Jeffrey R. Errington

PhD

Jeffrey R. Errington

PhD

Jeffrey R. Errington

PhD

Research Topics

Molecular simulation, statistical thermodynamics, interfacial phenomena

Contact Information

509 Furnas Hall

412M Bonner Hall

Buffalo NY, 14260

Phone: (716) 645-1184

Fax: (716) 645-3822

jerring@buffalo.edu

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Publications

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  • W. P. Krekelberg, D. W. Siderius, V. K. Shen, T. M. Truskett, J. R. Errington, “Connection Between Thermodynamics and Dynamics of Simple Fluids in Pores: Impact of Fluid-Fluid Interaction Range and Fluid Solid Interaction Strength”, J. Phys. Chem. C 121, 16316-16327 (2017). link
  • G. Pandav, V. Pryamitsyn, J. Errington, V. Ganesan, “Multibody Interactions, Phase Behavior, and Clustering in Nanoparticle-Polyelectrolyte Mixtures”, J. Phys. Chem. B 119, 14536-14550 (2015). link
  • 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
  • K. S. Rane, V. Kumar, S. Wierzchowski, M. Shaik, J. R. Errington, “Liquid-Vapor Phase Behavior of Asphaltene-like Molecules”, Ind. Eng. Chem. Res. 53, 17833-17842 (2014). link
  • V. Kumar, K. S. Rane, S. Wierzchowski, M. Shaik, J. R. Errington, “Evaluation of the Performance of GAFF and CGenFF in the Prediction of Liquid-Vapor Saturation Properties of Naphthalene Derivatives”, Ind. Eng. Chem. Res. 53, 16072-16081 (2014). link
  • K. S. Rane, J. R. Errington, “Understanding the influence of Coulomb and dispersion interactions on the wetting behavior of ionic liquids”, J. Chem. Phys. 141, 174706 (2014). link
  • A. Jain, J. R. Errington, T. M. Truskett, “Dimensionality and Design of Isotropic Interactions that Stabilize Honeycomb, Square, Simple Cubic, and Diamond Lattices”, Phys. Rev. X 4, 031049 (2014). link
  • K. S. Rane, J. R. Errington, “Saturation Properties of 1-Alkyl-3-methylimidazolium Based Ionic Liquids”, J. Phys. Chem. B 118, 8734-8743 (2014). link
  • V. Kumar, J. R. Errington, “Impact of Small-Scale Geometric Roughness on Wetting Behavior”, Langmuir 29, 11815-11820 (2013). link
  • T. S. Ingebrigtsen, J. R. Errington, T. M. Truskett, J. C. Dyre, “Predicting How Nanoconfinement Changes the Relaxation Time of a Supercooled Liquid”, Phys. Rev. Lett. 111, 235901 (2013). link
  • W. P. Krekelberg, D. W. Siderius, V. K. Shen, T. M. Truskett, J. R. Errington, “Connection between Thermodynamics and Dynamics of Simple Fluids in Highly Attractive Pores”, Langmuir 29, 14527-14535 (2013). link
  • V. Kumar, J. R. Errington, “Wetting Behavior of Water near Nonpolar Surfaces”, J. Phys. Chem. C 117, 23017-23026 (2013). link
  • V. Kumar, J. R. Errington, “Application of the interface potential approach to calculate the wetting properties of a water model system”, Mol. Simul. 39, 1143-1152 (2013). link
  • A. Jain, J. R. Errington, T. M. Truskett, “Communication: Phase behavior of materials with isotropic interactions designed by inverse strategies to favor diamond and simple cubic lattice ground states”, J. Chem. Phys. 139, 141102 (2013). link
  • V. Kumar, J. R. Errington, “Understanding wetting of immiscible liquids near a solid surface using molecular simulation”, J. Chem. Phys. 139, 064110 (2013). link
  • K. S. Rane, J. R. Errington, “Using Monte Carlo Simulation to Compute Liquid-Vapor Saturation Properties of Ionic Liquids”, J. Phys. Chem. B 117, 8018-8030 (2013). link
