Related papers: Locally preferred structure in simple atomic liqui…
The contact angle of a liquid drop on a rigid surface is determined by the classical theory of Young-Laplace. For chemically homogeneous surfaces, this angle is a constant. We study the minimal-energy configurations of liquid drops on rough…
The free energy of a 600-atom Lennard-Jones cluster is calculated as a function of surface and bulk crystallinity in order to study the structural transformations that occur in the core of medium sized clusters. Within the order parameter…
This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…
The global minima of clusters bound by a Dzugutov potential form non-compact polytetrahedral clusters mainly composed of interpenetrating and face-sharing 13-atom icosahedra. As the size increases, these icosahedral units first form linear…
We consider nematic liquid crystals in a bounded, convex polyhedron described by a director field n(r) subject to tangent boundary conditions. We derive lower bounds for the one-constant elastic energy in terms of topological invariants.…
We apply a recently introduced method for global optimization to determine the ground state energy and configuration for model metallic clusters. The global minimum for a given N-atom cluster is found by following the damped dynamics of the…
Lipid bilayer membranes are commonly modeled as area-preserving fluid surfaces that resist bending. There appear to be two schools of thought in the literature concerning the actual area constraint. In some works the total or global area…
The energetic properties of nuclear clusters inside a low-density, finite-temperature medium are studied with a Lattice Gas Model including isospin dependence and Coulomb forces. Important deviations are observed respect to the Fisher…
Dispersion of low-density rigid particles with complex geometries is ubiquitous in both natural and industrial environments. We show that while explicit methods for coupling the incompressible Navier-Stokes equations and Newton's equations…
We consider the problem of an ideal polymer confined in a droplet. When the droplet radius is smaller than the (unconfined) polymer radius of gyration, the polymer entropy will depend on the droplet shape. We compute the resulting surface…
The structure of finite self-assembling systems depends sensitively on the number of constituent building blocks. Recently, it was demonstrated that hard sphere-like colloidal particles show a magic number effect when confined in spherical…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
A simple Lennard-Jones fluid confined in a slit nanopore with hard walls is studied on the basis of a multilayer structured model. Each layer is homogeneous and parallel to the walls of the pore. The Helmholtz energy of this system is…
In this work we introduce a procedure to find localized structures with finite energy. We start dealing with global monopoles, and add a new contribution to the potential of the scalar fields, to balance the contribution of the angular…
The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our…
We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous configurations of the same liquid and therefore the…
Two-dimensional ensembles of bent-core shaped molecules attain at highly orienting surfaces liquid crystalline structures characteristic mostly for lamellar chiral or nonchiral antiferroelectric order. Here, using the Onsager-type of…
The behavior of energy polydisperse $2d$ Lennard-Jones fluid (in thin-film geometry) is studied subjected to linear flow field using molecular dynamics simulations. By considering neutral and selective substrates we systematically explore…
Various models have been recently proposed to reflect and predict different properties of complex networks. However, the community structure, which is one of the most important properties, is not well studied and modeled. In this paper, we…
We study the ordered equilibrium structures of patchy particles where the patches are located on the surface of the colloid such that they form a regular tetrahedron. Using optimization techniques based on ideas of evolutionary algorithms…