Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Simon C. McGrother"'
Autor:
Amitesh Maiti, Simon C. McGrother
Publikováno v:
The Journal of Chemical Physics. 120:1594-1601
Dissipative particle dynamics (DPD) is a mesoscale modeling method for simulating equilibrium and dynamical properties of polymers in solution. The basic idea has been around for several decades in the form of bead-spring models. A few years ago, Gro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::416d598482ed4ba07e251a303275649b
https://doi.org/10.1063/1.1630294
https://doi.org/10.1063/1.1630294
Autor:
Keith E. Gubbins, Simon C. McGrother
Publikováno v:
Molecular Physics. 97:955-965
An extension to the Gibbs ensemble method for the study of adsorption of fluids into pores is proposed. Since equality of pressure is not a necessary condition for full thermodynamic equilibrium between the bulk fluid and that confined in a narrow ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4de7a01ed3d5d84b58717c20893ed2bd
https://doi.org/10.1080/00268979909482897
https://doi.org/10.1080/00268979909482897
Publikováno v:
Molecular Physics. 97:955-965
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::15bfcf494834d8d967d6128ce90a0c4d
https://doi.org/10.1080/002689799163181
https://doi.org/10.1080/002689799163181
Publikováno v:
International Journal of Modern Physics C. 10:391-401
The phase diagrams of several dipolar Gay–Berne systems are generated using Monte Carlo simulations. Particular emphasis is placed upon the location, order and nature of the liquid crystalline phases observed at high fluid densities. The accuracy o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1054e0eb841cf0dd5f6878038574006c
https://doi.org/10.1142/s0129183199000292
https://doi.org/10.1142/s0129183199000292
Publikováno v:
Langmuir. 15:533-544
Experimental and molecular simulation results are presented for the adsorption of water onto activated carbons. The pore size distribution for the carbon studied was determined from nitrogen adsorption data using density functional theory, and the de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::47576a01e987e1a7b554ca4133f03769
https://doi.org/10.1021/la9805950
https://doi.org/10.1021/la9805950
Publikováno v:
Molecular Physics. 95:657-673
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b8d9a5be5fe307f164190d72843cbf5
https://doi.org/10.1080/002689798166981
https://doi.org/10.1080/002689798166981
Publikováno v:
Scopus-Elsevier
The treatment of the long-range dipolar interactions in simulations of mesogens is examined. After a brief reformulation of the standard Ewald summation and reaction-field methods in the general context of electrostatics using Green functions, we rep
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4127cc70dcd61092eafbdd27a78bd212
https://doi.org/10.1080/002689797170004
https://doi.org/10.1080/002689797170004
Publikováno v:
Molecular Physics. 91:751-756
We attempt to predict the phase behaviour of elongated molecules possessing longitudinal point dipoles by treating the dipolar interaction as a perturbation on a reference system consisting of hard spherocylinders. Thermal averages of up to the fourt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6bf3d5ff45659bbe5c8035271879243
https://doi.org/10.1080/00268979709482764
https://doi.org/10.1080/00268979709482764
Publikováno v:
The Journal of Chemical Physics. 106:7315-7330
The phase behavior of dimerizing (associating) rigid particles is studied by both theory and computer simulation. The model molecule comprises a hard spherocylinder of length L and diameter D with a terminal square well bonding site embedded in one o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d17115cbb911f0a622deef1c36695b95
https://doi.org/10.1063/1.473693
https://doi.org/10.1063/1.473693
Publikováno v:
Scopus-Elsevier
Systems of hard spherocylinders with central transverse point dipoles are studied by Monte Carlo simulation. The dipoles are seen to stabilise the formation of the smectic-A phase relative to the nematic phase; the nematic phase disappears altogether
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::318eac76224100b47c6304bf0c4b30c9
https://doi.org/10.1016/s0009-2614(97)00307-2
https://doi.org/10.1016/s0009-2614(97)00307-2