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David A. Kofke
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Publications
  1. D.P. Visco, Jr. and D.A. Kofke, "An improved thermodynamic equation of state for hydrogen fluoride", Ind. Eng. Chem. Res. 38(10), 4125-4129 (1999).
  2. D.P. Visco, Jr. and D.A. Kofke, "A comparison of molecular-based models to determine vapor-liquid phase coexistence in hydrogen fluoride", Fluid Phase Equil. 158-160, 37-47 (1999).
  3. N. Lu and D.A. Kofke, "Optimal intermediates in staged free-energy calculations", J. Chem. Phys. 111(10), 4414-4423 (1999).
  4. S.P. Pandit and D.A. Kofke, "Evaluation of a locus of azeotropes by molecular simulation", AIChE J. 45(10), 2237-2244 (1999).
  5. C.D. Barnes and D.A. Kofke, "Exact solution for the singlet density distributions and second-order correlations of normal-mode coordinates for hard rods in one dimension", J. Chem. Phys. 110(23), 11390-11398 (1999).
  6. D.P. Visco, Jr. and D.A. Kofke, "Modeling the Monte Carlo simulation of associating fluids", J. Chem. Phys., 110(12), 5493-5502 (1999).
  7. D.A. Kofke and P.G. Bolhuis, "Freezing of polydisperse hard spheres" Phys. Rev. E 59(1), 618-622 (1999).
  8. D.A. Kofke and P.T. Cummings, "Precision and accuracy of staged free-energy perturbation methods for computing the chemical potential by molecular simulation", Fluid Phase Equil. 150-151, 41-49 (1998).
  9. D.P. Visco and D.A. Kofke "Vapor-Liquid Equilibria and Heat Effects of Hydrogen Fluoride from Molecular Simulation", J. Chem. Phys. 109(10), 4015-4027 (1998).
  10. D.P. Visco, Jr., E. Juwono, and D.A. Kofke, "Heat Effects of Hydrogen Fluoride from Two Thermodynamic Models", Int. J. of Thermophys., 19, 1111 (1998).
  11. D.A. Kofke and P.T. Cummings, "Quantitative Comparison and Optimization of Methods for Evaluating the Chemical Potential by Molecular Simulation", Molec. Phys. 92(6), 973-996 (1997).
  12. A.A. Khare, D.A. Kofke and G.T. Evans, "Tracer Diffusion in Perfectly Aligned Liquid Crystalline Phases", Molec. Phys. 91(6), 993-1003 (1997).
  13. D.P. Visco, Jr., D.A. Kofke, and R.R. Singh, "Thermal properties of Hydrogen Fluoride from an EOS + Association Model", AIChE J. 43(9), 2381-2384 (1997).
  14. D.S. Vaidya, J.M. Nitsche, S.L. Diamond, and D.A. Kofke, "Potential for Use of Liquid Crystals as Dynamically Tunable Electrophoretic Media", AIChE J. 43, 1366 (1997).
  15. D.S. Vaidya, J.M. Nitsche, S.L. Diamond, and D.A. Kofke, "Perturbation Solution to the Convection-Diffusion Equation with Moving Fronts", AIChE J. 43(3), 631-644 (1997).
  16. G.T. Evans, D.S. Vaidya, and D.A. Kofke, "Evidence for Harmonic Behavior in Hard Particle Smectic A Phases", Molec. Phys. 90, 683 (1997).
  17. P.G. Bolhuis and D.A. Kofke, "Numerical Study of Freezing in Polydisperse Colloidal Suspensions", J. Phys.: Condens. Matter 8, 9627-9631 (1996).
  18. P.J. Camp, C.P. Mason, M.P. Allen, A.A. Khare, and D.A. Kofke, "The Isotropic-Nematic Phase Transition in Uniaxial Hard Ellipsoid Fluids: Coexistence Data and the Approach to the Onsager Limit", J. Chem. Phys. 105(7), 2837-2849 (1996).
  19. P.G. Bolhuis and D.A. Kofke, "A Monte Carlo Study of Freezing of Polydisperse Hard Spheres", Phys. Rev. E 54(1), 634-643 (1996).
  20. D.S. Vaidya, J.M. Nitsche, S.L. Diamond, and D.A. Kofke, "Convection-Diffusion of Solutes in Dynamic Media", Adsorption 3, 41-54 (1996).
  21. D.A. Kofke, M.R. Grosso, S. Gollapudi, and C.R.F. Lund, "CESL: The Chemical Engineering Simulation Laboratory", Chem. Eng. Educ. 30(2), 114-119 (Spring 1996).
  22. D.S. Vaidya, J.M. Nitsche, S.L. Diamond, and D.A. Kofke, "Convection-Diffusion of Solutes in Media with Piecewise Constant Transport Properties", Chem. Eng. Sci. 51(24) 5299-5312 (1996).
  23. J.A. Dunne, A.L. Myers, and D.A. Kofke, "Simulation of Adsorption of Liquid Mixtures of N2 and O2 in a Model Faujasite Cavity at 77.5 K", Adsorption 2, 41-50 (1996).
