Andrew Schultz

PhD

Andrew Schultz

PhD

Andrew Schultz

PhD

Research Topics

Molecular simulation; software engineering; cluster methods in statistical mechanics

Contact Information

512 Furnas Hall

Buffalo NY, 14260

Phone: (716) 645-1196

Fax: (716) 645-3822

ajs42@buffalo.edu

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Publications

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  • M. E. Irrgang, M. Engel, A. J. Schultz, D. A. Kofke, S. C. Glotzer, “Virial Coefficients and Equations of State for Hard Polyhedron Fluids”, Langmuir 33, 11788-11796 (2017). link PDF supplementary info
  • S. Yang, A. J. Schultz, D. A. Kofke, “Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models”, Mol. Phys. 115, 991-1003 (2017). link PDF supplementary info
  • S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017). link PDF
  • R. Subramanian, A. J. Schultz, D. A. Kofke, “Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients”, J. Chem. Phys. 146, 094105 (2017). link PDF supplementary info
  • R. Subramanian, A. J. Schultz, D. A. Kofke, “Quantum virial coefficients of molecular nitrogen”, Mol. Phys. 115, 869-878 (2017). link PDF supplementary info
  • S. Yang, A. J. Schultz, D. A. Kofke, “Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State”, J. Chem. Eng. Data 61, 4296-4312 (2016). link PDF supplementary info
  • H. Do, C. Feng, A. J. Schultz, D. A. Kofke, R. J. Wheatley, “Calculation high-order virial coefficients for the square-well potential”, Phys. Rev. E 94, 013301 (2016). link PDF supplementary info
  • A. J. Schultz, S. G. Moustafa, W. S. Lin, S. J. Weinstein, D. A. Kofke, “Reformulation of Ensemble Averages via Coordinate Mapping”, J. Chem. Theory Comput. 12, 1491-1498 (2016). link PDF supplementary info
  • A. J. Schultz, D. A. Kofke, “Vapor-phase metastability and condensation via the virial equation of state with extrapolated coefficients”, Fluid Phase Equilib. 409, 12-18 (2016). link PDF
  • S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015). link PDF
  • J. R. Elliott, A. J. Schultz, D. A. Kofke, “Combined temperature and density series for fluid-phase properties. I. Square-well spheres”, J. Chem. Phys. 143, 114110 (2015). link PDF supplementary info
  • N. S. Barlow, A. J. Schultz, S. J. Weinstein, D. A. Kofke, “Communication: Analytic continuation of the virial series through the critical point using parametric approximants”, J. Chem. Phys. 143, 071103 (2015). link PDF
  • C. Feng, A. J. Schultz, V. Chaudhary, D. A. Kofke, “Eighth to sixteenth virial coefficients of the Lennard-Jones model”, J. Chem. Phys. 143, 044504 (2015). link PDF supplementary info
  • A. J. Schultz, D. A. Kofke, A. H. Harvey, “Molecular-based virial coefficients of CO2-H2O mixtures”, AIChE J. 61, 3029-3037 (2015). link PDF supplementary info
  • J. H. Yang, A. J. Schultz, J. R. Errington, D. A. Kofke, “The rate of convergence of the virial series in confined systems”, Mol. Phys. 113, 1179-1189 (2015). link PDF
  • S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates”, Ind. Eng. Chem. Res. 54, 4487-4496 (2015). link PDF supplementary info
  • A. J. Schultz, D. A. Kofke, “Etomica: An Object-Oriented Framework for Molecular Simulation”, J. Comput. Chem. 36, 573-583 (2015). link PDF
  • A. J. Schultz, D. A. Kofke, “Quantifying Computational Effort Required for Stochastic Averages”, J. Chem. Theory Comput. 10, 5229-5234 (2014). link PDF
