Sort by coauthor Filter by journal year Search Clear

• H. W. Hatch, D. W. Siderius, J. R. Errington, V. K. Shen, “Efficiency Comparison of Single- and Multiple-Macrostate Grand Canonical Ensemble Transition-Matrix Monte Carlo Simulations”, J. Phys. Chem. B 127, 3041-3051 (2023).
• H. W. Hatch, D. W. Siderius, J. R. Errington, V. K. Shen, “Efficiency Comparison of Single- and Multiple-Macrostate Grand Canonical Ensemble Transition-Matrix Monte Carlo Simulations”, J. Phys. Chem. B 127, 3041-3051 (2023).
• D. W. Siderius, H. W. Hatch, J. R. Errington, V. K. Shen, “Comments on "Monte Carlo simulations for water adsorption in porous materials: Best practices and new insights"”, AIChE J. 68, e17686 (2022).
• Y. Q. Chen, A. J. Schultz, J. R. Errington, “Coupled Monte Carlo and Molecular Dynamics Simulations on Interfacial Properties of Antifouling Polymer Membranes”, J. Phys. Chem. B 125, 8193-8204 (2021).
• N. A. Mahynski, H. W. Hatch, M. Witman, D. A. Sheen, J. R. Errington, V. K. Shen, “Flat-histogram extrapolation as a useful tool in the age of big data”, Mol. Simul. 47, 395-407 (2021).
• H. W. Hatch, S. W. Hall, J. R. Errington, V. K. Shen, “Improving the efficiency of Monte Carlo simulations of ions using expanded grand canonical ensembles”, J. Chem. Phys. 151, 144109 (2019).
• W. J. Guo, J. R. Errington, “Effect of Surface Hydrophilicity on the Interfacial Properties of a Model Octane-Water-Silica System”, J. Phys. Chem. C 123, 19649-19658 (2019).
• K. Jain, A. J. Schultz, J. R. Errington, “Construction of the interface potential from a series of canonical ensemble simulations”, J. Chem. Phys. 151, 044103 (2019).
• K. Jain, A. J. Schultz, J. R. Errington, “Application of the interface potential approach for studying wetting behavior within a molecular dynamics framework”, J. Chem. Phys. 150, 204118 (2019).
• W. J. Guo, J. R. Errington, “Effect of Carboxylic Acid on the Wetting Properties of a Model Water-Octane-Silica System”, Langmuir 35, 6540-6549 (2019).
• K. Jain, K. S. Rane, J. R. Errington, “Using isothermal-isobaric Monte Carlo simulation to study the wetting behavior of model systems”, J. Chem. Phys. 150, 084110 (2019).
• A. Purohit, A. J. Schultz, S. G. Moustafa, J. R. Errington, D. A. Kofke, “Free energy and concentration of crystalline vacancies by molecular simulation”, Mol. Phys. 116, 3027-3041 (2018). PDF
• W. J. Guo, P. Bali, J. R. Errington, “Calculation of the Saturation Properties of a Model Octane-Water System Using Monte Carlo Simulation”, J. Phys. Chem. B 122, 6260-6271 (2018).
• W. J. Guo, J. R. Errington, “Monte Carlo Simulation Strategies to Compute the Interfacial Properties of a Model Octane-Water-Silica System”, J. Phys. Chem. C 122, 17309-17318 (2018).
• N. A. Mahynski, M. A. Blanco, J. R. Errington, V. K. Shen, “Predicting low-temperature free energy landscapes with flat-histogram Monte Carlo methods”, J. Chem. Phys. 146, 074101 (2017).
• N. A. Mahynski, J. R. Errington, V. K. Shen, “Temperature extrapolation of multicomponent grand canonical free energy landscapes”, J. Chem. Phys. 147, 054105 (2017).
• N. A. Mahynski, J. R. Errington, V. K. Shen, “Multivariable extrapolation of grand canonical free energy landscapes”, J. Chem. Phys. 147, 234111 (2017).
• 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).
• 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).
• 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). 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).
• 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).
• 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).
• 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).
• K. S. Rane, J. R. Errington, “Saturation Properties of 1-Alkyl-3-methylimidazolium Based Ionic Liquids”, J. Phys. Chem. B 118, 8734-8743 (2014).
