Publications

  1. "Dielectric properties of organic solvents in an electric field", I.N. Daniels, Z. Wang and B.B. Laird, J. Phys. Chem. C,  121 1025-1031 (2017)
  2.  "Orientation dependence of heterogeneous nucleation at the Cu-Pb solid-liquid interface", J.P Palafox-Hernandez and B.B. Laird, J. Chem. Phys., 45, 211914: 1-12 (2016). (Special Issue on Nucleation). 
  3. "The phase equilibrium, transport and local liquid structure of the methanol/water/ethylene ternary system: A molecular simulation study", Z. Wang, J.L. Kern and B.B. Laird, Fluid Phase Equil. 429 275-280 (2016).
  4. "Electric Potential Calculation in Molecular Simulation of Electric Double Layer Capacitors'', Z. Wang, Y. Yang, D. Olmstead, M. Asta and B.B. Laird, J. Phys.: Cond. Matter, 28, 464006 (2016). 
  5. "A Density Functional Theory Study of Ethylene Epoxidation Catalyzed by Niobium-doped Silica'', P.D. Patel, B.B. Laird and W.H. Thompson, J. Mol. Catal. A, 424, 1-7 (2016). 
  6. "Tunability of Gas-Expanded Liquids under Confinement: Phase Equilibrium and Transport Properties of Ethylene-Expanded Methanol in Mesoporous Silica" K. G. Steenbergen, J.L. Kern, Z. Wang, W.H.Thompson and B.B. Laird, J. Phys. Chem. C, 120, 5010-5019 (2016). 
  7. "Mechanistic insights for enhancing activity and stability of Nb-incorporated silicates for selective ethylene epoxidation", W. Yan, A. Ramanathan, P.D. Patel, S. Maiti, B.B. Laird, W.H. Thompson and B. Subramaniam, J. Catalysis, 336, 75-84 (2016). 
  8. "Molecular simulation of ethylene-expanded methanol: phase behavior, structure and transport properties", J.L. Kern, T.J. Flynn, Z. Wang, W.H. Thompson and B.B. Laird, Fluid Phase. Equil. 441, 81-87 (2016). 
  9. "Hard spheres at a planar hard wall: simulations and density functional theory", R.L. Davidchack, B.B. Laird and R. Roth, J. Cond. Matt. Phys.,19, 23001: 1-10 (2016). 
  10. "Parameterizing the surface free energy and excess adsorption of a hard-sphere fluid at a planar hard wall", R.L. Davidchack, B.B. Laird and R. Roth, Mol. Phys. 113 1091-1096 (2015). 
  11. "Evaluation of the constant potential method in simulating electric double-layer capacitors", Z. Wang, Y. Yang, D.L. Olmsted, M. Asta and B.B. Laird, J. Chem. Phys. 141 184102 (2014). 
  12. "Tribute to James L. Skinner ", S.A. Corcelli, B.B. Laird, J.G. Saven and J.R. Schmidt (Jim Skinner Festschrift), J. Phys. Chem. B, 118, 7669-7680 (2014).
  13. "Gas Membrane Selectivity Enabled by Zeolitic Imidazolate Framework Electrostatics ", K.G. Ray, D.L. Olmsted, J.M.R. Burton, Y. Houndonougbo, B.B. Laird and M. Asta, Chem. Mater. 26 3976-3985 (2014).
  14. "Thermodynamics and Intrinsic Structure of the Al-Pb Liquid-Liquid Interface: A Molecular-Dynamics Simulation Study", Y. Yang and B.B. Laird, J. Phys. Chem. B (Jim Skinner Festschrift), 118 8373-8380 (2014).
  15. "Calculation of the interfacial free energy of a binary hard-sphere liquid at a planar hard wall", J.L. Kern and B.B. Laird, J. Chem. Phys., 140, 024703:1-7 (2014).
  16. "A Combined Experimental-Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks", Y. Houndonougbo, C. Signer, N. He, W. Morris,  Furukawa, Hiroyasu; Ray, Keith; D. Olmsted, M. Asta, B.B. Laird, O.M. Yaghi, J. Phys. Chem. C, 117, 10326-10335 (2013). 
