CHEM6670Notes9

CHEM6670Notes9 - Fundamentals of statistical mechanics What...

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Fundamentals of statistical mechanics 1 CHEM 6670 omputational Chemistry & Biophysics Computational Chemistry & Biophysics Fundamentals of Statistical Mechanics Feb 14, 2008 Course instructor: Dr. Jana Khandogin Jana.Khandogin@ou.edu Course web site: http://ccb.ou.edu/teaching.aspx What is statistical mechanics? Mechanical properties: Internal energy; conformation Heat capacity; pressure etc (depends on coordinates only) Statistical mechanics 6N variables! A handful of variables! 2 Thermal properties: Free energy; Chemical potential, etc (depends on volume and evokes temperature) Basic concepts Microscopic states Γ (t) in a phase space Ensembles: NVT, NPT, NVE, μ VT Ensemble average Time average Ergodicity ) ( ) ( Γ Γ = Γ ens ens A A ρ () Γ = Γ obs obs t obs t time dt t A t t A 0 ) ( 1 ) ( lim ens time A A = 3 ) ( 0 t Γ ) ( t Γ Partition function and thermodynamic variables Partition function and thermodynamic function Thermodynamic function gives thermodynamic variables ens ens ens ens ens ens ens Q Q w w w ln ) ( ) ( ) ( ) ( = Ψ Γ = Γ Γ = Γ Γ 4 NPT B NVT B NVE B Q T k G Q T k A Q k S ln ; ln ln = = T B V B V B T

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This note was uploaded on 04/29/2008 for the course CHEM 6670 taught by Professor Janakhandogin during the Spring '08 term at The University of Oklahoma.

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CHEM6670Notes9 - Fundamentals of statistical mechanics What...

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