Zobrazeno 1 - 10
of 32
pro vyhledávání: '"J. P. J. Michels"'
Publikováno v:
Journal of Chemical Physics, 117, 6637-6645. American Institute of Physics
We have studied the dynamical properties of doubly and singly occupied structure II N2 clathrate hydrates by performing a series of classical molecular dynamics calculations. The intermolecular vibrational density of states of the guest molecules sho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f4808412f1035c77c8bb26b92ea9e062
https://doi.org/10.1063/1.1502645
https://doi.org/10.1063/1.1502645
Publikováno v:
Journal of Chemical Physics, 114(13), 5745-5754. American Institute of Physics
Classical molecular dynamics calculations were performed for a structure II clathrate hydrate with N2 guest molecules in order to investigate the possibility of double occupancy, i.e., two N2 molecules inside one large cage. For all of the pressures,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce2ab1d1d00f7ef3b59f3dbc9f44f647
https://doi.org/10.1063/1.1352078
https://doi.org/10.1063/1.1352078
Publikováno v:
Journal of Chemical Physics, 115, 10500-10508. American Institute of Physics
We have performed molecular dynamics calculations to obtain a number of properties of a doubly occupied structure II N2 clathrate hydrate, in particular to study its behavior under higher pressures. The calculated neutron diffraction pattern is in ag
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6987d52b0704b5a324254a288498517b
https://dare.uva.nl/personal/pure/en/publications/molecular-dynamics-simulation-study-of-the-properties-of-doubly-occupied-n2-clathrate-hydrates(fb14e55f-9484-4c76-a0c8-0f9e58df3377).html
https://dare.uva.nl/personal/pure/en/publications/molecular-dynamics-simulation-study-of-the-properties-of-doubly-occupied-n2-clathrate-hydrates(fb14e55f-9484-4c76-a0c8-0f9e58df3377).html
Autor:
J. P. J. Michels, Jan A. Schouten
Publikováno v:
International Journal of Thermophysics. 22:339-355
Molecular dynamics calculations have been performed on model systems for nitrogen and mixtures of nitrogen with other compounds at high pressure and at ambient temperatures. From these simulations the line shape of the Raman Q-branch was calculated.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94198e4a8090a3ef7c169c3f91dd314f
https://doi.org/10.1023/a:1010710511957
https://doi.org/10.1023/a:1010710511957
Monte Carlo simulations of the distribution of Ar and other noble-gas atoms in high-pressure solidN2
Publikováno v:
Physical Review B. 61:9327-9335
The distribution of argon and other noble-gas atoms over the two types of lattice sites in the nitrogen crystal at high pressure, and its consequences for the phase behavior, has been investigated with Monte Carlo simulations as a function of p, T, a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57eebbafda31886f0dffcc2c26c1bb98
https://doi.org/10.1103/physrevb.61.9327
https://doi.org/10.1103/physrevb.61.9327
Publikováno v:
Molecular Physics. 96:1613-1622
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc6b310dd343b37e91ff5d6ff0bbc2e0
https://doi.org/10.1080/002689799164306
https://doi.org/10.1080/002689799164306
Publikováno v:
Physical Review B. 57:7571-7580
Monte Carlo simulations have been performed with an improved nitrogen-nitrogen potential at 7.0 GPa, to study the behavior near the \ensuremath{\varepsilon}-\ensuremath{\delta} phase transition, to calculate the vibrational frequencies in the \ensure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e06ed0173d3d22efb506497ae483d58d
https://doi.org/10.1103/physrevb.57.7571
https://doi.org/10.1103/physrevb.57.7571
Publikováno v:
The Journal of Chemical Physics. 106:8806-8813
We have performed Monte Carlo simulations in order to determine the γ–β, α–γ, and the α–β phase transition lines of nitrogen with a recently developed nitrogen–nitrogen potential, and to examine the driving forces for these transitions.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::176e1cffaf2790f14a40ba84b91c9425
https://doi.org/10.1063/1.473940
https://doi.org/10.1063/1.473940
Publikováno v:
The Journal of Chemical Physics. 105:9748-9753
Dynamical computer simulations have been performed on a single nitrogen particle in helium at room temperature and pressures ranging from 0.6 up to 8.7 GPa. Both the frequency and the linewidth have been determined. The ‘‘repulsive’’ contribu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::feaee3239fdb4221f57798876e1c7548
https://doi.org/10.1063/1.472845
https://doi.org/10.1063/1.472845
Publikováno v:
Journal of Chemical Physics, 104. American Institute of Physics
A study on the Raman shift and width of nitrogen and nitrogen in helium has been performed as a function of pressure and temperature by means of experiments,molecular dynamics (MD) simulations and hard fluid (HF) theory. The experiments have been per
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff8929b087662fd8b7c4cd7de5d519a3
https://doi.org/10.1063/1.471684
https://doi.org/10.1063/1.471684