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 study the local optimality of Simple Cubic, Body-Centred-Cubic and Face-Centred-Cubic lattices among Bravais lattices of fixed density for some finite energy per point. Following the work of Ennola [Math. Proc. Cambridge, 60:855–875, 1964], we prove that these lattices are critical points of all the energies, we write the second derivatives in a simple way and we investigate the local optima...

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...

The Riesz potential f s ( r ) = − $f_s(r)=r^{-s}$ is known to be an important building block of many interactions, including Lennard-Jones–type potentials n , m LJ : a b $f_{n,m}^{\rm {LJ}}(r):=a r^{-n}-b r^{-m}$ > $n>m$ that are widely used in molecular simulations. In this paper, we investigate analytically and numerically the minimizers among three-dimensional lattices Lennard-Jones energies...

Model calculations of Langmuir monolayers: Pressure effects on tilting behavior of idealized amphiphiles" (1996). Model amphiphiles consisting of lines of Lennard-Jones ͑LJ͒ centers are investigated to determine the effect of pressure and molecular geometry on ground-state tilting behavior. Both the amphiphile length and the intramolecular distance between LJ centers is varied. The results give g...

Physically motivated expressions for the transport cross sections describing classical scattering in the Lennard-Jones potential are proposed. These expressions, which agree with the numerical results better than to within ±1%, can be easy implemented in practical situations. Some relevant examples are provided.

Gas phase adsorption of binary mixtures on planar walls in dispersive systems was studied by molecular dynamics simulations, extending a previous study the pure components. The interactions between all particles, fluid as well solid, were described Lennard-Jones truncated and shifted potential with cutoff radius 2.5 σ. Two classes studied: (a) symmetric mixtures, which components also their wal...

Rosetta energy terms used in energy calculations The contribution towards fold stability (ERESFold) of each mutated residue i at each sequence position j was estimated by recording the sum of interand intra-residue Rosetta energy terms: ERESFold, i,j = E_LJatr (i,j) + E_LJrep (i,j) + G_sol (i,j) + E_dun (i,j) + E_hb (i,j) + E_prob (i,j) + E_pair (i,j) – E_ref (i,j), where: E_LJatr: attractive c...

The minimization of the potential energy function of Lennard-Jones atomic clusters has attracted much theoretical as well as computational research in recent years. One reason for this is the practical importance of discovering low-energy conngurations of clusters of atoms, in view of applications and extensions to molecular conformation research; another reason of the success of Lennard Jones ...