  24. M. Mehta and D.A. Kofke, "Molecular Simulation in a Pseudo Grand-Canonical Ensemble", Molec. Phys. 86(1), 139-147 (1995).
  25. H.-C. Chiu and D.A. Kofke, "A Theory for the 1-1/2 Fluid", J. Chem. Phys. 103(4), 1599-1606 (1995).
  26. R. Agrawal and D.A. Kofke, "Thermodynamic and Structural Properties of Model Systems at Solid-Fluid Coexistence. II. Melting and Sublimation of Lennard-Jonesium", Molec. Phys. 85(1), 43-59 (1995).
  27. R. Agrawal and D.A. Kofke, "Thermodynamic and Structural Properties of Model Systems at Solid-Fluid Coexistence. I. fcc and bcc Soft Spheres", Molec. Phys. 85(1), 23-42 (1995).
  28. R. Agrawal and D.A. Kofke, "Solid-Fluid Coexistence for Inverse-Power Potentials", Phys. Rev. Lett. 74(1), 122-125 (1995).
  29. H.-C. Chiu and D.A. Kofke, "Transformation and Topological Reduction of Cluster Expansions using m-bonds", J. Stat. Phys. 78, 877-892 (1995).
  30. R. Agrawal, M. Mehta, and D.A. Kofke, "Efficient Evaluation of Three-Phase Coexistence Lines", Int. J. Thermophys. 15(6), 1073-1083 (1994).
  31. D. Vaidya, D.A. Kofke, S. Tang, and G. Evans, "Self Diffusion in the Nematic and Smectic A Phases of an Aligned Fluid of Hard Spherocylinders", Molec. Phys, 83(1), 101-112 (1994).
  32. M. Mehta and D.A. Kofke, "Coexistence Diagrams of Mixtures by Molecular Simulation", Chem. Eng. Sci. 49(16), 2633-2645 (1994).
  33. D.A. Kofke and A.J. Post, "Hard Particles in Narrow Pores. Transfer-Matrix Solution and the Periodic Narrow Box", J. Chem. Phys. 98(6) 4853-4861 (1993).
  34. D.A. Kofke, "Direct Evaluation of Phase Coexistence by Molecular Simulation via Integration Along the Saturation Line", J. Chem. Phys. 98(5), 4149-4162 (1993).
  35. D.A. Kofke, "Gibbs-Duhem Integration: A New Method for Direct Evaluation of Phase Coexistence by Molecular Simulation" (Preliminary Communication), Molec. Phys. 78(6), 1331-1336 (1993).
  36. M. Mehta and D.A. Kofke, "Implementation of the Gibbs Ensemble Using a Thermodynamic Model for One of the Coexisting Phases", Molec. Phys. 79(1) 39-52 (1993).
  37. A.J. Post and D.A. Kofke, "Fluids Confined to Narrow Pores: A Low-dimensional Approach", Phys. Rev. A45(2), 939-952 (1992).
  38. D. A. Kofke, "1-1/2 Fluid Theory: A New Approach to Conformal Solutions", J. Chem. Phys. 95(10), 7518-7525 (1991).
  39. D. A. Kofke, "Solid-fluid Coexistence in Binary Hard Sphere Mixtures by Semigrand Monte Carlo Simulation", Molec. Sim, 7, 285-302 (1991).
  40. D.B. Kitchen, F. Hirata, J.D. Westbrook, R. Levy, D. Kofke, and M. Yarmush, "Conserving Energy During Molecular Dynamics Simulations of Water, Proteins, and Proteins in Water", J. Comp. Chem. 11(10), 1169-1180 (1990).
  41. D.A. Kofke and E.D. Glandt, "A Composition Density Functional Theory for Mixtures Based upon an Infinitely Polydisperse Reference. 2. Freezing in Hard Sphere Mixtures", J. Chem. Phys. 92(7), 4417-4425 (1990).
  42. D.A. Kofke and E.D. Glandt, "A Composition Density Functional Theory for Mixtures Based upon an Infinitely Polydisperse Reference. 1. Formalism and Theory", J. Chem. Phys. 92(1), 658-666 (1990).
  43. D.A. Kofke and E.D. Glandt, "Infinitely Polydisperse Fluids", J. Chem. Phys. 90(1), 439-447 (1989).
  44. D.A. Kofke and E.D. Glandt, "Monte Carlo Simulation of Multicomponent Equilibria in a Semigrand Canonical Ensemble", Molec. Phys. 64(6), 1105-1131 (1988).

  45. E.D. Glandt and D.A. Kofke, "An Efficient Algorithm for the Computation of Pair Correlation Functions for Hard Spheres in the Percus-Yevick Theory", Molec. Phys. 64(1), 125-128 (1988)
  46. D.A. Kofke and E.D. Glandt, "Nearly Monodisperse Fluids. I. Monte Carlo Simulations of Lennard-Jones Particles in a Semigrand Ensemble" J. Chem. Phys. 87(8), 4881-4890, (1987).
  47. D.A. Kofke and E.D. Glandt, "Monte Carlo Simulation of Continuous Lennard-Jones Mixtures", Fluid Phase Equil., 29, 327-35, (1986).

 

 
David Kofke <kofke@eng.buffalo.edu>
Created: Mon Oct 18, 1999
Last modified: Tue Oct 19 12:05:00 EDT 1999