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Molecular Simulation Methods in Statistical Mechanics for Multi-Scale Applications

Explore quantum mechanical and molecular mechanics methods in statistical mechanics for predicting system properties efficiently. Learn about intermolecular and intramolecular interactions and their impact on simulations.

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Molecular Simulation Methods in Statistical Mechanics for Multi-Scale Applications

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  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

  2. 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. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  4. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  5. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  6. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  7. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  8. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  9. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  10. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  11. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  12. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  13. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

  14. Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

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