Equilibrium spherically curved two-dimensional Lennard-Jones systems

• Main Authors: Voogd, J. M., Sloot, Peter M. A., R. van Dantzig.
• Other Authors: School of Computer Engineering
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Engineering::Computer science and engineering
• Online Access: https://hdl.handle.net/10356/84484; http://hdl.handle.net/10220/9934
• Institution: Nanyang Technological University

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.