Selected to appear in Vir. J. BioPhys. Res. (June 1, 2005).
See also the related News and Views entitled "Water structure: Order and oddities" by S. Sastry, Nature 409, 300 (2001). (link)
Publications
| Invited Review Articles and Book Chapters | ||
| "Concentration and crowding effects on protein stability from a coarse-grained model", J. K. Cheung, V. K. Shen, J. R. Errington, and T. M. Truskett, in Statistical Mechanics of Cellular Systems and Processes, M. H. Zaman, ed. Cambridge University Press, in press. | ||
| "Computing free volume, structural order, and entropy of liquids and glasses", J. Mittal, W. P. Krekelberg, J. R. Errington, and T. M. Truskett, Reviews in Computational Chemistry 25, 125-158 (2007). | ||
| Publications in Peer-Reviewed Journals | ||
| "Insights into crowding effects on protein stability from a coarse-grained model", V. K. Shen, J. K. Cheung, J. R. Errington, and T. M. Truskett, submitted. | ||
| "Fluid phase behavior of a model colloid-polymer mixture. Influence of polymer size and interaction strength", T. W. Rosch and J. R. Errington, J. Chem. Phys. 129, 164907:1-9 (2008). | ||
| "The phase behavior of model confined fluids. Influence of substrate-fluid interaction strength", T. W. Rosch and J. R. Errington, J. Phys. Chem. B, 112, 14911-14919 (2008). | ||
| link | "Influence of substrate strength on wetting behavior", M. S. Sellers and J. R. Errington, J. Phys. Chem. C 112, 12905-12913 (2008). | |
| link | "Structure, stability, and rupture of free and supported liquid films and assemblies in molecular simulations", R. Godawat, S. Jamadagni, J. R. Errington, and S. Garde, Ind. Eng. Chem. Res. 47, 3582-3590 (2008). | |
| “Residual multiparticle entropy does not generally change sign near freezing”, W. P. Krekelberg, V. K. Shen, J. R. Errington, and T. M. Truskett, J. Chem. Phys. 128, 161101:1-3 (2008). | ||
| link | “Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo to determine phase equilibria”, A. S. Paluch, V. K. Shen, and J. R. Errington, Ind. Eng. Chem. Res. 47, 4533-4541 (2008). | |
| "Layering and position-dependent diffusive dynamics of confined fluids", J. Mittal, T. M. Truskett, J. R. Errington, and G. Hummer, Phys. Rev. Lett. 100, 145901:1-4 (2008). | ||
| “Tuning density profiles and mobility of inhomogeneous fluids”, G. Goel, W. P. Krekelberg, J. R. Errington, and T. M. Truskett, Phys. Rev. Lett. 100, 106001:1-4 (2008). | ||
| "Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation", E. M. Grzelak and J. R. Errington, J. Chem. Phys. 128, 014710:1-10 (2008). | ||
| 2007 | ||
| "Confinement, entropy, and single-particle dynamics of equilibrium hard-sphere mixtures", J. Mittal, V. K. Shen, J. R. Errington, and T. M. Truskett, J. Chem. Phys. 127, 154513:1-8 (2007). | ||
| "Calculation of surface tension via area sampling", J. R. Errington and D. A. Kofke, J. Chem. Phys. 127, 174709:1-12 (2007). | ||
| link | "Investigation of the phase behavior of an embedded charge protein model through molecular simulation", T. W. Rosch and J. R. Errington, J. Phys. Chem. B, 111, 12591-12598 (2007). | |
| link | "Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids", J. Mittal, J. R. Errington, and T. M. Truskett, (feature article, cover), J. Phys. Chem. B 111, 10054-10063 (2007). |
|
