Equilibrium spherically curved two-dimensional Lennard-Jones systems.
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.
Voogd
J M
JM
University of Amsterdam, Section Computational Science, Kruislaan 403, 1098 SJ Amsterdam, The Netherlands.
Sloot
P M A
PM
van Dantzig
R
R
D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D013696:Temperature; D013816:Thermodynamics