Increasingly, it is recognized that new automated forms of analysis are required to understand the high-dimensional output obtained from atomistic simulations. Recently, we introduced a new dimensionality reduction algorithm, sketch-map, that was designed specifically to work with data from molecular dynamics trajectories. In what follows, we provide more details on how this algorithm works and...

In this paper we derive a lower bound, independent from the number of atoms N , for the minimal interatomic distances between atoms in a cluster whose total energy is modelled by means of the so called Morse potential. A similar result was previously proven for Lennard-Jones clusters but the proof can not be extended to Morse clusters. Besides the theoretical interest, the derivation of this lo...

Scope of this paper is twofold: on one hand we continue the study of LennardJones systems from the standpoint of variational principles, on the other hand these allow to provide a non-trivial example within the theory of minimizing movements. In a one-dimensional static setting, Lennard-Jones systems have been shown to be equivalent to energies of Fracture Mechanics using the notion of equivale...

It is a deep fact that the homotopy classification of topological manifolds is convariantly functorial. In other words, a map M → N of topological manifolds naturally induces a map S(M) → S(N) of their structure sets. We extend the fact to the isovariant structure set SG(M, rel Ms) of G-equivariant topological manifolds isovariantly homotopy equivalent to M and restricts to homormorphism on the...

An investigation of collision dynamics of nanoparticles for a broad range of impact factors and collision speeds is presented. The investigation is based on molecular dynamics simulations in conjunction with the Lennard-Jones interaction potential thus making the results applicable for a broad range of material properties. Identification criteria are used to classify the collision dynamics into...

To learn about basic aspects of nano-scale 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 wi...