University at Buffalo
306 Furnas Hall
Buffalo, NY 14260
PH: (716) 645-2911, ext. 2215
Web: http://www.cbe.buffalo.edu/kofke
E: kofke@buffalo.edu
514 Furnas Hall
Buffalo, NY 14260
PH: (716) 645-2911, ext. 2224
Research
Surface energy maps showing paths and saddle points for diffusion on beta-tin.
Development of molecular simulation methods; diffusion in solids; crystal polymorphism; software engineering.
Research interests consider the development and understanding of molecular simulation methods, particularly as they pertain to free-energy calculations and configurational integrals in general. I also consider a variety of applications of molecular simulation, and currently have activities examining a) electromigration in solids; b) the role of entropy in solid-phase stability and with applications to crystal-structure prediction; and c) synthesis of integral equation methods and molecular simulation for the purpose of calculating virial coefficients and other properties more efficiently. I am also active in the development of object-oriented molecular simulation software suitable for educational and research applications.
Molecular simulation software is developed in our group.
J.R. Errington and D.A. Kofke, "Calculation of surface tension through area sampling", J. Chem. Phys. 127, 174709/1-12 (2007).
K.E. Benjamin, A.J. Schultz, and D.A. Kofke, "Virial coefficients of polarizable water: Applications to thermodynamic properties and molecular clustering", J. Phys. Chem. C 111, 16021-16027 (2007).
D.A. Kofke, "On the sampling requirements for exponential-work free-energy calculations", Mol. Phys. 104(22-24), 3701-3708 (2006).
D. Wu and D.A. Kofke, "Phase-space overlap measures. 2. Design and implementation of staging methods for free-energy calculations", J. Chem. Phys. 123, 084109/1-10 (2005).
A. Kone and D.A. Kofke, "Selection of temperature intervals for parallel-tempering simulations", J. Chem. Phys. 122, 206101/1-2 (2005).
D.A. Kofke, "Free energy methods in molecular simulation", Fluid Phase Equil. 228-229C, 41-48 (2005).
J. Adhikari and D.A. Kofke, "Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys", J. Appl. Phys. 95(11) 6129-6137 (2004).
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