  17. "Solid-liquid interfacial premelting", Y. Yang, M. Asta and B.B. Laird, Phys. Rev. Lett. 110, 096102 (2013).
  18. "Interfacial free energy of a hard-sphere fluid in contact with curved hard surfaces", B.B. Laird, A. Hunter and R.L. Davidchack, Phys. Rev. E, 86 060602:1-5 (2012).
  19. "A Combined Experimental-Computational Study of the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks", W. Morris, N. He, K. G. Ray, P. Klonowski, H. Furukawa, I. N. Daniels, Y. A.Houndonougbo, M. Asta, B. B. Laird and O. M. Yaghi, J. Phys. Chem. C 116, 24084-24090 (2012).
  20. "Atomistic characterization of the chemically heterogeneous Al–Pb solid–liquid interface", Y. Yang, D. L. Olmsted, M. Asta and B. B. Laird, Acta Mater. 60, 4960-4971 (2012)
  21. "van der Waals Density Functional Study of CO2 Binding in Zeolitic Imidazolate Frameworks", K. G. Ray, D. Olmsted, N. He, Y. Houndonougbo, B. B. Laird and M. Asta, Phys. Rev. B, 85, 085410 (2012) [8 pages].
  22. "Time-dependent fluorescence in nanoconfined solvents: Linear-response approximations and Gaussian statistics", B.B. Laird and W.H. Thompson, J. Chem. Phys. 135, 084511 (2011) [13 pages]
  23. “Characterization of the Cu-Pb solid-liquid interface", P. Palafox-Hernandez, B.B. Laird and M. Asta, Acta. Materialia, 59, 3137-3144 (2011).
  24. "Atomistic Simulations of Nonequilibrium Crystal-Growth Kinetics from Alloy Melts", Yang, Y.; Humadi, H.; Buta, D.; Laird, B. B.; Sun, D.; Hoyt, J. J.; Asta, M., Phys. Rev. Lett. 2011, 107.
  25. "Time-Dependent Fluorescence in Nanoconfined Solvents: Linear Response Approximations and Gaussian Statistics", Laird, B. B.; Thompson, W. H. J. Chem. Phys., 2011, 135, 084511.
  26. “Calculation of the interfacial free energy of a fluid at a static wall by Gibbs-Cahn integration”, B.B. Laird and R.L. Davidchack, J. Chem. Phys., 132, 204101 (2010).
  27. “A combined experimental-computational investigation of carbon dioxide capture in a series of isoreticular zeolitic imidazolate frameworks”, W. Morris, B. Leung, H. Furukawa, O.K. Yaghi, N. He, H. Hayashi, Y. Houndonougbo, M. Asta, B. B. Laird and O.M. Yaghi, J. Amer. Chem. Soc., 132 11006-11008 (2010).
  28. "Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs-Cahn integration”, B.B. Laird, R.L. Davidchack, Y. Yang and M. Asta, “, J. Chem. Phys. 131, 114110 (2009).
  29. “Crystal-melt interfacial free energy from capillary fluctuations", M. Amini and B.B. Laird, ”, Phys. Rev. B , 78, 144112 [6 pages] (2008).
  30. "Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly", M.A. Pitt, L.N. Zakharov, K. Vanka, W.H. Thompson, B.B. Laird and D.W. Johnson, 2008,3936-3938 (2008).
  31. "Wall-induced prefreezing in hard spheres: a thermodynamic perspective", B.B. Laird and R.L. Davidchack, J. Phys. Chem. B (Gubbins Festschrift), 111, 15952-15956 (2007)
  32. "Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation", Y. Houndonougbo, B.B.Laird and K. Kuczera, Mol. Simul. 33, 861-869 (2007).
  33. "Transport properties in carbon dioxide-expanded acetonitrile from molecular-dynamics simulations", Y. Houndonougbo, B.B. Laird and K. Kuczera", J. Chem. Phys., 126 074507 (8 pages) (2007).
