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chemistry, physical (130) 130
united-atom description (94) 94
transferable potentials (89) 89
phase-equilibria (82) 82
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b: statistical mechanics, thermodynamics, medium effects (11) 11
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Journal of Physical Chemistry B, ISSN 1520-6106, 09/2007, Volume 111, Issue 36, pp. 10790 - 10799
Journal Article
Journal of Chemical & Engineering Data, ISSN 0021-9568, 09/2019, Volume 64, Issue 9, pp. 3671 - 3671
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 02/2005, Volume 109, Issue 7, pp. 2911 - 2919
Journal Article
Chemical science, ISSN 2041-6520, 04/2019, Volume 10, Issue 16, pp. 4377 - 4388
We employed deep neural networks (NNs) as an efficient and intelligent surrogate of molecular simulations for complex sorption equilibria using probabilistic... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2019, Volume 150, Issue 12, p. 124104
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2018, Volume 149, Issue 7
Adsorption equilibria of alkane-α, ω-diols (propane-1,3-diol, butane-1,4-diol, pentane-1,5-diol, and hexane-1,6-diol) from aqueous solution onto an all-silica... 
Chemistry | Physics
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 05/2016, Volume 55, Issue 20, p. n/a
Natural Gas Desulfurization Zeolites are potential adsorbants for the desulfurization of natural gas. To find potential candidates, J. I. Siepmann and... 
natural gas | zeolite | Monte Carlo simulations | hydrogen sulfide | Hydrogen sulfide | Monte Carlo method | Gas industry | Zeolites | Natural gas | Desulfurization | International markets | Workers | Sorbents | Zeolite | Desulfurizing
Journal Article
Molecular Physics, ISSN 0026-8976, 08/2019, pp. 1 - 14
Journal Article
Langmuir, ISSN 0743-7463, 07/2018, Volume 34, Issue 28, pp. 8245 - 8254
Understanding solute uptake into soft microstructured materials, such as bilayers and worm-like and spherical micelles, is of interest in the pharmaceutical,... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | LIPID VEHICLES | CHEMISTRY, MULTIDISCIPLINARY | HYDRATION | BILAYER | OIL | VAPOR-PRESSURE | LIQUID-CRYSTALS | ORDER PARAMETERS | MOLECULAR-DYNAMICS SIMULATIONS | DRUG SOLUBILITY | WATER
Journal Article
Macromolecules, ISSN 0024-9297, 05/2018, Volume 51, Issue 10, pp. 3774 - 3787
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/1998, Volume 102, Issue 14, pp. 2569 - 2577
A new set of united-atom Lennard-Jones interaction parameters for n-alkanes is proposed from fitting to critical temperatures and saturated liquid densities.... 
MONTE-CARLO | DIAGRAMS | GIBBS ENSEMBLE | COEXISTENCE | SCHEME | LENNARD-JONES FLUIDS | CHAIN MOLECULES | DYNAMICS | CHEMISTRY, PHYSICAL | COMPUTER-SIMULATIONS | VALUES
Journal Article
Chemical Reviews, ISSN 0009-2665, 07/2017, Volume 117, Issue 14, p. 9755
Hydrogen sulfide removal is a long-standing economic and environmental challenge faced by the oil and gas industries. H2S separation processes using reactive... 
Distillation | Sour gas | Liquids | Membranes | Hydrogen storage | Metals | Oxides | Separation processes | Zeolites | Adsorbents | Hydrogen sulfide | Absorption | Composite materials | Oil and gas industry | Ionic liquids | Absorption rates | Metal-organic frameworks | Hydrogen ion concentration | Natural gas
Journal Article
Chemical Reviews, ISSN 0009-2665, 07/2017, Volume 117, Issue 14
We present that hydrogen sulfide removal is a long-standing economic and environmental challenge faced by the oil and gas industries. H2S separation using... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal of Chemical & Engineering Data, ISSN 0021-9568, 05/2019, Volume 64, Issue 5, pp. 1859 - 1859
Journal Article
Macromolecules, ISSN 0024-9297, 05/2018, Volume 51, Issue 10, pp. 3774 - 3787
Gibbs ensemble Monte Carlo simulations and cloud point measurements were performed to understand the molecular weight dependence of χ and the effect of... 
Journal Article
JOURNAL OF CHEMICAL AND ENGINEERING DATA, ISSN 0021-9568, 09/2019, Volume 64, Issue 9, pp. 3755 - 3771
Molecular simulations in the canonical ensemble were performed to probe a variety of thermophysical properties of both homogeneously stretched and bubbly water... 
FLUIDS | BIAS MONTE-CARLO | SELF-DIFFUSION | ANOMALIES | CHEMISTRY, MULTIDISCIPLINARY | DYNAMICS SIMULATIONS | ENGINEERING, CHEMICAL | FRICTIONAL PRESSURE-DROP | THERMODYNAMICS | SIZE DEPENDENCE | INITIAL CONFIGURATIONS | OPTIMIZATION | EQUATION
Journal Article
Journal of Chemical & Engineering Data, ISSN 0021-9568, 10/2019
Journal Article
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