  • K. S. Rane, S. Murali, J. R. Errington, “Monte Carlo Simulation Methods for Computing Liquid-Vapor Saturation Properties of Model Systems”, J. Chem. Theory Comput. 9, 2552-2566 (2013). link
  • V. Kumar, J. R. Errington, “Monte Carlo simulation strategies to compute interfacial and bulk properties of binary fluid mixtures”, J. Chem. Phys. 138, 174112 (2013). link
  • 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. Jain, J. R. Errington, T. M. Truskett, “Inverse design of simple pairwise interactions with low-coordinated 3D lattice ground states”, Soft Matter 9, 3866-3870 (2013). link
  • J. Carmer, G. Goel, M. J. Pond, J. R. Errington, T. M. Truskett, “Enhancing tracer diffusivity by tuning interparticle interactions and coordination shell structure”, Soft Matter 8, 4083-4089 (2012). link
  • V. Kumar, S. Sridhar, J. R. Errington, “Monte Carlo simulation strategies for computing the wetting properties of fluids at geometrically rough surfaces”, J. Chem. Phys. 135, 184702 (2011). link
  • K. S. Rane, V. Kumar, J. R. Errington, “Monte Carlo simulation methods for computing the wetting and drying properties of model systems”, J. Chem. Phys. 135, 234102 (2011). link
  • W. P. Krekelberg, V. K. Shen, J. R. Errington, T. M. Truskett, “Impact of surface roughness on diffusion of confined fluids”, J. Chem. Phys. 135, 154502 (2011). link
  • M. J. Pond, J. R. Errington, T. M. Truskett, “Mapping between long-time molecular and Brownian dynamics”, Soft Matter 7, 9859-9862 (2011). link
  • M. J. Pond, J. R. Errington, T. M. Truskett, “Implications of the effective one-component analysis of pair correlations in colloidal fluids with polydispersity”, J. Chem. Phys. 135, 124513 (2011). link
  • M. J. Pond, J. R. Errington, T. M. Truskett, “Communication: Generalizing Rosenfeld's excess-entropy scaling to predict long-time diffusivity in dense fluids of Brownian particles: From hard to ultrasoft interactions”, J. Chem. Phys. 134, 081101 (2011). link
  • J. Mittal, J. R. Errington, T. M. Truskett, “Relationship between thermodynamics and dynamics of supercooled liquids (vol 125, 076102, 2006)”, J. Chem. Phys. 132, 169904 (2010). link
  • E. M. Grzelak, V. K. Shen, J. R. Errington, “Molecular Simulation Study of Anisotropic Wetting”, Langmuir 26, 8274-8281 (2010). link
  • E. M. Grzelak, J. R. Errington, “Calculation of interfacial properties via free-energy-based molecular simulation: The influence of system size”, J. Chem. Phys. 132, 224702 (2010). link
  • E. M. Grzelak, J. R. Errington, “Nanoscale Limit to the Applicability of Wenzel's Equation”, Langmuir 26, 13297-13304 (2010). link
  • R. Chopra, T. M. Truskett, J. R. Errington, “On the Use of Excess Entropy Scaling to Describe the Dynamic Properties of Water”, J. Phys. Chem. B 114, 10558-10566 (2010). link
  • R. Chopra, T. M. Truskett, J. R. Errington, “Excess entropy scaling of dynamic quantities for fluids of dumbbell-shaped particles”, J. Chem. Phys. 133, 104506 (2010). link
  • R. Chopra, T. M. Truskett, J. R. Errington, “Excess-entropy scaling of dynamics for a confined fluid of dumbbell-shaped particles”, Phys. Rev. E 82, 041201 (2010). link
  • R. Chopra, T. M. Truskett, J. R. Errington, “On the Use of Excess Entropy Scaling To Describe Single-Molecule and Collective Dynamic Properties of Hydrocarbon Isomer Fluids”, J. Phys. Chem. B 114, 16487-16493 (2010). link
