相关论文: Discrete-element simulation of particle breakage i…
We experimentally examine the dynamics of two-particle collisions occuring on a surface. We find that in two-particle collisions a standard coefficient of restitution model may not capture crucial dynamics of this system. Instead, for a…
We consider mechanically generated molecular braids composed of two molecules where long range interactions between them can be considered to be very weak. We describe a model that takes account of the thermal fluctuations of the braid,…
We study numerically how multiple deformable capsules squeeze into a constriction. This situation is largely encountered in microfluidic chips designed to manipulate living cells, which are soft entities. We use fully three-dimensional…
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of…
The flow of motor proteins on a filamental track is modelled within the the framework of lattice driven diffusive systems. Motors, considered as hopping particles, perform a highly biased asymmetric exclusion process when bound to the…
The motion of an immersed granular material in a channel is characterised by complex interactions among the grains, between the grains and the permeating liquid, and between the grains and the channel walls. Here, we develop a reduced-order…
An event-driven molecular dynamics simulation of inelastic hard spheres contained in a cylinder and subject to strong vibration reproduces accurately experimental results[1] for a system of vibrofluidized glass beads. In particular, we are…
We investigate the effect of mobile polymer brushes on proteins embedded in biological membranes by employing both Asakura-Oosawa type of theoretical model and coarse-grained molecular dynamics simulations. The brush polymer-induced…
We propose a simulation method for Brownian dynamics of hard rods in one dimension for arbitrary continuous external force fields. It is an event-driven procedure based on the fragmentation and mergers of clusters formed by particles in…
A novel continuum theory of incoherent interfaces with triple junctions is applied to study three-dimensional coupled grain boundary (GB) motion in polycrystalline materials. The kinetic relations for grain dynamics, relative sliding and…
In the coarse grained Brownian Dynamics simulation method the many solvent molecules are replaced by random thermal kicks and an effective friction acting on the particles of interest. For Brownian Dynamics the friction has to be so strong…
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
Ideally, binary-collision algorithms conserve kinetic momentum and energy. In practice, the finite size of collision cells and the finite difference in the particle locations affect the conservation properties. In the present work, we…
The present work reports a novel investigation into the collisional dynamics of particles in the vicinity of the outlet of a 2D silo using molecular dynamics simulations. Most studies on this granular system focus in the bulk of the medium.…
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
We present a new computational methodology for the investigation of gel electrophoresis of polyelectrolytes. We have developed the method initially to incorporate sliding motion of tight parts of a polymer pulled by an electric field into…
In the cell, protein complexes form relying on specific interactions between their monomers. Excluded volume effects due to molecular crowding would lead to correlations between molecules even without specific interactions. What is the…
The discrete element method constitutes a general class of modeling techniques to simulate the microscopic behavior (i.e. at the particle scale) of granular/soil materials. We present a contact dynamics method, accounting for the cohesive…
We introduce a simulation strategy to consistently couple continuum biomembrane dynamics to the motion of discrete biological macromolecules residing within or on the membrane. The methodology is used to study the diffusion of integral…