Related papers: Segmental Lennard-Jones Interactions for Semi-flex…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
Predicting the rheological behavior of associative polymers bridging colloidal particles into transient networks is fundamentally challenging because the coupled spatiotemporal scales prevent efficient molecular-fidelity modeling. We…
We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…
We review efforts to realise so-called mermaid (or short-ranged attraction/long ranged repulsion) interactions in 3d real space. The repulsive and attractive contributions to these interactions in charged colloids and colloid-polymer…
We map dilute or semi-dilute solutions of non-intersecting polymer chains onto a fluid of ``soft'' particles interacting via a concentration dependent effective pair potential, by inverting the pair distribution function of the centers of…
Here, we provide an overview of theoretical approaches to semiflexible polymers and their networks. Such semiflexible polymers have large bending rigidities that can compete with the entropic tendency of a chain to crumple up into a random…
Understanding interactions between membranes requires measurements on well-controlled systems close to natural conditions, in which fluctuations play an important role. We have determined, by grazing incidence X-ray scattering, the…
Solutions of semiflexible polymers confined by repulsive planar walls are studied by density functional theory and Molecular Dynamics simulations, to clarify the competition between the chain alignment favored by the wall and the depletion…
A mesh-free approach for modelling beam-wall interactions in particle accelerators is proposed. The key idea of our method is to use a deep neural network as a surrogate for the solution to a set of partial differential equations involving…
Capturing the interaction between objects that have an extreme difference in Young s modulus or geometrical scale is a highly challenging topic for numerical simulation. One of the fundamental questions is how to build an accurate…
We present computer simulations of a system of purely repulsive soft colloidal particles interacting via the Hertz potential and constrained to a two-dimensional plane. This potential describes the elastic interaction of weakly deformable…
A computational approach that is based on interface finite elements with eMbedded Profiles for Joint Roughness (MPJR) is exploited in order to study the viscoelastic contact problems with any complex shape of the indenting profiles. The…
We report Monte Carlo results for the fluid structure of a system of dimeric particles interacting via a core-softened potential. More specifically, dimers interact through a repulsive pair potential of inverse-power form, modified in such…
Polymer entanglements lead to complicated topological constraints and interactions between neighbouring chains in a dense solution or melt. Entanglements can be treated in a mean field approach, within the famous reptation model, since they…
We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the…
The paper examines a trapped one-dimensional system of multicomponent spinless fermions that interact with a zero-range two-body potential. We show that when the repulsion between particles is very large the system can be approached…
High-accuracy, high-efficiency physics-based fluid-solid interaction is essential for reality modeling and computer animation in online games or real-time Virtual Reality (VR) systems. However, the large-scale simulation of incompressible…
We study the repulsive polaron problem in a two-component two-dimensional system of fermionic atoms. We use two different interaction models: a short-range (hard-disk) potential and a dipolar potential. In our approach, all the atoms have…
We investigate the phase behaviour of a system of particles interacting through the exp-6 pair potential, a model interaction that is appropriate to describe effective interatomic forces under high compression. The soft-repulsive component…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…