  34. "On the connection between Gaussian statistics and excited-state linear response for time-dependent fluorescence", B.B. Laird and W.H. Thompson, J. Chem. Phys. 126, 211104 (4 pages)(2007): Rapid Communication
  35. "Calculation of the kinetic coefficient for the hard-sphere crystal-melt interface", M. Amini and B.B. Laird, Phys. Rev. Lett. 97, 216102 (4 pages) (2006).
  36. "Phase Equilibria in Carbon Dioxide Expanded Solvents: Experiments and Molecular Simulations", Y, Houndonougbo, J. Hong, B. Rajagopalan, K. Wong, K. Kuczera, B. Subramaniam, and B.B. Laird, J. Phys. Chem. B 110, 13195-13202 (2006).
  37. "Monte Carlo Simulations of CO2-expanded Acetonitrile", Y. Houndonougbo, J-X Guo, G.H. Lushington and B. Laird, Mol. Phys. 104, 2955--2961 (2006).
  38. "Calculation of the crystal-melt interfacial free energy of succinonitrile from molecular simulation", X. Feng and B.B. Laird, J. Chem. Phys. 124, 044707: 1-8 (2006).
  39. "The anisotropic hard-sphere crystal-melt interfacial free energy from fluctuations", R.L. Davidchack, J.R. Morris and B.B. Laird, J. Chem. Phys. 125, 094710 (7 pages) (2006).
  40. "A 6-site model for succinonitrile", X.-B. Feng and B.B. Laird, Molecular Physics 103, 2795 - 2801 (2005).
  41. "Crystal structure and interaction dependence of the crystal-melt interfacial free energy", R.L Davidchack and B.B. Laird, Phys. Rev. Lett. 94, 085102:1-4 (2005).
  42. "Direct calculation of the crystal-melt interfacial free energy via molecular dynamics computer simulation", B.B. Laird and R.L. Davidchack, J. Phys. Chem. B 109 17802-17812 (2005). [Feature Article]
  43. "Direct calculation of the crystal-melt interfacial free energy from molecular-dynamics simulations", B.B. Laird and R.L. Davidchack, in Proceedings of the 3rd International Conference on Computational Modeling and Simulation of Materials - Part A , (Techna Group, Faenza, Italy, 2004) pp 355-362.
  44. "Crystal-Melt Intefaces and Solidification Morphologies in Metals and Alloys", Hoyt, M. Asta, T., T. Haxhimali, A. Karma, R.E. Napolitano, R. Trivedi, B. B. Laird and J.R. Morris, Mater. Res. Bull. 29, 935-940 (2004).
  45. "The structure of a soft-sphere fluid at a soft wall: a comparison of weighted-density functional theories'', R. Sibug-Aga and B.B. Laird, Phys. Rev. E, 69, 051002:1-4 (2004).
  46. "Generalized dynamical thermostatting", B.B. Laird and B.J. Leimkuhler, Phys. Rev. E 68, 016704 (2003).
  47. "Direct calculation of the interfacial free energy for systems with continous potentials: application to the Lennard-Jones system" , R.L.Davidchack and B.B. Laird, J. Chem. Phys. 118, 7651-7657 (2003).
  48. "Generating Generalized Distributions from Dynamical Simulation", E.J. Barth, B.B. Laird and B.J. Leimkuhler, J.Chem. Phys., J. Chem. Phys. 118 5759-5767 (2003)
  49. "Semigrand canonical Monte Carlo simulation with Gibbs-Duhem integration technique for alloy phase diagram", A. Mori, B.B. Laird, Y. Kangawa, T. Ito and A. Koukitu, Mater. Phys. Mech. 6 49--57 (2003).
  50. "Structure and dynamics of the interface between a binary hard-sphere crystal of NaCl type and its coexisting binary fluid", R. Sibug-Aga and B.B. Laird, Phys. Rev. B, 66 144106:1-8 (2002).
