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fundamental-measure-theory (221) 221
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chemistry, physical (100) 100
density functional theory (78) 78
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Carbon, ISSN 0008-6223, 2009, Volume 47, Issue 7, pp. 1617 - 1628
We present a new model of adsorption on micro-mesoporous carbons based on the quenched solid density functional theory (QSDFT). QSDFT quantitatively accounts... 
HETEROGENEITY | NITROGEN ADSORPTION | CAPILLARY CONDENSATION | ACTIVATED CARBONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | SURFACE | CHEMISTRY, PHYSICAL | NANOPOROUS CARBON | FUNDAMENTAL-MEASURE-THEORY | ARGON ADSORPTION | MODEL | POROUS CARBONS | Adsorption | Analysis
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2010, Volume 133, Issue 15, pp. 154702 - 154702-12
We study the excess free energy due to phase coexistence of fluids by Monte Carlo simulations using successive umbrella sampling in finite L × L × L boxes with... 
MONTE-CARLO | MOLECULAR-DYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | STRUCTURED SLIT PORES | INTERFACES | COMPUTER-SIMULATION | COEXISTING PHASES | TENSION | FUNDAMENTAL-MEASURE-THEORY | TOLMAN LENGTH | LENNARD-JONES FLUID
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2018, Volume 148, Issue 16, p. 164703
The curvature dependence of interfacial properties has been discussed extensively over the last decades. After Tolman published his work on the effect of... 
FLUIDS | DROPS | MOLECULAR-DYNAMICS | LIQUID INTERFACES | EQUATION-OF-STATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FUNDAMENTAL-MEASURE-THEORY | NUCLEATION | SPHERICAL INTERFACE
Journal Article
Langmuir, ISSN 0743-7463, 12/2006, Volume 22, Issue 26, pp. 11171 - 11179
We present a novel quenched solid density functional theory (QSDFT) model of adsorption on heterogeneous surfaces and porous solids, which accounts for the... 
NITROGEN ADSORPTION | CAPILLARY CONDENSATION | HARD-SPHERE FLUID | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | MOLECULAR SIMULATIONS | PORE-SIZE DISTRIBUTION | ARGON ADSORPTION | SURFACE-ROUGHNESS | CHEMISTRY, MULTIDISCIPLINARY | MCM-41 MATERIALS | FUNDAMENTAL-MEASURE-THEORY | CYLINDRICAL PORES
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2019, Volume 151, Issue 21, p. 214901
We use a numerical implementation of polymer classical density functional theory with an incompressibility condition to study the system consisting of... 
STRUCTURAL FORCES | GRAFTED POLYELECTROLYTES | THERMODYNAMIC PROPERTIES | FOAM FILMS | HARD-SPHERE MIXTURES | ASYMMETRIC ELECTROLYTES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIRECTIONAL ATTRACTIVE FORCES | FUNDAMENTAL-MEASURE-THEORY | DENSITY-FUNCTIONAL THEORY | FREE-ENERGY
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2015, Volume 119, Issue 10, pp. 5374 - 5385
Classical density functional theory (DFT) has been routinely used for the characterization of pore size distribution and specific surface area of porous... 
HARD-SPHERE FLUID | SURFACE-AREA | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CO2 ADSORPTION | MOLECULAR SIMULATION | H-2 STORAGE | EQUATION-OF-STATE | FREE-ENERGY MODEL | PRIMITIVE-MODEL | FUNDAMENTAL-MEASURE-THEORY | LENNARD-JONES FLUID
Journal Article
Langmuir, ISSN 0743-7463, 10/2018, Volume 34, Issue 42, pp. 12519 - 12531
This study demonstrates the capability of the density functional theory (DFT) formalism to predict contact angles and density profiles of model fluids and of... 
LIQUID INTERFACES | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA | CHEMISTRY, MULTIDISCIPLINARY | SOLID-SURFACE | PERTURBATION-THEORY | HARD-SPHERES | MEAN-FIELD THEORY | DIRECTIONAL ATTRACTIVE FORCES | ASSOCIATING FLUID THEORY | FUNDAMENTAL-MEASURE-THEORY | NUCLEATION
Journal Article
Langmuir, ISSN 0743-7463, 04/2017, Volume 33, Issue 15, pp. 3685 - 3693
Stratification in binary colloidal mixtures was investigated using implicit-solvent molecular dynamics simulations. For large particle size ratios and film... 
LATEX COATINGS | MOLECULAR-DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | SOLVENT EVAPORATION | CHEMISTRY, MULTIDISCIPLINARY | EQUATION-OF-STATE | HARD-SPHERE MIXTURES | FUNDAMENTAL-MEASURE-THEORY | DENSITY-FUNCTIONAL THEORY | FILM FORMATION | LIQUID-VAPOR | GRAPHICS PROCESSING UNITS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2017, Volume 147, Issue 6, p. 064508
In this paper, we discuss the ability to numerically minimize the grand potential of hard disks in two-dimensional and of hard spheres in three-dimensional... 
