Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Margot J. Vlot"'
Publikováno v:
The Journal of Chemical Physics. 111:4714-4723
Simulations of crystal growth from the melt are performed, using the Lennard-Jones potential. Growth of the (100), (111), and (110) faces of the fcc crystal from its melt are simulated. The measured growth rates show that the kinetic coefficient of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d1e4e205d6a81821043f1a2c46fb3ef3
https://doi.org/10.1063/1.479233
https://doi.org/10.1063/1.479233
Publikováno v:
The Journal of Chemical Physics. 110:55-61
Free energy calculations of different phases are necessary to establish the thermodynamically stable phase in simulations. A new method is proposed to calculate the free energy of a crystal of rigid molecules, which is slightly different from the met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::33f94a80f2b033662fa39ff3ff40912b
https://doi.org/10.1063/1.478084
https://doi.org/10.1063/1.478084
Autor:
Margot J. Vlot, Jan P. van der Eerden
Publikováno v:
The Journal of Chemical Physics. 109:6043-6050
Two-dimensional NPT Monte Carlo simulations are performed for binary mixtures of Lennard-Jones particles, D and L. The DD-interactions are equal to the LL-interactions. The optimum DL-distance is changed using one parameter in the Lennard-Jones poten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::296c760814d2fe93e685a453df728a0e
https://doi.org/10.1063/1.477229
https://doi.org/10.1063/1.477229
Publikováno v:
The Journal of Chemical Physics. 107:10102-10111
In this paper, a simplified model was used to describe the interactions between the enantiomers in a scalemic mixture. Monte Carlo simulations were performed to determine several thermodynamic properties as a function of temperature and mole fraction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f26c3eb9c2a92ec8179d909d6e21c65
https://doi.org/10.1063/1.474147
https://doi.org/10.1063/1.474147
Publikováno v:
The Journal of Chemical Physics. 107:4345-4349
Monte Carlo simulations of binary Lennard-Jones crystals with mole fraction x=0.5 are performed at constant temperature and pressure. In our symmetric model, the interactions between equal particles are the same (eDD=eLL and σDD=σLL). The interacti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a90baba81381af621c69bd46e7bd4188
https://doi.org/10.1063/1.474775
https://doi.org/10.1063/1.474775
Publikováno v:
Molecular Physics. 91:19-30
NPT Monte Carlo simulations of racemic mixtures were performed on a simplified model for the enantiomers. The molecules were spheres of equal size, interacting via a modified LennardJones potential. The interaction strength and the optimum distance b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8df5badcfa4246c02224667a1e8fe237
https://doi.org/10.1080/002689797171706
https://doi.org/10.1080/002689797171706
Autor:
Margot J. Vlot, Jan P. van der Eerden
Publikováno v:
The Journal of Chemical Physics. 106:2771-2776
In this paper we apply two independent methods to determine chemical potentials locally, the overlapping distribution method of Shing and Gubbins and thermodynamic integration from an Einstein crystal, to the same Monte Carlo simulation. The system i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c11781c18a4a08ec4646c3e7489ff0b
https://doi.org/10.1063/1.473375
https://doi.org/10.1063/1.473375
Publikováno v:
Acta Crystallographica Section A Foundations of Crystallography. 52:C506-C506
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9021af4cbe626e3b53186570745742f
https://doi.org/10.1107/s0108767396079342
https://doi.org/10.1107/s0108767396079342