• V. Kumar, J. R. Errington, “Impact of Small-Scale Geometric Roughness on Wetting Behavior”, Langmuir 29, 11815-11820 (2013).
• 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).
• 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).
• V. Kumar, J. R. Errington, “Wetting Behavior of Water near Nonpolar Surfaces”, J. Phys. Chem. C 117, 23017-23026 (2013).
• 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).
• 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).
• V. Kumar, J. R. Errington, “Understanding wetting of immiscible liquids near a solid surface using molecular simulation”, J. Chem. Phys. 139, 064110 (2013).
• 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).
• 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).
• 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).
• 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). 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).
• 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).
• 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).
• 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).
• 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).
• M. J. Pond, J. R. Errington, T. M. Truskett, “Mapping between long-time molecular and Brownian dynamics”, Soft Matter 7, 9859-9862 (2011).
• 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).
• 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).
• 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).
• E. M. Grzelak, V. K. Shen, J. R. Errington, “Molecular Simulation Study of Anisotropic Wetting”, Langmuir 26, 8274-8281 (2010).
• 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).
• E. M. Grzelak, J. R. Errington, “Nanoscale Limit to the Applicability of Wenzel's Equation”, Langmuir 26, 13297-13304 (2010).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• E. M. Grzelak, J. R. Errington, “Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation”, J. Chem. Phys. 128, 014710 (2008).
• 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).
• 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).
• 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).
• 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).
• 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).
• M. S. Sellers, J. R. Errington, “Influence of substrate strength on wetting behavior”, J. Phys. Chem. C 112, 12905-12913 (2008).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• 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).
• J. R. Errington, D. A. Kofke, “Calculation of surface tension via area sampling”, J. Chem. Phys. 127, 174709 (2007). PDF
• J. Mittal, J. R. Errington, T. M. Truskett, “Relationship between thermodynamics and dynamics of supercooled liquids”, J. Chem. Phys. 125, 076102 (2006).
• V. K. Shen, J. R. Errington, “Determination of surface tension in binary mixtures using transition-matrix Monte Carlo”, J. Chem. Phys. 124, 024721 (2006).
• 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).
• 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).
• 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).
• 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).
• 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).
• J. Mittal, J. R. Errington, T. M. Truskett, “Using available volume to predict fluid diffusivity in random media”, Phys. Rev. E 74, 040102 (2006).
• J. R. Errington, T. M. Truskett, J. Mittal, “Excess-entropy-based anomalies for a waterlike fluid”, J. Chem. Phys. 125, 244502 (2006).
• 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).
• 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).
• 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).
• J. R. Errington, V. K. Shen, “Direct evaluation of multicomponent phase equilibria using flat-histogram methods”, J. Chem. Phys. 123, 164103 (2005).
• J. R. Errington, D. W. Wilbert, “Prewetting boundary tensions from Monte Carlo simulation”, Phys. Rev. Lett. 95, 226107 (2005).
• 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).
• 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).
• J. R. Errington, “Prewetting transitions for a model argon on solid carbon dioxide system”, Langmuir 20, 3798-3804 (2004).
• 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).
• J. R. Errington, P. G. Debenedetti, S. Torquato, “Quantification of order in the Lennard-Jones system”, J. Chem. Phys. 118, 2256-2263 (2003).
• J. R. Errington, “Evaluating surface tension using grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling”, Phys. Rev. E 67, 012102 (2003).
• J. R. Errington, “Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation”, J. Chem. Phys. 118, 9915-9925 (2003).
• 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). PDF
• J. R. Errington, P. G. Debenedetti, S. Torquato, “Cooperative origin of low-density domains in liquid water”, Phys. Rev. Lett. 89, 215503 (2002).
• J. R. Errington, P. G. Debenedetti, “Relationship between structural order and the anomalies of liquid water”, Nature 409, 318-321 (2001).
• 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).
• 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).
• 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). abstract
• J. R. Errington, A. Z. Panagiotopoulos, “New intermolecular potential models for benzene and cyclohexane”, J. Chem. Phys. 111, 9731-9738 (1999).
• 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).
• 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).
• 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).
• 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).