Zobrazeno 1 - 5
of 5
pro vyhledávání: '"H. E. A. Huitema"'
Publikováno v:
Physical Review B. 62:14690-14702
Crystal nucleation is numerically simulated in the Lennard-Jones model. By isobaric cooling and isothermal compression of a liquid, we succeeded in fully crystallizing a large number of systems containing up to 10 000 atoms. We assessed thermodynamic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6bc05044e94f42e476e32d4d7fa8bf62
https://doi.org/10.1103/physrevb.62.14690
https://doi.org/10.1103/physrevb.62.14690
Publikováno v:
The Journal of Chemical Physics. 111:10248-10260
We simulate crystal growth from solution using the Monte Carlo method in the semigrand-isobaric–isothermal ensemble. All crystals are grown in the face-centered-cubic (100) direction, while varying the solubility and temperature. This enables us to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc95fe0f70724e9bbdbe2409045a05f4
https://doi.org/10.1063/1.480374
https://doi.org/10.1063/1.480374
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
Autor:
H. E. A. Huitema, J.P. van der Eerden
Publikováno v:
The Journal of Chemical Physics. 110:3267-3274
A new estimation of physical time in Monte Carlo simulations is derived from the requirement that the self-diffusion coefficient measured by Monte Carlo and molecular dynamics simulations have the same value. The dynamics of the particles using both
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c4c1548a5cc0f9e0bb8aaaeb4e5cd234
https://doi.org/10.1063/1.478192
https://doi.org/10.1063/1.478192
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