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The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2011, Volume 115, Issue 13, pp. 3452 - 3465
Journal Article
Macromolecules, ISSN 0024-9297, 12/2012, Volume 45, Issue 23, pp. 9475 - 9492
We present atomistic molecular dynamics simulations of two Polyethylene systems where all entanglements are trapped: a perfect network, and a melt with grafted... 
UNITED-ATOM DESCRIPTION | LINEAR POLYMER MELTS | POLYMER SCIENCE | RHEOLOGICAL PROPERTIES | PRIMITIVE CHAIN NETWORK | TRANSFERABLE POTENTIALS | RUBBER ELASTICITY | TUBE MODEL | TOPOLOGICAL CONSTRAINTS | STATISTICAL MECHANICS | SLIP-LINK MODEL
Journal Article
Macromolecules, ISSN 0024-9297, 07/2015, Volume 48, Issue 14, pp. 5016 - 5027
Long molecular dynamics simulations of the melt dynamics, glass transition and nonisothermal crystallization of a C-192 polyethylene model have been carried... 
VOLUME-TEMPERATURE PROPERTIES | UNITED-ATOM DESCRIPTION | LINEAR POLYMER MELTS | GLASS-TRANSITION | POLYMER SCIENCE | INTRINSIC VISCOSITY MEASUREMENTS | MONTE-CARLO-SIMULATION | CHAIN BRANCHED POLYOLEFINS | COOLING-RATE DEPENDENCE | ANGLE NEUTRON-SCATTERING | ATOMISTIC SIMULATION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2010, Volume 133, Issue 7, p. 074507
Short-range correlations of the molecular orientations in liquid n-alkanes have been extensively studied from depolarized Rayleigh scattering and thermodynamic... 
UNITED-ATOM DESCRIPTION | HIGH-PRESSURE | LIQUID-MIXTURES | EXCESS HEAT-CAPACITIES | TEMPERATURE-DEPENDENCE | THERMODYNAMIC DERIVATIVE PROPERTIES | NORMAL PARAFFIN HYDROCARBONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | STATISTICAL THERMODYNAMICS | THOMSON INVERSION CURVE | PHASE-EQUILIBRIA | Physics | Chemical Physics
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 11/2013, Volume 117, Issue 46, pp. 24375 - 24387
The transferable potentials for phase equilibria (TraPPE) force field is extended to all-silica zeolites. This novel force field is parametrized to match the... 
UNITED-ATOM DESCRIPTION | MOLECULAR-DYNAMICS | SELF-DIFFUSION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ATOMISTIC SIMULATIONS | NANOPOROUS MATERIALS | N-ALKANES | ZSM-5 ZEOLITES | EXPLICIT-HYDROGEN DESCRIPTION | MONTE-CARLO-SIMULATION | ADSORPTION EQUILIBRIA
Journal Article
Molecular Simulation, ISSN 0892-7022, 12/2013, Volume 39, Issue 14-15, pp. 1253 - 1292
Journal Article
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, ISSN 0929-5607, 02/2013, Volume 19, Issue 1, pp. 131 - 142
Different potential models for methane and ethylene are tested for their suitability for the description of bulk phase behavior, including coexistence, and... 
Methane | UNITED-ATOM DESCRIPTION | Graphon | HIGH-PRESSURE ADSORPTION | Ethylene | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA | PHYSICAL ADSORPTION | ENGINEERING, CHEMICAL | Supercritical | EQUATION-OF-STATE | Adsorption | THERMAL CARBON-BLACK | ACTIVATED CARBON | TRANSFERABLE POTENTIALS | MONTE-CARLO-SIMULATION | DENSITY-FUNCTIONAL THEORY
Journal Article
LANGMUIR, ISSN 0743-7463, 05/2019, Volume 35, Issue 18, pp. 6196 - 6202
Mass accommodation coefficient, a parameter that captures molecular transport phenomena at liquid-vapor interfaces, is essential for predicting the growth of... 
UNITED-ATOM DESCRIPTION | ENHANCING DROPWISE CONDENSATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA | CHEMISTRY, MULTIDISCIPLINARY | EVAPORATION | TRANSFERABLE POTENTIALS | EXPLICIT-HYDROGEN DESCRIPTION | LIQUID SURFACE | WATER COLLECTION | MOLECULAR-DYNAMICS SIMULATIONS | STEADY-STATE HEAT
Journal Article
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, ISSN 0888-5885, 09/2018, Volume 57, Issue 36, pp. 12235 - 12248
The activity fraction expanded ensemble (AFEE) simulation technique has been extended to predict the vapor-liquid coexistence behavior of binary mixtures of... 
UNITED-ATOM DESCRIPTION | PLUS N-HEXANE | GIBBS-DUHEM INTEGRATION | ENGINEERING, CHEMICAL | PHASE COEXISTENCE PROPERTIES | MATRIX MONTE-CARLO | BINARY-MIXTURES | TRANSFERABLE POTENTIALS | EXPLICIT-HYDROGEN DESCRIPTION | FORCE-FIELD | METHANE-NORMAL-HEXANE
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 10/2019, Volume 123, Issue 1, pp. 239 - 246
The collective dynamics of liquid 1-dodecanol was investigated at a length scale matching the mesoscale structure arising from the segregation of hydrophilic... 
UNITED-ATOM DESCRIPTION | SIMPLE ALCOHOLS | SHEAR VISCOSITY | TRANSFERABLE POTENTIALS | STRUCTURAL RELAXATION | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2015, Volume 137, Issue 50, pp. 15760 - 15771
Journal Article
Nature Communications, ISSN 2041-1723, 01/2015, Volume 6, Issue 1, p. 5912
Zeolites play numerous important roles in modern petroleum refineries and have the potential to advance the production of fuels and chemical feedstocks from... 
UNITED-ATOM DESCRIPTION | METAL-ORGANIC FRAMEWORKS | TRANSFERABLE POTENTIALS | MULTIDISCIPLINARY SCIENCES | METHANE STORAGE | PHASE-EQUILIBRIA | PROCESS OPTIMIZATION | NANOPOROUS MATERIALS | ADSORPTION | SELECTIVE HYDROISOMERIZATION | N-ALKANES | MATERIALS SCIENCE
Journal Article
The Journal of Supercritical Fluids, ISSN 0896-8446, 02/2016, Volume 108, pp. 104 - 122
Journal Article