| "Does confining the hard-sphere fluid between hard walls change its average properties?", J. Mittal, J. R. Errington, and T. M. Truskett, J. Chem. Phys. 126, 244708:1-8 (2007). | ||
| link | "Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation", V. K. Shen, R. D. Mountain, and J. R. Errington, J. Phys. Chem. B 111, 6198-6207 (2007). | |
| "Coarse-grained strategy for modeling protein stability in concentrated solutions III: Directional protein interactions", J. K. Cheung, V. K. Shen, J. R. Errington, and T. M. Truskett, Biophys. J. 92, 4316-4324 (2007). | ||
| 2006 | ||
| "Excess entropy-based anomalies for a water-like fluid", J. R. Errington, T. M. Truskett, and J. Mittal, J. Chem. Phys. 125, 244502:1-8 (2006). | ||
| link | “Quantitative Link between Single-Particle Dynamics and Static Structure of Supercooled Liquids”, J. Mittal, J. R. Errington, and T. M. Truskett, J. Phys. Chem. B 110, 18147-18150 (2006). | |
| “Relationship between thermodynamics and dynamics of supercooled liquids”, J. Mittal, J. R. Errington, and T. M. Truskett, J. Chem. Phys. 125, 076102:1-2 (2006). | ||
| “Using available volume to predict fluid diffusivity in random media”, J. Mittal, J. R. Errington, and T. M. Truskett, Phys. Rev. E 74, 040102:1-4 (2006). | ||
| “Thermodynamics Predicts How Confinement Modifies the Dynamics of the Equilibrium Hard-Sphere Fluid”, J. Mittal, J. R. Errington, and T. M. Truskett, Phys. Rev. Lett. 96, 177804:1-4 (2006). | ||
| “Nucleation and cavitation of spherical, cylindrical, and slablike droplets and bubbles in small systems”, L. G. MacDowell, V. K. Shen, and J. R. Errington, J. Chem. Phys. 125, 034705:1-15 (2006). | ||
| “Coarse-grained strategy for modeling protein stability in concentrated solutions II: Phase behavior”, V. K. Shen, J. K. Cheung, J. R. Errington, and T. M. Truskett, Biophys. J. 90, 1949-1960 (2006). | ||
| “Determination of Surface Tension in Binary Mixtures Using Transition-Matrix Monte Carlo”, V. K. Shen and J. R. Errington, J. Chem. Phys. 124, 024721:1-9 (2006). | ||
| link | “Calculation of phase coexistence properties and surface tensions of n-alkanes using grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling”, J. K. Singh and J. R. Errington, J. Phys. Chem. B 110, 1369-1376 (2006). | |
| 2005 | ||
| “Prewetting boundary tensions from Monte Carlo simulation”, J. R. Errington and D. W. Wilbert, Phys. Rev. Lett. 95, 226107:1-4 (2005). | ||
| “Direct evaluation of multi-component phase equilibria using flat histogram methods”, J. R. Errington and V. K. Shen, J. Chem. Phys. 123, 164103:1-9 (2005). | ||
| “Determination of Henry's Law Constants through Transition Matrix Monte Carlo Simulation”, E. C. Cichowski, T. R. Schmidt, J. R. Errington, Fluid Phase Equil. 236, 58-65 (2005). | ||
| “A computational study
of hydration, solution structure, and dynamics in dilute carbohydrate
solutions”, S. L. Lee, P. G. Debenedetti, and J. R. Errington, J. Chem. Phys. 122,
204511:1-10 (2005). Selected to appear in Vir. J. BioPhys. Res. (June 1, 2005). |
||
| “Determination of fluid-phase behavior using transition-matrix Monte Carlo: Binary Lennard-Jones mixtures”, V. K. Shen and J. R. Errington, J. Chem. Phys. 122, 064508:1-17 (2005). | ||
| 2004 | ||
| link | “Metastability and Instability in the Lennard-Jones Fluid Investigated by Transition-Matrix Monte Carlo”, V. K. Shen and J. R. Errington, J. Phys. Chem. B 108, 19595-19606 (2004). | |
