This article presents the results obtained using an unbiased Population Based Search (PBS) for optimizing Lennard-Jones clusters. PBS is able to repeatedly obtain all putative global minima, for Lennard-Jones clusters in the range 2 < or = N < or = 372, as reported in the Cambridge Cluster Database. The PBS algorithm incorporates and extends key techniques that have been developed in other Lenn...

A new density-functional theory is developed for representing the structural and thermodynamic properties of Lennard-Jones fluids by unifying the modified fundamental measure theory for the short-range repulsion and the first-order mean-spherical approximation ~FMSA! via the energy route for the attractive part of the intermolecular potential. This theory significantly improves the conventional...

We characterize the circular periodic solutions of the generalized Lennard–Jones Hamiltonian system with two particles in Rn, and we analyze what of these periodic solutions can be continued to periodic solutions of the anisotropic generalized Lennard–Jones Hamiltonian system. We also characterize the periods of antiperiodic solutions of the generalized Lennard–Jones Hamiltonian system on R2n, ...

We study the propagation of solitons along the hydrogen bonds of an alpha helix. Modeling the hydrogen and peptide bonds with Lennard-Jones potentials, we show that the solitons can appear spontaneously and have long lifetimes. Remarkably, even if no explicit solution is known for the Lennard-Jones potential, the solitons can be characterized analytically with a good quantitative agreement usin...

Self-assembly of Janus (or `patchy') particles is dependent on the precise interaction between neighbouring particles. Here, orientations two amphiphilic spheres within a dimer in an explicit fluid are studied with high geometric resolution. Molecular dynamics simulations and first-principles energy calculations used hard- soft-sphere Lennard-Jones potentials, temperature hydrophobicity varied....

We explore the pressure versus temperature phase diagram of a system of dimeric Janus nanoparticles using molecular dynamics simulations. Each nanoparticle is modeled as a dumbbell which has one monomer that interacts by a standard Lennard-Jones potential while the other monomer interacts by a core-softened potential. The systems composed by particles interacting only by core-softened potential...

Mixtures of Lennard-Jones and Stockmayer molecules provide a convenient model system which can be used to study the effects of composition and polarity in polar/non-polar mixtures. The structure and phase behaviour of such mixtures are currently topics of great interest Eli. Since the Stockmayer potential, qSs, is obtained from the usual Lennard-Jones potential, ~buj, by the sole addition of a ...