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Ab Initio Quantum Chemistry Thermochemistry and Kinetics量子化学从热化学和动力学
New Approaches for Teaching the Chemical Principles of Engineering Phil Westmoreland University of Massachusetts Amherst westm@ What are the chemical principles of engineering? Principles that underlie the useful properties of atoms, molecules, macromolecules, continuum ensembles, materials Is it chemistry? Is it physics? Is it biology? Biochemistry? Physical chemistry? Chemical physics? Physical organic chemistry? Biophysical chemistry? Quantum mechanics? Statistical mechanics? Semiconductor physics? Organic semiconductors? I don’t care! These are all “molecular sciences”. Student need to master these principles - and can. Molecular modeling and computer visualization helps greatly! ChE is the engineering profession that focuses on applying chemistry. Phase and reaction equilibria Bond and interaction energies Ideal-gas thermochemistry Thermochemistry and equations of state for real gases, liquids, solids, mixtures Adsorption and solvation Reaction kinetics Rate constants, products Metabolic pathways Transport properties Interaction energies, dipole μ, kthermal, DAB Analytical information Spectroscopy: Frequencies, UV / Vis /IR absorptivity GC elution times Mass spectrometric ionization potentials and cross-sections, fragmentation patterns NMR shifts Protein folding and misfolding, docking, ADME, drug discovery Mechanical properties of hard and soft condensed matter Electronic optical properties Yes, ChE is the engineering profession that focuses on applying chemistry. But mechanical engineers use many properties that are molecular in origin. Basic thermochemistry: ?fHo, Cpo, So P-V-T relations Strength of materials So do civil and environmental engineers Chemical and biological treatment Air, water, soil properties Effects of environment on materials And likewise electrical and computer engineers Band gap as collective HOMO-LUMO differences. We all need to understand the chemical principles of engineering because we all need properties. Maybe accurate,
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