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Copyright Brian J. Kirby. With questions, contact Prof. Kirby here. This material may not be distributed without the author's consent. When linking to these pages, please use the URL http://www.kirbyresearch.com/textbook.

This web posting is a draft, abridged version of the Cambridge University Press text. Follow the links to buy at Cambridge or Amazon or Powell's or Barnes and Noble. Contact Prof. Kirby here. Click here for the most recent version of the errata for the print version.

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Jump To: [Kinematics] [Couette/Poiseuille Flow] [Fluid Circuits] [Mixing] [Electrodynamics] [Electroosmosis] [Potential Flow] [Stokes Flow] [Debye Layer] [Zeta Potential] [Species Transport] [Separations] [Particle Electrophoresis] [DNA] [Nanofluidics] [Induced-Charge Effects] [DEP] [Solution Chemistry]

H.5 Summary [atomistic modeling top]

This appendix has summarized interaction potentials between solvents and solutes. These interaction potentials lead to an integrodifferential formulation of solvent properties such as distribution functions, analysis of excluded volume interactions of macromolecules, and atomistic simulation in nanosystems.

The Lennard-Jones potential

microfluidics textbook nanofluidics textbook Brian Kirby Cornell

was presented as a typical pair potential for interactions between molecules. Use of these sorts of function motivated the Mayer f-function

microfluidics textbook nanofluidics textbook Brian Kirby Cornell

which describes distribution functions in terms of interaction potentials, and the potential of mean force

microfluidics textbook nanofluidics textbook Brian Kirby Cornell

which describes interaction potentials in terms of distribution functions. The Mayer f-function was shown to be related to the excluded volume around a molecule, and these pair potentials were combined with the Ornstein-Zernike equation
microfluidics textbook nanofluidics textbook Brian Kirby Cornell
(H.31)

combined with a closure relation to predict the equilibrium properties of condensed matter. Nonequilibrium behavior of liquids is predicted using atomistic simulations, which integrate Newton’s 2nd law at the molecular level. For water, which is highly polar and cannot be modeled with only a Lennard-Jones interaction potential, a number of models were presented which account for the distribution of charge and more accurately simulate molecular interactions.

[Return to Table of Contents]



Jump To: [Kinematics] [Couette/Poiseuille Flow] [Fluid Circuits] [Mixing] [Electrodynamics] [Electroosmosis] [Potential Flow] [Stokes Flow] [Debye Layer] [Zeta Potential] [Species Transport] [Separations] [Particle Electrophoresis] [DNA] [Nanofluidics] [Induced-Charge Effects] [DEP] [Solution Chemistry]

Copyright Brian J. Kirby. Please contact Prof. Kirby here with questions or corrections. This material may not be distributed without the author's consent. When linking to these pages, please use the URL http://www.kirbyresearch.com/textbook.

This web posting is a draft, abridged version of the Cambridge University Press text. Follow the links to buy at Cambridge or Amazon or Powell's or Barnes and Noble. Contact Prof. Kirby here. Click here for the most recent version of the errata for the print version.


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