UB CE 530 - Lecture notes (27 pages)

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Lecture notes

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Lecture Notes


Pages:
27
School:
University at Buffalo, The State University of New York
Course:
Ce 530 - Molecular Simulation

Unformatted text preview:

1 CE 530 Molecular Simulation Lecture 16 Dielectrics and Reaction Field Method David A Kofke Department of Chemical Engineering SUNY Buffalo kofke eng buffalo edu 2 Review Molecular models intramolecular terms stretch bend torsion intermolecular terms van der Waals electrostatics polarization Electrostatic contributions may be very long ranged monopole monopole decays as r 1 dipole dipole as r 3 in 3D Need to consider more than nearest image interactions direct lattice sum not feasible Ewald sum approximate field due to charges by smearing them smeared charge field amenable to Fourier treatment correction to smearing needs only nearest neighbor sum 3 Capacitors Infinite electrically conducting parallel plates separated by vacuum d A area of each plate 4 Capacitors Infinite electrically conducting parallel plates separated by vacuum Apply a potential difference V 1 2 across them 1 d 2 A area of each plate 5 Capacitors Infinite electrically conducting parallel plates separated by vacuum Apply a potential difference V 1 2 across them Charges move into each plate setting up a simple uniform electric field 1 E0 Vd e z d 2 A area of each plate 6 Capacitors The total charge is proportional to the potential difference Q A f2 d 1 Q CV eA Capacitance C 0 d Infinite electrically conducting parallel plates separated by vacuum Apply a potential difference V 1 2 across them Charges move into each plate setting up a simple constant electric field 1 E0 Vd e z d 2 A area of each plate Dielectrics A dielectric is another name for an insulator non conductor Dielectrics can polarize in the presence of an electric field distribute charges nonuniformly Capacitor with a dielectric inside 7 Dielectrics A dielectric is another name for an insulator non conductor Dielectrics can polarize in the presence of an electric field distribute charges nonuniformly Capacitor with a dielectric inside dielectric sets up an offsetting distribution of charges when field is turned on 1 E 2 8 Dielectrics 9



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