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J Chem Phys
; 123(8): 084105, 2005 Aug 22.
Article
in English
| MEDLINE
| ID: mdl-16164280
ABSTRACT
To learn about the basic aspects of nanoscale spherical molecular shells during their formation, spherically curved two-dimensional N-particle Lennard-Jones systems are simulated, studying curvature evolution paths at zero temperature. For many N values (N<800) equilibrium configurations are traced as a function of the curvature radius R. Sharp jumps for tiny changes in R between trajectories with major differences in topological structure correspond to avalanche-like transitions. For a typical case, N=25, equilibrium configurations fall on smooth trajectories in state space which can be traced in the E-R plane. The trajectories show up with local energy minima, from which growth in N at steady curvature can develop.
Subject(s)
Chemistry, Physical/methods , Computer Simulation , Models, Statistical , Models, Theoretical , Molecular Conformation , Temperature , Thermodynamics
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Phys Rev D Part Fields
; 43(9): 3063-3066, 1991 May 01.
Article
in English
| MEDLINE
| ID: mdl-10013702
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