  • W. P. Krekelberg, V. K. Shen, J. R. Errington, T. M. Truskett, “Response to "Comment on 'Residual multiparticle entropy does not generally change sign near freezing' " [J. Chem. Phys. 130, 037101 (2009)]”, J. Chem. Phys. 130, 037102 (2009). link
  • W. P. Krekelberg, T. Kumar, J. Mittal, J. R. Errington, T. M. Truskett, “Anomalous structure and dynamics of the Gaussian-core fluid”, Phys. Rev. E 79, 031203 (2009). link
  • G. Goel, W. P. Krekelberg, M. J. Pond, J. Mittal, V. K. Shen, J. R. Errington, T. M. Truskett, “Available states and available space: static properties that predict self-diffusivity of confined fluids”, J. Stat. Mech.-Theory Exp. , P04006 (2009). link
  • V. K. Shen, J. K. Cheung, J. R. Errington, T. M. Truskett, “Insights Into Crowding Effects on Protein Stability From a Coarse-Grained Model”, J. Biomech. Eng.-Trans. ASME 131, 071002 (2009). link
  • M. J. Pond, W. P. Krekelberg, V. K. Shen, J. R. Errington, T. M. Truskett, “Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures”, J. Chem. Phys. 131, 161101 (2009). link
  • W. P. Krekelberg, M. J. Pond, G. Goel, V. K. Shen, J. R. Errington, T. M. Truskett, “Generalized Rosenfeld scalings for tracer diffusivities in not-so-simple fluids: Mixtures and soft particles”, Phys. Rev. E 80, 061205 (2009). link
  • E. M. Grzelak, J. R. Errington, “Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation”, J. Chem. Phys. 128, 014710 (2008). link
  • G. Goel, W. P. Krekelberg, J. R. Errington, T. M. Truskett, “Tuning density profiles and mobility of inhomogeneous fluids”, Phys. Rev. Lett. 100, 106001 (2008). link
  • J. Mittal, T. M. Truskett, J. R. Errington, G. Hummer, “Layering and position-dependent diffusive dynamics of confined fluids”, Phys. Rev. Lett. 100, 145901 (2008). link
  • W. P. Krekelberg, V. K. Shen, J. R. Errington, T. M. Truskett, “Residual multiparticle entropy does not generally change sign near freezing”, J. Chem. Phys. 128, 161101 (2008). link
  • R. Godawat, S. N. Jamadagni, J. R. Errington, S. Garde, “Structure, stability, and rupture of free and supported liquid films and assemblies in molecular simulations”, Ind. Eng. Chem. Res. 47, 3582-3590 (2008). link
  • A. S. Paluch, V. K. Shen, J. R. Errington, “Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria”, Ind. Eng. Chem. Res. 47, 4533-4541 (2008). link
  • M. S. Sellers, J. R. Errington, “Influence of substrate strength on wetting behavior”, J. Phys. Chem. C 112, 12905-12913 (2008). link
  • T. W. Rosch, J. R. Errington, “Fluid phase behavior of a model colloid-polymer mixture: Influence of polymer size and interaction strength”, J. Chem. Phys. 129, 164907 (2008). link
  • T. W. Rosch, J. R. Errington, “Phase Behavior of Model Confined Fluids. Influence of Substrate-Fluid Interaction Strength”, J. Phys. Chem. B 112, 14911-14919 (2008). link
  • J. Mittal, W. P. Krekelberg, J. R. Errington, T. M. Truskett, “Computing Free Volume, Structural Order, and Entropy of Liquids and Glasses”, Rev. Comput. Chem. 25, 125-158 (2007). link
  • J. Mittal, J. R. Errington, T. M. Truskett, “Quantitative link between single-particle dynamics and static structure of supercooled liquids (vol 125, art no 204501, 2006)”, J. Phys. Chem. B 111, 5531-5531 (2007). link
  • J. Mittal, J. R. Errington, T. M. Truskett, “Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids”, J. Phys. Chem. B 111, 10054-10063 (2007). link
  • J. R. Errington, T. M. Truskett, J. Mittal, “Excess-entropy-based anomalies for a waterlike fluid (vol 125, art no 244502, 2006)”, J. Chem. Phys. 126, 189901 (2007). link