  51. "On the approximation of Feynmann-Kac path integrals for quantum statistical mechanics", S.D. Bond, B.B Laird and B.J. Leimkuhler, J. Comp. Phys., in press (2002).
  52. "Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials" , Y.A. Houndonougbo and B.B. Laird, J. Chem. Phys. 117 , 1001 ( 2002).
  53. "Monte-Carlo simulation study of alloy phase diagrams of InGaN thin film on GaN and InN", Proc. Sixth Symp. on Atomic-Scale Surf. and Interface. Dynamics, 59-62 (2002).
  54. "Structure and dynamics of a crystal-melt interface of a binary hard-sphere fluid in coexistence with a one component crystal", R. Sibug-Aga and B.B. Laird, J. Chem Phys. 116 , 3410-3419 (2002).
  55. "The crystal-melt interfacial free energy of close-packed metals: hard spheres and the Turnbull coefficient", B.B. Laird, J. Chem. Phys. 115 , 2887-2888 (2001).
  56. "Instantaneous normal mode analysis of amorphous and supercooled silca", S.D. Bembenek and B.B. Laird, J. Chem. Phys. 114 , 2340-2344 (2001).
  57. "Direct calculation of the hard-sphere crystal/melt interfacial free energy", R.D. Davidchack and B.B Laird, Phys. Rev. Lett, 85 , 4751-4754 (2000).
  58. "Adjusting the melting point of a model system using Gibbs-Duhem integration: application to a model of Aluminum" , J.B. Sturgeon and B.B. Laird, Phys. Rev. B 62 , 14720-14727 (2000).
  59. "Effects of solvent polarity and viscosity on peptide deamidation", R. Li, A.J. D'Souza, B.B. Laird, R.L. Schowen, R.T. Borchardt and E.M. Topp, J. Pept. Res. 56 326 (2000).
  60. "Structure and thermodynamics of a polar fluid at a discretely polarized interface' G. Krilov and B. Laird, Mol. Phys. 98 , 651--656 (2000).
  61. "Symplectic algorithm for constant-pressure molecular-dynamics using a Nose-Poincare thermostat" J.B. Sturgeon and B.B. Laird, J. Chem. Phys. 112 , 3474--3482 (2000)
  62. "Molecular dynamics algorithms for mixed hard-core/continuous potentials'' Y.A. Houndonougbo, B.B. Laird and B.J. Leimkuhler, Mol. Phys., 98 309--316 (1999).
  63. "Molecular-dynamics simulation of binary hard-sphere crystal/melt interfaces'' R.L. Davidchack and B.B. Laird, Mol. Phys., 97 , 833-839 (1999).
  64. "The Nose-Poincare method for constant temperature molecular dynamics'', S.D. Bond, B.J. Leimkuhler and B.B. Laird, J. Comp. Phys. 151, 114-134 (1999).
  65. "Chemical stability of peptides in polymers III. discriminating between solvent and plastizing effects of water on peptide deamidation in poly(vinyl pryyolidone)'', M.C. Lai, M.J. Hageman, R.L. Schowen, R.T. Borchardt, B.B. Laird and E.M. Topp, J. Pharm. Sci. in press (May 1998).
  66. "Weighted-density approximation for general nonuniform fluid mixtures'' R.L. Davidchack and B.B. Laird, Phys. Rev. E, 60, 3417-3420 (1999).
  67. "Entropy, disorder and the freezing transition'', B.B. Laird, J. Chem Ed. 76 1388-1390 (1999).
  68. "Hydrogen Bonding in tungsten(IV) salicylate free acids'', T.E. Baroni, S.D. Bembenek, J.A. Heppert, R.R. Hodel, B.B. Laird, M.D. Morton, F. Takusagawa, Coordination Chemistry Reviews, 174, 255-282 (1998)
  69. "Liquid-Solid Interfaces'', in The Encylcopedia of Computational Chemsitry, P.v.R Schleyer, N.L. Allinger, T. Clark, P. Kollman and H.F. Schaefer, eds. (J. Wiley and Sons, New York, 1998)
