CHEM6670Notes8 - Fundamentals of statistical mechanics...

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Fundamentals of statistical mechanics 1 CHEM 6670 omputational Chemistry & Biophysics Computational Chemistry & Biophysics Fundamentals of Statistical Mechanics Feb 12, 2008 Course instructor: Dr. Jana Khandogin [email protected] Course web site: http://ccb.ou.edu/teaching.aspx Experiment, theory and simulation Make models Real liquids Model liquids Wet lab experiments Computer simulations Approximate theories Experimental r sults Exact results f r models Theoretical redictions 2 esu s o ode s pedc o s compare compare Test of models Test of theories Allen & Tildesley What is statistical mechanics Relationship between microscopic dynamics of individual particles and observed macroscopic properties Mechanical properties: Internal energy; conformation Heat capacity; pressure etc (depends on coordinates only) Statistical mechanics 6N variables! A handful of variables! 3 Thermal properties: Free energy; Chemical potential, etc (depends on volume and evokes temperature) Known: Laws (Schrödinger or Newton’s equation) describing particles and particle particle interactions Phase space A classical system of N particles can be defined by 6 N variables (3N position and 3N momenta). Each combination of 3N positions and3N momenta can be considered as a point ( microscopic state Γ ) in the phase space. The hamiltonian contains the momenta dependent kinetic nergy and the coordinate dependent potential energy ) ,... , ; ,... , ( ) , ( 2 1 2 1 N N N N p p p r r r p r r r r r r r r r = energy and the coordinate dependent potential energy.
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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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CHEM6670Notes8 - Fundamentals of statistical mechanics...

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