  • S. Yang, A. J. Schultz, D. A. Kofke, A. H. Harvey, “Interpreting Gas-Saturation Vapor-Pressure Measurements Using Virial Coefficients Derived from Molecular Models”, J. Chem. Eng. Data 59, 3183-3192 (2014). link supplementary info
  • N. S. Barlow, A. J. Schultz, D. A. Kofke, S. J. Weinstein, “Critical Isotherms from Virial Series Using Asymptotically Consistent Approximants”, AIChE J. 60, 3336-3349 (2014). link PDF
  • A. J. Schultz, D. A. Kofke, “Fifth to eleventh virial coefficients of hard spheres”, Phys. Rev. E 90, 023301 (2014). link PDF
  • S. G. Moustafa, A. J. Schultz, D. A. Kofke, “A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation”, J. Chem. Phys. 139, 084105 (2013). link PDF
  • H. M. Kim, A. J. Schultz, D. A. Kofke, “Second through fifth virial coefficients for model methane-ethane mixtures”, Fluid Phase Equilib. 351, 69-73 (2013). link PDF
  • J. H. Yang, A. J. Schultz, J. R. Errington, D. A. Kofke, “Calculation of inhomogeneous-fluid cluster expansions with application to the hard-sphere/hard-wall system”, J. Chem. Phys. 138, 134706 (2013). link PDF
  • A. J. Schultz, N. S. Barlow, V. Chaudhary, D. A. Kofke, “Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors”, Mol. Phys. 111, 535-543 (2013). link PDF
  • N. S. Barlow, A. J. Schultz, S. J. Weinstein, D. A. Kofke, “An asymptotically consistent approximant method with application to soft- and hard-sphere fluids”, J. Chem. Phys. 137, 204102 (2012). link PDF
  • H. M. Kim, A. J. Schultz, D. A. Kofke, “Virial Equation of State of Water Based on Wertheim's Association Theory”, J. Phys. Chem. B 116, 14078-14088 (2012). link
  • K. R. S. Shaul, A. J. Schultz, D. A. Kofke, “Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4”, J. Chem. Phys. 137, 184101 (2012). link PDF supplementary info
  • K. R. S. Shaul, A. J. Schultz, D. A. Kofke, M. R. Moldover, “Semiclassical fifth virial coefficients for improved ab initio helium-4 standards”, Chem. Phys. Lett. 531, 11-17 (2012). link PDF
  • M. S. Sellers, A. J. Schultz, D. A. Kofke, C. Basaran, “Solute Effects on β-Sn Grain Boundary Energy and Shear Stress”, J. Nanomechanics and Micromechanics 1, 41-50 (2011). link
  • K. R. S. Shaul, A. J. Schultz, A. Perera, D. A. Kofke, “Integral-equation theories and Mayer-sampling Monte Carlo: a tandem approach for computing virial coefficients of simple fluids”, Mol. Phys. 109, 2395-2406 (2011). link
  • K. R. S. Shaul, A. J. Schultz, D. A. Kofke, “Mayer-sampling Monte Carlo calculations of uniquely flexible contributions to virial coefficients”, J. Chem. Phys. 135, 124101 (2011). link PDF
  • A. J. Schultz, D. A. Kofke, “Algorithm for constant-pressure Monte Carlo simulation of crystalline solids”, Phys. Rev. E 84, 046712 (2011). link PDF
  • T. B. Tan, A. J. Schultz, D. A. Kofke, “Virial coefficients, equation of state, and solid-fluid coexistence for the soft sphere model”, Mol. Phys. 109, 123-132 (2011). link
  • M. S. Sellers, A. J. Schultz, C. Basaran, D. A. Kofke, “Effect of Cu and Ag solute segregation on beta Sn grain boundary diffusivity”, J. Appl. Phys. 110, 013528 (2011). link PDF
  • T. B. Tan, A. J. Schultz, D. A. Kofke, “Efficient calculation of alpha- and beta-nitrogen free energies and coexistence conditions via overlap sampling with targeted perturbation”, J. Chem. Phys. 135, 044125 (2011). link PDF
  • K. R. S. Shaul, A. J. Schultz, D. A. Kofke, “Mayer-sampling Monte Carlo calculations of methanol virial coefficients”, Mol. Simul. 36, 1282-1288 (2010). link PDF