  70. "Simulation of the hard-sphere crystal/melt interface'', R.L. Davidchack and B.B. Laird, J.Chem. Phys. 108, 9452-9462 (1998).
  71. "A symplectic method for rigid-body molecular simulation'', A. Kol, B. Laird and B. Leimkuhler, J. Chem. Phys. 107, 2580-2588 (1997).
  72. "Partitioned density-functional theory for soft-sphere freezing: application to soft spheres'', A. Kol and B.B. Laird, Mol. Phys., 90, 951-958 (1997).
  73. "Simulation of the binary hard-sphere solid-liquid interface'', R. Davidchack and B.B. Laird, Phys. Rev. E, 54, R5905-R5908 (1996).
  74. "Localization and the glass transition'', J. Phys.: Condens. Matter, 8, 9569-9573 (1996).
  75. "Density-Functional Methods in Chemisty: An overview'', B.B. Laird, T. Ziegler and R. Ross, in Chemical Applications of Density-Functional, B.B. Laird, R.B. Ross, T. Ziegler, eds., ACS Symposium Series 629, (American Chemical Society, Washington, D.C, 1996); pp.1-17.
  76. "The role of localization in glasses and supercooled liquids'', S.D. Bembenek and B.B. Laird, J. Chem. Phys. 104, 5199-5208 (1996).
  77. "Inhomogeneous Normal Modes and the Glass Transition'', S.D. Bembenek and B.B. Laird, Phys. Rev. Lett. 74, 936-939 (1995).
  78. "On the ratio T1/T2for non-Ohmic spectral densities'', T.-M. Chang, B.B. Laird and J.L. Skinner, J. Chem. Phys. 101, 852 (1994).
  79. "Entropy of electrolytes'', B.B. Laird and A.D.J. Haymet, J. Chem. Phys 100, 3775-3779 (1994).
  80. "Comment on Entropy of Hydrophobic Hydration: A New Statistical Mechanical Formulation ''. D.E. Smith, B.B. Laird and A.D.J. Haymet, J. Phys. Chem. 97, 5788-5789 (1993).
  81. "Consistent integral equations for two- and three-body force models: Application to a model of silicon'', B.B. Laird, Jun Wang and A.D.J. Haymet, Phys. Rev. E 47, 2491-2502 (1993); "Erratum'', Phys. Rev. E 48, 4145 (1993).
  82. "Low-frequency vibrations and relaxations in glasses'', H.R. Schober, F. Oligschläger and B.B. Laird, J. Non-Cryst. Solids 156-158, 965-969 (1992).
  83. " The crystal-liquid interface: structure and properties from computer simulation", B.B. Laird and A.D.J. Haymet, Chemical Reviews, 92, 1819-1837 (1992).
  84. "Calculation of the elastic constants of the hard-sphere system by weighted-density-functional theory'', B.B. Laird, J. Chem. Phys. 97, 2699-2704 (1992).
  85. "Localized low-frequency vibrational modes in glasses'', H.R. Schober and B.B. Laird, Phys. Rev. B 44, 6746-6754 (1991).
  86. "Phase diagram for the inverse-sixth-power potential system from molecular-dynamics simulation'', B.B. Laird and A.D.J. Haymet, Mol. Phys. 75, 71-80 (1992).
  87. "Calculation of the entropy of binary mixtures from pair correlation functions'', B.B. Laird and A.D.J. Haymet, J. Chem. Phys. 97, 2153-2155 (1992).
  88. "Calculation of entropy from multiparticle distribution functions'', B.B. Laird and A.D.J. Haymet, Phys. Rev. A 45, 5680-5688 (1992).
  89. "Localized low-frequency vibrational states in a simple model glass'', H.R. Schober and B.B. Laird, Mod. Phys. Lett. 5, 735-739 (1991).
  90. "Stochastic models of population and phase relaxation'', J.L. Skinner, H.M. Sevian, M. Aihara and B.B. Laird, in Large-Scale Molecular Systems, W. Gans, ed. (Plenum, New York, 1991).
