Related papers: Self-interactions of strands and sheets
Density profiles are the most common measure of inhomogeneous structure in confined fluids, but their connection to transport coefficients is poorly understood. We explore via simulation how tuning particle-wall interactions to flatten or…
We analyse the rigidity of discrete energies where at least nearest and next-to-nearest neighbour interactions are taken into account. Our purpose is to show that interactions beyond nearest neighbours have the role of penalising changes of…
We study closed liquid membranes that segregate into three phases due to differences in the chemical and physical properties of its components. The shape and in-plane membrane arrangement of the phases are coupled through phase-specific…
We present an analysis of extensive large-scale Monte Carlo simulations of self-avoiding fixed-connectivity membranes for sizes (number of faces) ranging from 512 to 17672 (triangular) plaquettes. Self-avoidance is implemented via…
We propose that the behavior of asymmetric binary fluid mixtures with a large class of attractive or repulsive interparticle interactions can be understood by mapping onto effective non-additive hard-sphere models. The latter are best…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…
In this paper we propose and validate a multiscale model for the description of particle diffusion in presence of trapping boundaries. We start from a drift-diffusion equation in which the drift term describes the effect of bubble traps,…
We consider potential-based interactions between beams (or fibers) and shells (or membranes) using a coarse-grained approach with focus on van der Waals attraction and steric repulsion. The involved 6D integral over volumes of a beam and a…
Numerical modeling of strength and non-destructive testing of complex structures such as buildings, space rockets or oil reservoirs often involves calculations on extremely large grids. The modeling of elastic wave processes in solids…
In this paper we use a formal discrete-to-continuum procedure to derive a continuum variational model for two chains of atoms with slightly incommensurate lattices. The chains represent a cross-section of a three-dimensional system…
We present the results of analytic calculations and numerical simulations of the behaviour of a new class of chain molecules which we call thick polymers. The concept of the thickness of such a polymer, viewed as a tube, is encapsulated by…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
A slowly-varying or thin-layer multiscale assumption empowers macroscale understanding of many physical scenarios from dispersion in pipes and rivers, including beams, shells, and the modulation of nonlinear waves, to homogenisation of…
Pedestrian groups are commonly found in crowds but research on their social aspects is comparatively lacking. To fill that void in literature, we study the dynamics of collision avoidance between pedestrian groups (in particular dyads) and…
Quantifying the outcomes of cells collisions is a crucial step in building the foundations of a kinetic theory of living matter. Here, we develop a mechanical theory of such collisions by first representing individual cells as extended…
Via numerical simulations and analytical calculations, depletion forces are studied in mixtures of small and big particles that interact via soft repulsive potentials. While big particles are spherical, small particles are nonspherical with…
Nano- to micro-sized particles with differently charged surface areas exhibit complex interaction patterns, characterized by both opposite-charge attraction and like-charge repulsion. While several successful models have been proposed in…
We develop an analytical model of adhesive wear between two unlubricated rough surfaces, forming micro-contacts under normal load. The model is based on an energy balance and a crack initiation criteria. We apply the model to the problem of…
We have developed a simulation model to describe particle adsorption to and desorption from liquid interfaces. Using this model we formulate a closed interfacial equation of state for repulsive elastic spheres. The effect of a long-range…