  • K. R. S. Shaul, A. J. Schultz, D. A. Kofke, “The effect of truncation and shift on virial coefficients of Lennard-Jones potentials”, Collect. Czech. Chem. Commun. 75, 447-462 (2010). link PDF
  • M. S. Sellers, A. J. Schultz, C. Basaran, D. A. Kofke, “beta-Sn grain-boundary structure and self-diffusivity via molecular dynamics simulations”, Phys. Rev. B 81, 134111 (2010). link PDF
  • M. S. Sellers, A. J. Schultz, C. Basaran, D. A. Kofke, “Atomistic modeling of beta-Sn surface energies and adatom diffusivity”, Appl. Surf. Sci. 256, 4402-4407 (2010). link PDF
  • T. B. Tan, A. J. Schultz, D. A. Kofke, “Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation”, J. Chem. Phys. 132, 214103 (2010). link PDF
  • H. M. Kim, A. J. Schultz, D. A. Kofke, “Molecular based modeling of associating fluids via calculation of Wertheim cluster integrals”, J. Phys. Chem. B 114, 11515-11524 (2010). link PDF (free reg. required)
  • A. J. Schultz, D. A. Kofke, “Virial coefficients of model alkanes”, J. Chem. Phys. 133, 104101 (2010). link PDF supplementary info
  • T. B. Tan, A. J. Schultz, D. A. Kofke, “Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation”, J. Chem. Phys. 133, 134104 (2010). link PDF
  • A. J. Schultz, K. R. S. Shaul, S. Yang, D. A. Kofke, “Modeling solubility in supercritical fluids via the virial equation of state”, J. Supercrit. Fluids 55, 479-484 (2010). link PDF
  • A. J. Schultz, D. A. Kofke, “Sixth, seventh and eighth virial coefficients of the Lennard-Jones model”, Mol. Phys. 107, 2309-2318 (2009). link
  • A. J. Schultz, D. A. Kofke, “Interpolation of virial coefficients”, Mol. Phys. 107, 1431-1436 (2009). link
  • S. D. Li, M. S. Sellers, C. Basaran, A. J. Schultz, D. A. Kofke, “Lattice strain due to an atomic vacancy”, Int. J. Mol. Sci. 10, 2798-2808 (2009). link PDF
  • K. M. Benjamin, A. J. Schultz, D. A. Kofke, “Fourth and fifth virial coefficients of polarizable water”, J. Phys. Chem. B 113, 7810-7815 (2009). link PDF (free reg. required) erratum
  • A. J. Schultz, D. A. Kofke, “Virial coefficients of Lennard-Jones mixtures”, J. Chem. Phys. 130, 224104 (2009). link PDF supplementary info
  • A. J. Schultz, C. K. Hall, J. Genzer, “Obtaining concentration profiles from computer simulation structure factors”, Macromolecules 40, 2629-2632 (2007). link
  • K. M. Benjamin, J. K. Singh, A. J. Schultz, D. A. Kofke, “Higher-order virial coefficients of water models”, J. Phys. Chem. B 111, 11463-11473 (2007). link PDF
  • K. M. Benjamin, A. J. Schultz, D. A. Kofke, “Virial coefficients of polarizable water: Applications to thermodynamic properties and molecular clustering”, J. Phys. Chem. C 111, 16021-16027 (2007). link PDF
  • K. M. Benjamin, A. J. Schultz, D. A. Kofke, “Gas-phase molecular clustering of TIP4P and SPC/E water models from higher-order virial coefficients”, Ind. Eng. Chem. Res. 45, 5566-5573 (2006). link PDF
  • A. J. Schultz, C. K. Hall, J. Genzer, “Computer simulation of block copolymer/nanoparticle composites”, Macromolecules 38, 3007-3016 (2005). link
  • A. J. Schultz, C. K. Hall, J. Genzer, “Box length search algorithm for molecular simulation of systems containing periodic structures”, J. Chem. Phys. 120, 2049-2055 (2004). link PDF
  • A. J. Schultz, C. K. Hall, J. Genzer, “Computer simulation of copolymer phase behavior”, J. Chem. Phys. 117, 10329-10338 (2002). link PDF