Chem6440 solvent - Chemistry 6440 / 7440 Models for...

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Chemistry 6440 / 7440 Models for Solvation
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Resources Foresman and Frisch, Exploring Chemistry with Electronic Structure Methods, Chapter 10 Jensen, Chapter 16.3 Cramer, Chapter 11 Young, Chapter 24 Tomasi & Mennucci, ECC pg 2547
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Explicit Solvent Models Includes individual solvent molecules Calculate the free energy of solvation by simulating solute-solvent interactions Monte Carlo (MC) calculations, molecular dynamics (MD) simulations Very lengthy calculations Requires an empirical interaction potential between the solvent and solute, and between the solvent molecules
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Monte Carlo Simulations Box containing a solute and solvent molecules (periodic boundary conditions) Random moves of molecules If energy goes down, accept the move If energy goes up, accept according to Boltzmann probability MC calculations can be used to compute free energy differences, radial distribution functions, etc. Cannot be used to compute time dependent properties such as diffusion coefficients, viscosity, etc.
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Molecular Dynamics Simulations Use classical equations to simulate the motion of the molecules for a suitably long time (100’s ps to ns) Requires energies and gradients of the potential In addition to free energies, can be used to compute time dependent properties transport properties, correlation functions, etc.
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“It cannot be overemphasized that solvation changes the solute electronic structure. Dipole moments in solution are larger than the corresponding dipole moments in the gas phase. Indeed, any property that depends on the electronic structure will tend to have a different expectation value in solution than in the gas phase.” -Cramer 1 “A continuum model in computational molecular
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This note was uploaded on 06/28/2011 for the course CHEM 6440 taught by Professor Yoonsuplee during the Spring '11 term at Korea Advanced Institute of Science and Technology.

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Chem6440 solvent - Chemistry 6440 / 7440 Models for...

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