CHEN 3102 Lecture Notes - Lecture 48: Solvent Effects, Process Control, Power Law
2 May 2015
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Document Summary
Access details about molecular and atomic structure that can be hard to get from experiment. Usually safer than exposing people in lab to these risks. Today"s lecture: calculating interactions in molecules, computing reaction energies, finding transition states, modeling complex reaction networks to simulate reactor performance in real systems. Deltaef (energy of formation)= repulsion of nuelei + repulsion of electrons + attraction of electrons to nuclei + electron exchange energy the only variable is the distance between 2 h"s. Use same computation for a larger molecules (ex: methane) Now, variables are distances btwn each atoms as well as angles. Used for salts, perovskites, metal oxides, proteins, enzymes. Computational cost (cpu hours) increases with system size and level of accuracy. Most rigorous, extremely high accuracy methods scale with n 7, where n = # electrons. The more complicated, the more we need supercomputers.
