirement
Every summer semester Elective Course a) Lecture b) Exercise
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Email address: https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=83