Related papers: How to derive and parameterize effective potential…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
The equilibrium statistical mechanics of classical directed polymers in 2 dimensions is well known to be equivalent to the imaginary-time quantum dynamics of a 1+1-dimensional many-particle system, with polymer configurations corresponding…
We consider a ternary mixture of hard colloidal spheres, ideal polymer spheres, and rigid vanishingly thin needles, which model stretched polymers or colloidal rods. For this model we develop a geometry-based density functional theory,…
We consider a fully directed self-avoiding walk model on a cubic lattice to mimic the conformations of an infinitely long confined flexible polymer chain; and the confinement condition is achieved by two parallel athermal plates. The…
The universal density-force relation is analyzed and the correspondent universal amplitude ratio $B_{real}$ is obtained using the massive field theory approach in fixed space dimensions d=3 up to one-loop order. The layer monomer density…
Convolution is an efficient technique to obtain abstract feature representations using hierarchical layers in deep networks. Although performing convolution in Euclidean geometries is fairly straightforward, its extension to other…
Dynamics of a discrete polymer in time-dependent external potentials is studied with the master equation approach. We consider both stochastic and deterministic switching mechanisms for the potential states and give the essential equations…
We present simulation results for single a-thermal chain polymers in finite volumes. For this we use a recently proposed recursive implementation of the enrichment method. In 3 dimensions it allows the simulation of extremely long chains…
Particle-in-Cell (PIC) methods are widely used computational tools for fluid and kinetic plasma modeling. While both the fluid and kinetic PIC approaches have been successfully used to target either kinetic or fluid simulations, little was…
Designing protocols to dynamically direct the self-assembly of colloidal particles has become an important direction in soft matter physics because of the promising applications in fabrication of dynamic responsive functional materials.…
We present a novel, generally applicable Monte Carlo algorithm for the simulation of fluid systems. Geometric transformations are used to identify clusters of particles in such a manner that every cluster move is accepted, irrespective of…
The phase separation of a simple binary mixture of incompatible linear polymers in solution is investigated using an extension of the sedimentation equilibrium method, whereby the osmotic pressure of the mixture is extracted from the…
Recent theoretical studies have predicted a new clustering mechanism for soft matter particles that interact via a certain kind of purely repulsive, bounded potentials. At sufficiently high densities, clusters of overlapping particles are…
We simulate model systems of charged spherical particles in their counterion solution and measure the thermodynamic pressure and the pair distribution function from which we derive effective potentials of mean force. For a system with only…
Computer simulations are used to characterize the entropic force of one or more polymers tethered to the tip of a hard conical object that interact with a nearby hard flat surface. Pruned-enriched-Rosenbluth-method (PERM) Monte Carlo…
We report a Monte Carlo simulation study of the properties of highly asymmetric binary hard sphere mixtures. This system is treated within an effective fluid approximation in which the large particles interact through a depletion potential…
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…