  91. "On the relation of T1and T2at finite temperature'', B.B. Laird and J.L. Skinner, J. Chem. Phys. 94, 4405-4410 (1991).
  92. "Quantum-mechanical derivation of the Bloch equations: beyond the weak-coupling limit'', B.B. Laird, J. Budimir and J.L. Skinner, J. Chem. Phys. 94, 4391-4404 (1991).
  93. "Localized low-frequency vibrational states in a simple model glass'', B.B. Laird and H.R. Schober, Phys. Rev. Lett. 66, 636-639 (1991).
  94. "Freezing of soft spheres: a critical test for weighted-density-functional theories'', B.B. Laird and D.M. Kroll, Phys. Rev. A 42, 4810-4819 (1990).
  95. "A comparison of weighted-density-functional theories for inhomogeneous liquids'', D.M. Kroll and B.B. Laird, Phys. Rev. A 42 4806-4809 (1990).
  96. "Inhomogeneous broadening in solids: progress toward a microscopic understanding'', J.L. Skinner, B.B. Laird, and L. Root, J. Luminescence 45, 6 (1990).
  97. "On the microscopic nature of inhomogeneously broadened spectra of chromophores in glasses and crystals'', B.B. Laird and J.L. Skinner, J. Chem. Phys. 90, 3880- 3881 (1989).
  98. "Microscopic theory of reversible pressure broadening in hole-burning spectra of impurities in glasses'', B.B. Laird and J.L. Skinner, J. Chem. Phys. 90, 3274-3281 (1989).
  99. "The crystal-liquid interface of a bcc-forming substance: Computer simulations of the 1/r^6potential'', B.B. Laird and A.D.J. Haymet, J. Chem. Phys. 91, 3638-3646 (1989).
  100. "Density-functional theory of freezing for hexagonal symmetry: Comparison with Landau theory'', B.B. Laird, J.D. McCoy and A.D.J. Haymet, J. Chem. Phys. 88, 3900-3909 (1988).
  101. "Density-functional theory of freezing: Analysis of crystal density'', B.B. Laird, J.D. McCoy and A.D.J. Haymet, J. Chem. Phys. 87, 5449-5456 (1987).
  102. "The solid-liquid interface: Theory and computer simulation'' B.B. Laird and A.D.J. Haymet, Materials Research Society Symposia Proceedings 63,67-72 (1986).
  103. "Freezing of the Lennard-Jones liquid'', C. Marshall, B. Laird and A.D.J. Haymet, Chem. Phys. Lett. 122, 320-324 (1985).
  104. "Calculation of the Green function from high- and low-density series expansions for disordered transport'', D. Calef, R. Friesner, G. Korzeniewski, B. Laird and R. Silbey, Phys. Rev. A 29, 2963-2966 (1984).
  105. "Octafluorocyclooctatetraene transition-metal complexes: Novel transanular ring closures and a formal intramolecular redox equilibrium between 1,2,5,6-eta and 1,2,3,6-eta ligands'', R.Hughes, D. Samkoff, R. Davis and B. Laird, Organometallics 2, 195-197 (1983).
  106. "Octafluorocyclooctatetraene at 238K'', B.B. Laird and R.E. Davis, Acta. Cryst. B38, 678-680 (1982).
  107. "Octafluorocyclooctatetraene transition-metal chemistry: 1,2-eta and 1,2,3,6-eta complexes of iron and platinum'', A. Barefoot III, E. Corcoran Jr., R. Hughes, D. Lemal, W. Sanders, B. Laird and R. Davis, JACS 103, 970-972 (1981).
  108. "3-hydroxy-4-nitro-cyclohexanones from ketones and 4-nitrobutanoyl chloride. A ring enlarging five-ring annulation'', T. Weller, D. Seebach, R. Davis and B. Laird, Helvectica Chimica Acta 64, 736-780 (1981).