  • J. K. Cheung, V. K. Shen, J. R. Errington, T. M. Truskett, “Coarse-grained strategy for modeling protein stability in concentrated solutions. III: Directional protein interactions”, Biophys. J. 92, 4316-4324 (2007). link
  • V. K. Shen, R. D. Mountain, J. R. Errington, “Comparative study of the effect of tail corrections on surface tension determined by molecular simulation”, J. Phys. Chem. B 111, 6198-6207 (2007). link
  • J. Mittal, J. R. Errington, T. M. Truskett, “Does confining the hard-sphere fluid between hard walls change its average properties?”, J. Chem. Phys. 126, 244708 (2007). link
  • J. Mittal, V. K. Shen, J. R. Errington, T. M. Truskett, “Confinement, entropy, and single-particle dynamics of equilibrium hard-sphere mixtures”, J. Chem. Phys. 127, 154513 (2007). link
  • T. W. Rosch, J. R. Errington, “Investigation of the phase Behavior of an embedded charge protein model through molecular simulation”, J. Phys. Chem. B 111, 12591-12598 (2007). link
  • J. R. Errington, D. A. Kofke, “Calculation of surface tension via area sampling”, J. Chem. Phys. 127, 174709 (2007). link PDF
  • J. Mittal, J. R. Errington, T. M. Truskett, “Relationship between thermodynamics and dynamics of supercooled liquids”, J. Chem. Phys. 125, 076102 (2006). link
  • V. K. Shen, J. R. Errington, “Determination of surface tension in binary mixtures using transition-matrix Monte Carlo”, J. Chem. Phys. 124, 024721 (2006). link
  • J. K. Singh, J. R. Errington, “Calculation of phase coexistence properties and surface tensions of n-alkanes with grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling”, J. Phys. Chem. B 110, 1369-1376 (2006). link
  • V. K. Shen, J. K. Cheung, J. R. Errington, T. M. Truskett, “Coarse-grained strategy for modeling protein stability in concentrated solutions. II: Phase behavior”, Biophys. J. 90, 1949-1960 (2006). link
  • J. Mittal, J. R. Errington, T. M. Truskett, “Thermodynamics predicts how confinement modifies the dynamics of the equilibrium hard-sphere fluid”, Phys. Rev. Lett. 96, 177804 (2006). link
  • L. G. Macdowell, V. K. Shen, J. R. Errington, “Nucleation and cavitation of spherical, cylindrical, and slablike droplets and bubbles in small systems”, J. Chem. Phys. 125, 034705 (2006). link
  • J. Mittal, J. R. Errington, T. M. Truskett, “Quantitative link between single-particle dynamics and static structure of supercooled liquids”, J. Phys. Chem. B 110, 18147-18150 (2006). link
  • J. Mittal, J. R. Errington, T. M. Truskett, “Using available volume to predict fluid diffusivity in random media”, Phys. Rev. E 74, 040102 (2006). link
  • J. R. Errington, T. M. Truskett, J. Mittal, “Excess-entropy-based anomalies for a waterlike fluid”, J. Chem. Phys. 125, 244502 (2006). link
  • V. K. Shen, J. R. Errington, “Determination of fluid-phase behavior using transition-matrix Monte Carlo: Binary Lennard-Jones mixtures”, J. Chem. Phys. 122, 064508 (2005). link
  • S. L. Lee, P. G. Debenedetti, J. R. Errington, “A computational study of hydration, solution structure, and dynamics in dilute carbohydrate solutions”, J. Chem. Phys. 122, 204511 (2005). link
  • E. C. Cichowski, T. R. Schmidt, J. R. Errington, “Determination of Henry's law constants through transition matrix Monte Carlo simulation”, Fluid Phase Equilib. 236, 58-65 (2005). link
