Equilibrium spherically curved two-dimensional Lennard-Jones systems
article
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. © 2005 American Institute of Physics.
Topics
Lennard-Jones systemsMolecular shellsTopological structureComputer simulationTopologyTrajectoriesNanotechnologyarticlecomputer simulationconformationmethodologyphysical chemistrystatistical modeltemperaturetheoretical modelthermodynamicsChemistry, PhysicalComputer SimulationModels, StatisticalModels, TheoreticalMolecular ConformationTemperatureThermodynamics
TNO Identifier
953773
ISSN
00219606
Source
Journal of Chemical Physics, 123(8)
Article nr.
084105
Files
To receive the publication files, please send an e-mail request to TNO Repository.