ANIMATIONS, SNAPSHOTS, FIGURES
Please note that the files are for personal use, only !!!
The authors acknowledge the use of the computer cluster at Poznań Supercomputing and Networking Center (P C S S) and the Information and Communication Technology Center of the Nicolaus Copernicus University (U C I) (Toruń, Poland). !!!
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Movie 1 - The behaviour of adsorbed phenol inside structures S00_ox_00 (green molecules) and
S00_ox_14.28 (red molecules).
Movie 2 - Water inside the structures shown in Movie 1 (colours as in Movie 1). [A.P. Terzyk, P.A. Gauden, S. Furmaniak, R.P. Wesołowski, P.J.F. Harris, Molecular Dynamics Simulation Insight into the Mechanism of Phenol Adsorption at Low Coverages from Aqueous Solutions on Microporous Carbons, Phys. Chem. Chem. Phys., 12, 812 (2010); (download pdf); (Electronic Supplementary Information);] |
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Schematic representation of creation of VPC series 1-3 studied in this paper.
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Movie shows the animations of adsorption on structures S35 with carboxylic and hydroxylic groups
on surface (2nd series, maximum number of both group types in structures, i.e. 120).
[S. Furmaniak, A.P. Terzyk, P.A. Gauden, P.J.F. Harris, P. Kowalczyk, The Influence of Carbon Surface Oxygen Groups on Dubinin-Astakhov Equation Parameters Calculated from CO2 Adsorption Isotherm, J. Phys.: Cond. Matt., 22, 085003 (2010); (download pdf); (supporting information)] |
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(a) Illustration of the curved coronene-like (C24H12) structure (balls)
treated as a part of (10,0) SWNT (tubes), (b) coronene-like structures,
and (c) a unique positive charge or ions move towards the center of a
six-membered ring (C24H12) excluding from (10,0) SWNT.
[P.A. Gauden, M. Wi¶niewski, Studies of the Reactivity of Carbon Nanotubes Towards Alkali Cations Basing on the HSAB Theory, Catalysis Today, 150, 147 (2010); (download pdf)] |
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Movie shows snapshots of carbon dioxide confined in selected slit-shaped carbon ultramicropores.
[P. Kowalczyk, S. Furmaniak, P.A. Gauden, A.P. Terzyk, Carbon Dioxide Adsorption - Induced Deformation of Microporous Carbons, J. Phys. Chem. C, 114, 5126 (2010); (download pdf)] |
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Movie 1 shows the immersion process for initial and oxidised structures, 1st method, the slice of 2
nm width cut from the central part of simulation box, animations before and after equilibration of the systems.
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Movie 2 shows the immersion process for initial and oxidised structures, 1st method, the slice of 2
nm width cut from the central part of simulation box, animations before and after equilibration of the systems.
[A.P. Terzyk, P.A. Gauden, S. Furmaniak, R.P. Wesołowski, P. Kowalczyk, Activated Carbon Immersed in Water - the Origin of Linear Correlation Between Enthalpy of Immersion and Oxygen Content Studied by Molecular Dynamics Simulation, Phys. Chem. Chem. Phys., 12, 10701 (2010); (download pdf); (supporting information); (Electronic Supplementary Information)] |
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Inside front cover, Physical Chemistry Chemical Physics, Issue 36, 2010.
[A.P. Terzyk, P.A. Gauden, S. Furmaniak, R.P. Wesołowski, P. Kowalczyk, Activated Carbon Immersed in Water - the Origin of Linear Correlation Between Enthalpy of Immersion and Oxygen Content Studied by Molecular Dynamics Simulation, Phys. Chem. Chem. Phys., 12, 10701 (2010); (download pdf); (supporting information); (Electronic Supplementary Information)] |
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Movies showing the calculation of a statistically accurate transmission coefficient from
the Bennett-Chandler approach.
[P. Kowalczyk, P.A. Gauden, A.P. Terzyk, S. Furmaniak, Microscopic Model of Carbonaceous Nanoporous Molecular Sieves - Anomalous Transport in Molecularly Confined Spaces, Phys. Chem. Chem. Phys., 12, 11351 (2010) (download pdf);] |
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Schematic representation of a nanoporous carbonaceous membrane used for separation of a hydrogen
(red molecules)-methane (green molecules) mixture. The left panel displays amorphous turbostratic
carbonaceous pores consisting of carbon cages connected by the nanopore constrictions
(i.e., nano-windows). The right panel presents the mapping of the amorphous turbostratic carbonaceous
nanopore into a turbostratic structureless slit-shaped one. Note that the key of the proposed TCPM
is an ink-bottle nanopore geometry characteristic of CMS as well as a coarse-grained description
of the solid-fluid interactions.
[P. Kowalczyk, P.A. Gauden, A.P. Terzyk, S. Furmaniak, Microscopic Model of Carbonaceous Nanoporous Molecular Sieves - Anomalous Transport in Molecularly Confined Spaces, Phys. Chem. Chem. Phys., 12, 11351 (2010); (download pdf);] |
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Snapshots of CO2 adsorbed in a carbon nanomaterial built up from different nanotubes at 298 K.
[P. Kowalczyk, S. Furmaniak, P.A. Gauden, A.P. Terzyk, An Optimal Single-Walled Carbon Nanotube Vessels for Short Term Reversible Storage of Carbon Dioxide at Ambient Temperatures, J. Phys. Chem. C, 114, 21465 (2010); (download pdf); (Supporting Information)] |