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The Journal of Physical Chemistry B, ISSN 1520-6106, 06/2011, Volume 115, Issue 24, pp. 7881 - 7886
Realistic models of amorphous silica surfaces with different silanol densities are built using Monte Carlo annealing. Water–silica interfaces are characterized... 
B: Statistical Mechanics, Thermodynamics, Medium Effects | WATER CONDENSATION | ADSORPTION-ISOTHERMS | NEUTRON-SCATTERING | SORPTION | SURFACE | ELCTROOSMOSIS | DYNAMICS | CHEMISTRY, PHYSICAL | COMPUTER-SIMULATION | VITREOUS SILICA | ZEOLITE | Hydrophobic effect | Chemical properties | Transition metal compounds | Silica | Analysis | Material chemistry | Chemical Sciences
Journal Article
ISSN 1144-0546, 5/2016, Volume 4, Issue 5, pp. 478 - 494
This review presents the state-of-the-art of multiscale adsorption and transport in hierarchical porous materials, i.e. solids combining different porosity... 
Journal Article
Langmuir, ISSN 0743-7463, 03/2015, Volume 31, Issue 9, pp. 2706 - 2713
Freezing of argon in ordered and disordered carbon pores of a similar diameter D ∼ 2.4 nm is investigated using extensive molecular simulations with large... 
PHASE-TRANSITIONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | ADSORPTION | SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | ARGON | FILMS | TEMPERATURE | X-RAY | CONFINEMENT | POROUS-MEDIA | WATER | Material chemistry | Chemical Sciences
Journal Article
Nature Communications, ISSN 2041-1723, 06/2016, Volume 7, Issue 1, p. 11890
Hydrocarbon recovery from unconventional reservoirs (shale gas) is debated due to its environmental impact and uncertainties on its predictability. But a lack... 
RESERVOIRS | MOLECULAR SIMULATION | MULTIDISCIPLINARY SCIENCES | GAS-PRODUCTION | DYNAMICS | MODEL | POTENTIALS | ADSORPTION | BARNETT SHALE | MORPHOLOGY | N-ALKANES | Physics
Journal Article
Journal Article
Chemical Communications, ISSN 1359-7345, 05/2012, Volume 48, Issue 39, pp. 4749 - 4751
The metal-organic framework Cu-BTC has been successfully synthesized as nanoparticles inside the mesopores of silica monoliths featuring a homogeneous... 
METAL-ORGANIC FRAMEWORKS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2016, Volume 120, Issue 2, pp. 963 - 973
We investigate the Stern layer of charged silica–water interfaces by calculating the ion–surface interaction from molecular dynamics simulations. The... 
SELF-DIFFUSION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | ATOMISTIC DESCRIPTION | NANOSCIENCE & NANOTECHNOLOGY | POTENTIALS | ADSORPTION | ELECTROLYTES | HYDRATION | SALT-SOLUTIONS | ELECTROKINETIC PHENOMENA | ELCTROOSMOSIS | SIMULATIONS | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 08/2015, Volume 17, Issue 38, pp. 24683 - 24695
Monovalent and divalent aqueous electrolytes confined in negatively charged porous silica are studied by means of molecular simulations including free energy... 
SALT-SOLUTIONS | TRANSPORT | HYDROPHOBIC TRANSITION | ATOMISTIC MODEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOPORES | ELECTROLYTE-SOLUTIONS | UNDISSOCIATED SURFACE | MOLECULAR-DYNAMICS SIMULATION | FLOW | WATER | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Nature Communications, ISSN 2041-1723, 04/2015, Volume 6, Issue 1, p. 6949
Although hydrocarbon production from unconventional reservoirs, the so-called shale gas, has exploded recently, reliable predictions of resource availability... 
KEROGEN | FLUID | MULTIDISCIPLINARY SCIENCES | GAS-PRODUCTION | DYNAMICS | CARBONS | STATE | VISCOSITY | MODEL | ADSORPTION | SIMULATION | Collapse | Fluid dynamics | Shales | Fluid flow | Nanofluids | Shale | Hydrocarbons | Resource availability | Mass transport | Hydrodynamics | Alkanes | Permeability | Media (transport) | Shale gas | Complexity | Darcys law | Condensed matter | Dependence | Scaling | Statistical mechanics | Kerogen | Viscous flow | Fluidics | Physics
Journal Article
Langmuir, ISSN 0743-7463, 10/2017, Volume 33, Issue 42, pp. 11217 - 11230
Different molecular simulation strategies are used to assess the stability of methane hydrate under various temperature and pressure conditions. First, using... 
HIGH-PRESSURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | CHEMISTRY, MULTIDISCIPLINARY | CRITICAL-POINT | HENRYS CONSTANTS | HEXAGONAL ICE | BINARY CLATHRATE HYDRATE | LIQUID WATER | GAS | DYNAMICS | NUCLEATION | MONTE-CARLO SIMULATIONS | Physics
Journal Article
Langmuir, ISSN 0743-7463, 02/2011, Volume 27, Issue 3, pp. 1015 - 1024
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2019, Volume 150, Issue 15, p. 154104
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 09/2015, Volume 17, Issue 38, pp. 24683 - 24695
Monovalent and divalent aqueous electrolytes confined in negatively charged porous silica are studied by means of molecular simulations including free energy... 
Adsorption | Surface chemistry | Charge | Electrolytes | Mathematical models | Cations | Electric fields | Silicon dioxide
Journal Article
Langmuir, ISSN 0743-7463, 03/2013, Volume 29, Issue 10, pp. 3328 - 3338
The adsorption of carbon dioxide, methane, and their mixtures in nanoporous carbons in the presence of water is studied using experiments and molecular... 
THERMODYNAMIC PROPERTIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | COAL | CHEMISTRY, PHYSICAL | CO2 SORPTION | MONTE-CARLO METHOD | CHEMISTRY, MULTIDISCIPLINARY | PRESSURE | MOLECULAR SIMULATION | ACTIVATED CARBON | GAS-ADSORPTION | FORCE-FIELD | EQUATION | Chemical Physics | Material chemistry | Chemical Sciences | Physics
Journal Article
Langmuir, ISSN 0743-7463, 11/2014, Volume 30, Issue 44, pp. 13266 - 13274
The t-plot method is a well-known technique which allows determining the micro- and/or mesoporous volumes and the specific surface area of a sample by... 
EFFLUENTS | MATERIALS SCIENCE, MULTIDISCIPLINARY | SIZE | CHEMISTRY, PHYSICAL | NANOPORES | SILICAS | ARGON ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | MFI | SOLIDS | ZEOLITE CATALYSTS | SURFACE | MONTE-CARLO-SIMULATION | Material chemistry | Chemical Sciences
Journal Article
Nature Materials, ISSN 1476-1122, 05/2016, Volume 15, Issue 5, pp. 576 - 582
Despite kerogen's importance as the organic backbone for hydrocarbon production from source rocks such as gas shale, the interplay between kerogen's chemistry,... 
Backbone | Panels | Shale | Mathematical models | Nanostructure | Kerogen | Crossovers | Shale gas | Material chemistry | Chemical Sciences
Journal Article