FLUIDS | STATISTICAL-MECHANICS | WHITE BEAR VERSION | FREE-ENERGY MODEL | HARD-SPHERE MIXTURES | EXTERNAL-FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RODS | FUNDAMENTAL-MEASURE-THEORY | SIMULATIONS | Density functional theory | Disks | Graphics processing units | Optimization
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 09/2006, Volume 18, Issue 37, pp. 8413 - 8425
In the spirit of the White Bear version of fundamental measure theory we derive a new density functional for hard-sphere mixtures which is based on a recent... 
FLUIDS | STATISTICAL-MECHANICS | WALLS | PHYSICS, CONDENSED MATTER | FREE-ENERGY MODEL | STRUCTURAL CROSSOVER | STATE | FUNDAMENTAL-MEASURE-THEORY | EQUATION | Physics - Soft Condensed Matter
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2013, Volume 9, Issue 4, pp. 1896 - 1908
We report a site density functional theory (SDFT) based on the conventional atomistic models of water and the universality ansatz of the bridge functional. The... 
FREE-ENERGY CALCULATIONS | THERMODYNAMIC PROPERTIES | COMPLEX-MOLECULES | RISM EQUATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FUNDAMENTAL-MEASURE-THEORY | MONTE-CARLO-SIMULATION | HARD-SPHERE FLUIDS | INTEGRAL-EQUATION THEORY | FORCE-FIELDS | GENERALIZED-BORN
Journal Article
Industrial & Engineering Chemistry Research, ISSN 0888-5885, 04/2017, Volume 56, Issue 14, pp. 4119 - 4135
A Helmholtz energy functional based on the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State is proposed. A weighted density... 
ENGINEERING, CHEMICAL | SAFT-DFT APPROACH | POLYATOMIC FLUIDS | MULTIPLE BONDING SITES | DIRECTIONAL ATTRACTIVE FORCES | VARIABLE RANGE | PHASE-EQUILIBRIA | FUNDAMENTAL-MEASURE-THEORY | MONTE-CARLO SIMULATIONS | SURFACE-TENSION | N-ALKANES
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 03/2017, Volume 121, Issue 9, pp. 2142 - 2152
We present the pressure tensor of an associating Lennard-Jones (LJ) fluid confined in a spherical cavity of hard wall, where a high-order density correlation... 
INHOMOGENEOUS FLUID | TENSOR | EQUATION-OF-STATE | HARD-SPHERES | PHASE-TRANSITIONS | LIQUID | CHEMISTRY, PHYSICAL | FUNDAMENTAL-MEASURE-THEORY | DENSITY-FUNCTIONAL THEORY | ADSORPTION | SLITLIKE PORE | Density functionals | Usage | Surface tension | Research | Fluid dynamics | Tensors | Fluids | Mathematical analysis | Yield strength | Holes | Density | Strength | Walls
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2018, Volume 122, Issue 13, pp. 3556 - 3561
The effective interactions between two hard spheres mediated by a square-well fluid is studied within the framework of classical density functional theory. The... 
FLUIDS | STATISTICAL-MECHANICS | HARD-SPHERE MIXTURES | STRUCTURAL CROSSOVER | CHEMISTRY, PHYSICAL | ATTRACTION | FUNDAMENTAL-MEASURE-THEORY | MODEL | HYDROPHOBIC INTERACTION | ASYMPTOTIC DECAY | FREE-ENERGY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2010, Volume 133, Issue 12, p. 121101
We developed a new density-functional theory (DFT) for inhomogeneous hyperbranched polymers that is able to describe the polydisperse degree of branching... 
HARD | FORCES | FUNDAMENTAL-MEASURE-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 04/2017, Volume 334, pp. 639 - 664
Journal Article
01/2010, ISBN 0470547863, Volume 144, 92
This chapter contains sections titled: Introduction Fundamentals DFT Models based on the Liquid State Fundamental Measure Theory for Hard Spheres Beyond Hard... 
equilibrium statistical mechanics and pressure, magnetization, charge distribution calculation | Fundamental Measure Theory (FMT) ‐ successful methods of modeling hard sphere DFT | classical density functional theory and recent developments
Book Chapter
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 131, Issue 2, p. 024704
A novel weighted density functional theory (WDFT) for an inhomogeneous 12-6 Lennard-Jones fluid is proposed based on the modified fundamental measure theory... 
FREE-ENERGY MODEL | LENNARD-JONES FLUIDS | HARD-SPHERE MIXTURES | SUPERCRITICAL GASES | HIGH-PRESSURE ADSORPTION | PHASE-TRANSITION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INHOMOGENEOUS FLUIDS | FUNDAMENTAL-MEASURE-THEORY | MONTE-CARLO-SIMULATION | SOLVATION FORCES
Journal Article
Langmuir, ISSN 0743-7463, 10/2017, Volume 33, Issue 42, pp. 11390 - 11398
Journal Article
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