University of Tennessee Department of Chemical Engineering

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ChE 548 Course Lecture Notes

Topics Part I. Generating Transport Properties Task Zero: Introduction to Transport read The Big Picture read Mass Transfer Basics Task One: Traditional Methods of Estimating Diffusivities read Chapter 17 of Bird, Stewart, & Lightfoot, 2nd edition work homework set 1 Task Two: The Basics of Molecular Dynamics read molecular dynamics read self diffusion coefficients from molecular dynamics read how to make an MD movie with freeware read multicomponent molecular dynamics work homework set 2 Task Three: Additional Molecular Dynamics Topics Generation of Equations of State read the Lennard-Jones equation of state Composition Dependence of Diffusivities read “The Composition Dependence of Self and Transport Diffusivities from Molecular Dynamics Simulations”, Keffer, D.J., Adhangale, P.A., Chem. Eng. J. 2004 100(1-3) p. 51-69. MD Thermostats and Barostats read “A Generalized Hamiltonian-Based Algorithm for Rigorous Equilibrium Molecular Dynamics Simulation in the Canonical Ensemble”, Keffer, D.J., Baig, C., Adhangale, P., Edwards, B.J., J. Non-Newtonian Fluid Mech. 152(1-3) 2008 pp. 129–139. read “A Generalized Hamiltonian-Based Algorithm for Rigorous Equilibrium Molecular Dynamics Simulation in the Isobaric-Isothermal Ensemble”, Keffer, D.J., Baig, C., Adhangale, P., Edwards, B.J., Mol. Sim. 32(5) 2006 p. 345-356. Relationship between Self-Diffusivities and Fickian Diffusivities read “Determination of Statistically Reliable Transport Diffusivities from Molecular Dynamics Simulation”, Keffer, D.J., Adhangale, P., Edwards, B.J., J. Non-Newtonian Fluid Mech. 2004 120(1-3) p. 41-53. work homework set 3 Part II. Generating and Solving Transport Equations Task Four: Review the Generation of Transport Equations Forms of the Microscopic Energy Balance Review of the Continuum-Level Description of Reaction Kinetics Task Five: Review the Numerical Solution of Transport Equations review numerical solution of ordinary differential equations - notes sysode.m code sysodeinput.m sample input file review numerical solution of parabolic partial differential equations - notes syspde_para.m code syspde_para_input.m sample input file Task Six: Applications of Transport Equations Using ODEs Example 1: flow of an isothermal binary ideal gas at steady state read “On the Relationship between Fickian Diffusivities at the Continuum and Molecular Levels”, Keffer, D.J., Gao, C.Y., Edwards, B.J., J. Phys. Chem. B 2005 109 p. 5279-5288. Example 2: non-isothermal plug flow reactors at steady state read Modeling the Transient Behavior of Plug Flow Reactors read PFR Energy Balance read Sample sysodeinput.m examples Example 3: transient behavior of a two-phase single component van der Waals fluid in closed system read Continuum Description of a Condensation Process in a System of Fixed Mass and Fixed Volume work homework set 4 Task Seven: Applications of Transport Equations Using PDEs Example 1: transient behavior of homogeneous non-isothermal plug flow reactors read Modeling the Transient Behavior of Plug Flow Reactors code for isothermal non-reactive flow down pipe syspde_para.m & syspde_para_input.m code for isothermal reactive flow down pipe syspde_para.m & syspde_para_input.m code for non-isothermal reactive flow down pipe syspde_para.m & syspde_para_input.m Example 2: transient behavior of packed beds (adsorption without reaction) read Introduction to Adsorption Phenomena code for isothermal flow down pipe with adsorption syspde_para.m & syspde_para_input.m code for non-isothermal flow down pipe with adsorption syspde_para.m & syspde_para_input.m Example 3: transient behavior of heterogeneous non-isothermal plug flow reactors read Introduction to Adsorption Phenomena code for isothermal flow down plug flow reactor with heterogeneous reaction syspde_para.m & syspde_para_input.m code for non-isothermal flow down plug flow reactor with heterogeneous reaction syspde_para.m & syspde_para_input.m work homework set 5 Task Eight: Experimental Determination of Transport Properties Example 1: Gas Phase Diffusivities read Lab Manual read Addendum Example 2: Electrolyte Diffusivities read Lab Manual read Addendum Task Nine: Beyond Isothermal Binary Diffusion Isothermal Multicomponent Diffusion Formalism: Chapter 24 of BSL2 & problem 2 Example: Uphill diffusion notes Diffusion in Non-Isothermal Systems Formalism Example: Heat Fluxes for Diffusive systems problem 2

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