Zobrazeno 1 - 10
of 67
pro vyhledávání: '"Reinhold Haberlandt"'
Autor:
Siegfried Fritzsche, S. Jost, Parthapratim Biswas, Jörg Kärger, Andreas Schüring, Reinhold Haberlandt, Philippe A. Bopp
Publikováno v:
The Journal of Physical Chemistry C. 111:14707-14712
Using classical molecular dynamics (MD) simulations, we have studied some structural and diffusive properties of water molecules adsorbed in chabazite. In particular, we have investigated the variation of the self-diffusion coefficient of the water m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ab5d408ddaa04e825ddbd13e609150cf
https://doi.org/10.1021/jp073857s
https://doi.org/10.1021/jp073857s
Autor:
A. Loisruangsin, Siegfried Fritzsche, Andreas Schüring, Reinhold Haberlandt, Tawun Remsungnen, Supot Hannongbua, V. Kormilets
Publikováno v:
The Journal of Physical Chemistry B. 110:11932-11935
The binding energies and the corresponding structures of a methane molecule on the silanol covered (010) surface of silicalite-1 have been investigated using ab initio methods. Different levels of calculations, HF/6-31G(d), MP2/6-31G(d) and ONIOM (MP
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f3e43cae90c59683baf67a26be2dd1e
https://doi.org/10.1021/jp0621326
https://doi.org/10.1021/jp0621326
Publikováno v:
Phys. Chem. Chem. Phys.. 6:3676-3679
Molecular diffusion in channel networks (zeolite silicalite-1) is studied by molecular trajectories as a sequence of displacements between the individual channel segments. Alternatively to the method introduced by Karger (J. Karger, J. Phys. Chem., 1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::640698d20505146536884cbdd12bca6f
https://doi.org/10.1039/b316174a
https://doi.org/10.1039/b316174a
Publikováno v:
The Journal of Physical Chemistry B. 107:12444-12450
A series of molecular dynamics simulations have been performed to examine changes to the structural and dynamical properties of water molecules in silicalite-1 as a function of temperature and loading. The ab initio fitted silicalite-1/water potentia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::362bdc47ab719b5e497e6694007ae402
https://doi.org/10.1021/jp035151d
https://doi.org/10.1021/jp035151d
Publikováno v:
Chemical Physics. 289:321-333
The self diffusion coefficient of methane in silicalite-1 is influenced by the flexibility of the lattice unlike the self diffusion coefficient of methane in the cation-free zeolite of type A. In the present paper, besides the influence of lattice vi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a312c4c439995f865e4e2ce9a10d3278
https://doi.org/10.1016/s0301-0104(03)00058-2
https://doi.org/10.1016/s0301-0104(03)00058-2
Publikováno v:
The Journal of Chemical Physics. 116:10890-10894
The self-diffusion of ethane in cation-free Linde type A zeolite has been studied by molecular dynamics simulations for various temperatures. These simulations predict that the diffusivity decreases with increasing temperature between 150 K and 300 K
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52e83ff338e6b51d4f88c850eedf3f65
https://doi.org/10.1063/1.1480011
https://doi.org/10.1063/1.1480011
Autor:
Supot Hannongbua, Sergey Vasenkov, H. Liu, C. Bussai, Winfried Böhlmann, Reinhold Haberlandt, Jörg Kärger, Siegfried Fritzsche
Publikováno v:
Applied Catalysis A: General. 232:59-66
Molecular dynamics simulations of water diffusion in silicalite-1 are reported. The simulations are carried out using an ab initio fitted silicalite-1–water potential based on quantum chemical calculations. In addition, preliminary results of pulse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7da3e92823e133d4dca26e1ddbc20e4c
https://doi.org/10.1016/s0926-860x(02)00066-2
https://doi.org/10.1016/s0926-860x(02)00066-2
Publikováno v:
Chemical Physics Letters. 354:310-315
The silicalite-1/water potential function has been developed using quantum chemical calculations at the Hartree–Fock level using the 6-31G* basis sets. The silicalite-1 crystal structure is represented by three fragments, in which the chemical comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b129ad2fe5ce319e824487bf8e780167
https://doi.org/10.1016/s0009-2614(02)00126-4
https://doi.org/10.1016/s0009-2614(02)00126-4
Publikováno v:
The Journal of Physical Chemistry B. 105:3409-3414
Quantum chemical calculations at the Hartree-Fock and MP2 levels have been performed to investigate water−silicalite interactions as well as the energy barrier and water orientations during diffusion into and in silicalite. Experimental geometries
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8886133c969973d67300f731ffe0355d
https://doi.org/10.1021/jp003337w
https://doi.org/10.1021/jp003337w
Autor:
Reinhold Haberlandt
Publikováno v:
Isotopes in Environmental and Health Studies. 46:400-402
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a09cfcd067405c9476d56ec88e04b597
https://doi.org/10.1080/10256016.2010.505982
https://doi.org/10.1080/10256016.2010.505982