| link | “Prewetting Transitions for a Model Argon on Solid Carbon Dioxide System”, J. R. Errington, Langmuir 20, 3798-3804 (2004). | |
| link | “A calorimetric and spectroscopic study of DNA at low hydration”, S. L. Lee, P. G. Debenedetti, J. R. Errington, B. A. Pethica, D. J. Moore, J. Phys. Chem. B 108, 3098-3106 (2004). | |
| “Solid-liquid phase coexistence of the Lennard-Jones system through phase-switch Monte Carlo simulation”, J. R. Errington, J. Chem. Phys. 120, 3130-3141 (2004). | ||
| 2003 | ||
| “Surface tension and vapor-liquid phase coexistence of the square-well fluid”, J. K. Singh, D. A. Kofke, and J. R. Errington, J. Chem. Phys. 119, 3405-3412 (2003). | ||
| “Direct Calculation of Liquid-Vapor Phase Equilibria From Transition Matrix Monte Carlo Simulation”, J. R. Errington, J. Chem. Phys. 118, 9915-9925 (2003). | ||
| “Evaluating Surface Tension Using Grand-Canonical Transition-Matrix Monte Carlo Simulation and Finite-Size Scaling”, J. R. Errington, Phys. Rev. E 67, 012102:1-4 (2003). | ||
| “Quantification of Order in the Lennard-Jones System”, J. R. Errington, P. G. Debenedetti, and S. Torquato, J. Chem. Phys. 118, 2256-2263 (2003). | ||
| 2002 | ||
| “Cooperative Origin of Low-Density Domains in Liquid Water”, J. R. Errington, P. G. Debenedetti, and S. Torquato, Phys. Rev. Lett. 89, 215503:1-4 (2002). | ||
| 2001 | ||
| link | “Relationship Between
Structural Order and the Anomalies of Liquid Water”, J. R. Errington and P. G.
Debenedetti, Nature 409, 318-321 (2001). See also the related News and Views entitled "Water structure: Order and oddities" by S. Sastry, Nature 409, 300 (2001). (link) |
|
| 2000 | ||
| link | “Molecular Simulation of Phase Equilibria for Water – n-Butane and Water – n-Hexane Mixtures”, G. C. Boulougouris, J. R. Errington, I. G. Economou, A. Z. Panagiotopoulos and D. N. Theodorou, J. Phys. Chem. B 104, 4958-4963 (2000). | |
| 1999 | ||
| “Molecular Simulation of Phase Equilibria for Mixtures of Polar and Non-Polar Components”, J. J. Potoff, J. R. Errington and A. Z. Panagiotopoulos, Mol. Phys. 97, 1073-1083 (1999). | ||
| “New Intermolecular Potential Models for Benzene and Cyclohexane”, J. R. Errington and A. Z. Panagiotopoulos, J. Chem. Phys. 111, 9731-9738 (1999). | ||
| link | “A New intermolecular Potential Model for the n-Alkane Homologous Series”, J. R. Errington and A. Z. Panagiotopoulos, J. Phys. Chem. B 103, 6314-6322 (1999). | |
| 1998 | ||
| link | “Molecular Simulation of Phase Equilibria for Water-Methane and Water-Ethane Mixtures”, J. R. Errington, G. C. Boulougouris, I. G. Economou, A. Z. Panagiotopoulos and D. N. Theodorou, J. Phys. Chem. B 102, 8865-8873 (1998). | |
| link | “A Fixed Point Charge Model for Water Optimized to the Vapor-Liquid Coexistence Properties”, J. R. Errington and A. Z. Panagiotopoulos, J. Phys. Chem. B 102, 7470-7475 (1998). | |
| "Phase Coexistence and Critical Properties of the Modified Buckingham Exponential-6 Potential from Hamiltonian Scaling Grand Canonical Monte Carlo”, J. R. Errington and A. Z. Panagiotopoulos, J. Chem. Phys. 109, 1093-1100 (1998). | ||
| “Monte Carlo Simulation of High-Pressure Phase Equilibria in Aqueous Systems”, J. R. Errington, K. Kiyohara, K. E. Gubbins and A. Z. Panagiotopoulos, Fluid Phase Equil. 150, 33-40 (1998). | ||