Related papers: On Lennard-Jones systems with finite range interac…
Nanochains of atoms, molecules and polymers have gained recent interest in the experimental sciences. This article contributes to an advanced mathematical modeling of the mechanical properties of nanochains that allow for heterogenities,…
We investigate a quasicontinuum method by means of analytical tools. More precisely, we compare a discrete-to-continuum analysis of an atomistic one-dimensional model problem with a corresponding quasicontinuum model. We consider next and…
This paper is concerned with equilibrium configurations of one-dimensional particle system with non-convex nearest-neighbour and next-to-nearest-neighbour interactions and its passage to the continuum. The goal is to derive compactness…
In the current work we revisit the pair-potential recently proposed by Wang et al. (Phys. Chem. Chem. Phys. 10624, 22, 2020) as a well defined finite-range alternative to the widely used Lennard-Jones interaction model. The advantage of…
We compute a rigorous asymptotic expansion of the energy of a point defect in a 1D chain of atoms with second neighbour interactions. We propose the Confined Lennard-Jones model for interatomic interactions, where it is assumed that nearest…
We study the atomistic-to-continuum limit of a class of energy functionals for crystalline materials via Gamma-convergence. We consider energy densities that may depend on interactions between all points of the lattice and we give…
In this paper we analyze a two-dimensional discrete model of nearest-neighbour Lennard-Jones interactions under the microscopical constraint that points on a lattice triangle maintain their order. This can be understood as a microscopical…
We consider a large class of interacting particle systems in 1D described by an energy whose interaction potential is singular and non-local. This class covers Riesz gases (in particular, log gases) and applications to plasticity and…
In a recent article, Wang et al (Phys. Chem. Chem. Phys., 22, 10624 (2020)) introduced a new class of interparticle potential for molecular simulations. The potential is defined by a single range parameter, eliminating the need to decide…
We consider a non-relativistic quantum particle in $\mathbb{R}^d$, $d=2$ or $d = 3$, interacting with singular zero-range potentials concentrated on a large collection of points. We analyze the homogenization regime where the intensities of…
The dynamical correlations of a model consisting of particles constrained on the line and interacting with a nearest--neighbour Lennard--Jones potential are computed by molecular--dynamics simulations. A drastic qualitative change of the…
We derive continuum limits of atomistic models in the realm of nonlinear elasticity theory rigorously as the interatomic distances tend to zero. In particular we obtain an integral functional acting on the deformation gradient in the…
In the first part of this paper, we apply a well known discrete-to-continuum approach to a Frenkel-Kontorova-type model of an infinitely long one-dimensional chain of atoms weakly interacting with a line of fixed atoms. The rescaled model…
Starting from a particle system with short-range interactions, we derive a continuum model for the bending, torsion, and brittle fracture of inextensible rods moving in three-dimensional space. As the number of particles tends to infinity,…
We study the discrete-to-continuum limit of ferromagnetic spin systems when the lattice spacing tends to zero. We assume that the atoms are part of a (maybe) non-periodic lattice close to a flat set in a lower dimensional space, typically a…
We introduce models of heterogeneous systems with finite connectivity defined on random graphs to capture finite-coordination effects on the low-temperature behavior of finite dimensional systems. Our models use a description in terms of…
We prove a compactness and integral-representation theorem for sequences of families of lattice energies describing atomistic interactions defined on lattices with vanishing lattice spacing. The densities of these energies may depend on…
Infinite-range interactions are known to facilitate the production of highly entangled states with applications in quantum information and metrology. However, many experimental systems have interactions that decay with distance, and the…
Discrete systems with long-range interactions are considered. Continuous medium models as continuous limit of discrete chain system are defined. Long-range interactions of chain elements that give the fractional equations for the medium…
The aim of this paper is to present an analytical calculation of the chemical potential of a Lennard Jones fluid. The integration range is divided into two regions. In the small distance region,which is $r\leq\sigma$ in the usual…