  • J. R. Errington, V. K. Shen, “Direct evaluation of multicomponent phase equilibria using flat-histogram methods”, J. Chem. Phys. 123, 164103 (2005). link
  • J. R. Errington, D. W. Wilbert, “Prewetting boundary tensions from Monte Carlo simulation”, Phys. Rev. Lett. 95, 226107 (2005). link
  • J. R. Errington, “Solid-liquid phase coexistence of the Lennard-Jones system through phase-switch Monte Carlo simulation”, J. Chem. Phys. 120, 3130-3141 (2004). link
  • S. L. Lee, P. G. Debenedetti, J. R. Errington, B. A. Pethica, D. J. Moore, “A calorimetric and spectroscopic study of DNA at low hydration”, J. Phys. Chem. B 108, 3098-3106 (2004). link
  • J. R. Errington, “Prewetting transitions for a model argon on solid carbon dioxide system”, Langmuir 20, 3798-3804 (2004). link
  • V. K. Shen, J. R. Errington, “Metastability and instability in the Lennard-Jones fluid investigated by transition-matrix Monte Carlo”, J. Phys. Chem. B 108, 19595-19606 (2004). link
  • J. R. Errington, P. G. Debenedetti, S. Torquato, “Quantification of order in the Lennard-Jones system”, J. Chem. Phys. 118, 2256-2263 (2003). link
  • J. R. Errington, “Evaluating surface tension using grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling”, Phys. Rev. E 67, 012102 (2003). link
  • J. R. Errington, “Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation”, J. Chem. Phys. 118, 9915-9925 (2003). link
  • J. K. Singh, D. A. Kofke, J. R. Errington, “Surface tension and vapor-liquid phase coexistence of the square-well fluid”, J. Chem. Phys. 119, 3405-3412 (2003). link PDF
  • J. R. Errington, P. G. Debenedetti, S. Torquato, “Cooperative origin of low-density domains in liquid water”, Phys. Rev. Lett. 89, 215503 (2002). link
  • J. R. Errington, P. G. Debenedetti, “Relationship between structural order and the anomalies of liquid water”, Nature 409, 318-321 (2001). link
  • G. C. Boulougouris, J. R. Errington, I. G. Economou, A. Z. Panagiotopoulos, D. N. Theodorou, “Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures”, J. Phys. Chem. B 104, 4958-4963 (2000). link
  • J. R. Errington, A. Z. Panagiotopoulos, “A new intermolecular potential model for the n-alkane homologous series”, J. Phys. Chem. B 103, 6314-6322 (1999). link
  • J. J. Potoff, J. R. Errington, A. Z. Panagiotopoulos, “Molecular simulation of phase equilibria for mixtures of polar and non-polar components”, Mol. Phys. 97, 1073-1083 (1999).
  • J. R. Errington, A. Z. Panagiotopoulos, “New intermolecular potential models for benzene and cyclohexane”, J. Chem. Phys. 111, 9731-9738 (1999). link
  • J. R. Errington, A. Z. Panagiotopoulos, “Phase equilibria of the modified Buckingham exponential-6 potential from Hamiltonian scaling grand canonical Monte Carlo”, J. Chem. Phys. 109, 1093-1100 (1998). link
  • J. R. Errington, K. Kiyohara, K. E. Gubbins, A. Z. Panagiotopoulos, “Monte Carlo simulation of high-pressure phase equilibria in aqueous systems”, Fluid Phase Equilib. 150, 33-40 (1998). link
  • J. R. Errington, A. Z. Panagiotopoulos, “A fixed point charge model for water optimized to the vapor-liquid coexistence properties”, J. Phys. Chem. B 102, 7470-7475 (1998). link
  • J. R. Errington, G. C. Boulougouris, I. G. Economou, A. Z. Panagiotopoulos, D. N. Theodorou, “Molecular simulation of phase equilibria for water-methane and water-ethane mixtures”, J. Phys. Chem. B 102, 8865-8873 (1998). link

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