Laird Group News

Dec. 15, 2016  Seth Martin has joined the group as a new graduate student. Welcome!

Dec. 15, 2016  Dr. Isaak Daniel's paper with Zhenxing Wang and Brian Laird "Dielectic Properties of Organic Solvents in an Electric Field" has been accepted to the Journal of Physical Chemistry C. 

August 2016 Dr. Pablo Palafox-Hernandez's paper with Brian Laird "Orientation dependence of heterogeneous nucleation at the Cu–Pb solid-liquid interface" was accept to the Journal of Chemical Physics. 

July 4, 2016  Dr. Pansy Patel's paper with Brian Laird and Ward Thompson "A Density Functional Theory Study of Ethylene Epoxidation Catalyzed by Niobium-doped Silica" has been accepted in the Journal of Molecular Catalysis. 

June 2016  Brian Laird has been appointed as an External Senior Fellow of the Freiburg Institute for Advanced Studies in Freiburg, Germany. He will be there during his sabbatical in Summer and Fall 2016. He will also be working with the group of Roland Roth at the University of Tübingen Physics Department. 

May 23, 2016 Our paper "Electric potential calculation in molecular simulation of electric double layer capacitors" by Zhenxing Wang, David Olmsted, Mark Asta and Brian B. Laird has been accepted to a Special Issue on the Physics of Supercapacitors and Electroactuators in J. Phys.: Condensed Matter. 

May 4, 2016 Isaak Daniels successfully defended his Ph.D. dissertation "Energy Applications of Molecular Simulation"

March 2016  Dr. Peter Barry has joined the group to work on an NSF funded project on chemically heterogeneous solid-liquid interfaces.

March 2016 B. Laird's paper with Ruslan Davidchack and Roland Roth "Hard spheres at a planar hard wall: Simulations and density functional theory" [Cond. Matt. Phys. 19 23001:1-10 (2016)]  was published as part of  the Tony Haymet Festschrift.  

March 2016 Our paper on "Molecular simulation of ethylene-expanded methanol: Phase behavior, structure, and transport properties" has been published in Fluid Phase Equilibria (Published online Dec. 12, 2015). 

February 2016 Our paper "Tunability of Gas-Expanded Liquids under Confinement: Phase Equilibrium and Transport Properties of Ethylene-Expanded Methanol in Mesoporous Silica" [J. Phys. Chem. C, 120, 5010-5019 (2016)] was published online. 

December 17, 2015 Dr. Pansy Patel presented a poster entitled ``Reaction mechanism of ethylene epoxidation on a mesoporous metal-substituted silica heterogenous catalyst: An experimental and theoretical investigation'' at Pacifichem 2015

October 2015 Dr. Pablo Palafox-Hernandez joins the group as a postdoc to work on phase equilibrium studies for the development of sustainable chemical processes for the production of commodity chemicals. This work is in collaboration with researches at the Center for Environmentally Beneficial Catalysis.

May 22, 2015 Jesse Kern successfully defends his Ph.D. Thesis Molecular simulation of fluid mixtures in bulk and at solid–liquid interfaces. Congratulations Dr. Kern!!!

November 12, 2014 Zhenxing Wang's paper on the molecular simulation of electric double-layer capacitors was chosen as the Feature Article and issue cover art for the November 14th issue of the Journal of Chemical Physics. This paper was also chosen as a JCP 2014 Editor's Choice article.

 

 

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