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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.

[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]

Appendix H
Interaction potentials: atomistic modeling of solvents and solutes

Most of this text employs continuum, ideal solution theory and the Boltzmann approximation (point-charge, mean-field) to describe transport in micro- and nanoscale systems. Molecule-scale interactions, however, require that the interactions of the solvent, dissolved electrolytes, and macromolecules be treated in more detail. The first example of this in the text is the steric modification of the Poisson-Boltzmann description of the electrical double layer presented in Chapter 9. Other examples of this include the intermolecular potentials used in atomistic simulations, excluded volume modeling for predictions of DNA conformation in nanochannels, and colloidal simulations. This appendix focuses on the general concepts of interaction potentials and distribution functions, with a focus on atomistic modeling. As is often done in the atomistic/molecular dynamics literature, we use the term atom in this appendix in the original sense of indivisible unit rather than the modern chemical sense of a nucleus surrounded by an electron cloud. Thus the term atom in this appendix refers in general to any entity that we model based on its potential energy—e.g., solvent molecules or dissolved ions or even boundaries.

[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.