Statistical Mechanics and MultiScale Simulation Methods ChBE 591009

1
Statistical Mechanics and Multi-Scale Simulation
MethodsChBE 591-009

• Prof. C. Heath Turner
• Lecture 08

• Some materials adapted from Prof. Keith E.
  Gubbins http//gubbins.ncsu.edu
• Some materials adapted from Prof. David Kofke
  http//www.cbe.buffalo.edu/kofke.htm

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Molecular Simulations

• Introduction
• Quantum Mechanical Methods / Semiempirical
  methods
• explicitly treat the electrons
• Molecular Mechanics and Simulation
• Only deal with nuclear motions.
• Impossible to predict individual molecular
  properties. System properties, such as
  thermodynamic averages can be efficiently
  calculated.
• Simple, analytical functions are used to
  describe intermolecular and intramolecular
  interactions (bond stretching, bending, dihedral
  rotations, etc.)

3
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
4
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
5
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
6
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
7
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
8
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
9
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
10
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
11
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
12
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
13
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html
14
Taken from Dr. D. A. Kofkes lectures _at_ SUNY
Buffalo http//www.eng.buffalo.edu/kofke/ce530/i
ndex.html