Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Luca De Gaetani"'
Publikováno v:
The Journal of Physical Chemistry B. 111:7473-7477
The translational motion of 4-n-hexyl-4'-cyanobiphenyl (6CB) in its isotropic phase has been studied by atomistic molecular dynamics simulation from 280 to 330 K. The mean square displacement shows evidence of a subdiffusive dynamics, with a plateau
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::466222a7cc945f27df9d1f8324063d7e
https://doi.org/10.1021/jp0725127
https://doi.org/10.1021/jp0725127
Publikováno v:
The Journal of Physical Chemistry B. 111:2130-2137
Lengthy molecular dynamics (MD) simulations were performed at constant atmospheric pressure and different temperatures for the series of the 4-n-alkyl-4'-cyanobiphenyls (nCB) with n = 6, 7, and 8. The accurate atomistic force field (Bizzarri, M.; Cac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b562880859c7ab97fa33074daa0f7dd3
https://doi.org/10.1021/jp065806l
https://doi.org/10.1021/jp065806l
Publikováno v:
info:cnr-pdr/source/autori:D. Bertolini, G. Cinacchi, L. De Gaetani, A. Tani/titolo:Orientational dynamics in the isotropic phase of a calamitic liquid-crystal model/doi:/rivista:/anno:2005/pagina_da:24480/pagina_a:24488/intervallo_pagine:24480–24488/volume:109
We report a molecular dynamics simulation study on the isotropic phase of an idealized calamitic liquid crystal model with a length-to-width ratio of approximately 5-6. The study focuses on the characterization of single-particle and collective orien
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f26f153aa2d43a53a2c43d2c33770c92
https://doi.org/10.1021/jp0533067
https://doi.org/10.1021/jp0533067
Autor:
Luca De Gaetani, Giorgio Cinacchi
Publikováno v:
Physical Review Letters. 103
By using computer simulation on a model colloidal rod-sphere mixture in its lamellar phase, the mechanism responsible for the rod rotational relaxation has been definitely identified and characterized. It consists of two steps: first, a rod, parallel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c225af20f9e13910e1265c440674f85
https://doi.org/10.1103/physrevlett.103.257801
https://doi.org/10.1103/physrevlett.103.257801
Intra- and intermolecular potential energy surfaces of the 4,4'-di-n-heptyl azoxybenzene molecule have been sampled by ab initio calculations and represented through a force field suitable for classical bulk simulations. The parametrization of the mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9734c1281129b5c5085f1768b64f5b7e
http://hdl.handle.net/11568/196780
http://hdl.handle.net/11568/196780
Autor:
Luca De Gaetani, Giorgio Cinacchi
Publikováno v:
Physical review. E, Statistical, nonlinear, and soft matter physics. 79(1 Pt 1)
Molecular dynamics computer simulations have been carried out in the smectic-$A$ phase of stiff wormlike rods. The analysis of the long trajectories generated has allowed for a detailed insight into that diffusion mechanism which is operative in the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5233538a57437bca364aa90e77ec724b
https://pubmed.ncbi.nlm.nih.gov/19257051
https://pubmed.ncbi.nlm.nih.gov/19257051
Publikováno v:
The Journal of chemical physics. 128(19)
The isotropic phase dynamics of a system of 4-n-hexyl-4'-cyano-biphenyl (6CB) molecules has been studied by molecular dynamics computer simulations. We have explored the range of 275-330 K keeping the system isotropic, although supercooled under its
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0d0321d11ec957319e282aebc321be9
https://pubmed.ncbi.nlm.nih.gov/18500874
https://pubmed.ncbi.nlm.nih.gov/18500874
Autor:
Luca De Gaetani, Giorgio Cinacchi
By employing Molecular Dynamics computer simulations, the phase behavior of systems of rodlike particles with varying degree of internal flexibility has been traced from the perfectly rigid rod limit till very flexible particles, and from the high de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::613c61bfecefa753d677fd2679b3b8d9
http://arxiv.org/abs/0711.1741
http://arxiv.org/abs/0711.1741
Autor:
Giacomo Prampolini, Claudio Amovilli, Alessandro Tani, Ivo Cacelli, Giorgio Cinacchi, Luca De Gaetani
A method for the calculation of the two-body intermolecular potential which can be applied to large molecules is presented. Each monomer is fragmented in a number of moieties whose interaction energies are used to recover the interaction energy of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7514a2afe8df8702efba491fa27472e
http://hdl.handle.net/11568/201185
http://hdl.handle.net/11568/201185
We present a study on the dimers of the 4-cyano, 4′n-alkyl biphenyl (nCB) aimed at capturing information connected to the measured odd-even effects on the mesophase properties. The interaction energy of dimers of the 4-cyano, 4′n-alkyl biphenyl (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::57e3eace09272d4f0f2ef966c395a082
http://hdl.handle.net/11568/202064
http://hdl.handle.net/11568/202064