Related papers: Interaction of charged patchy protein models with …
We study conformational and electrophoretic properties of polyelectrolytes (PEs) in tetravalent salt solutions under the action of electric fields by means of molecular dynamics simulations. Chain conformations are found to have a sensitive…
Cavity-magnon polaritons (CMPs) are the associated quasiparticles of the hybridization between cavity photons and magnons in a magnetic sample placed in a microwave resonator. In the strong coupling regime, where the macroscopic coupling…
The modification of the boundary condition for polyelectrolyte adsorption on charged surface with short-ranged interaction is investigated under two regimes. For weakly charged Gaussian polymer in which the short-ranged attraction…
We model cyclic voltammetry experiments on supported lipid films where a non-trivial dependence of the capacitance on the applied voltage is observed. Previously, based on a mean-field treatment of the Flory-Huggins type, under the…
We study the structure of complexes formed between ionic surfactants (SF) and a single oppositely charged polyelectrolyte (PE) chain. For our computer simulation we use the ``primitive'' electrolyte model: while the polyelectrolyte is…
A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions, by Molecular Dynamics methods and density functional…
Inhomogeneous charge distributions have important repercussions on electrostatic interactions in systems of charged particles but are often difficult to examine theoretically. We investigate how electrostatic interactions are influenced by…
We perform extensive 2D Particle-In-Cell (PIC) electromagnetic simulations of low pressure Inductively Coupled Plasma (ICP) discharges with various coil current and driving frequencies. Our simulations show that in low-frequency cases,…
We consider the mesoscopic model for the liquid crystalline brush that might serve as a photoswitchable aligning surface for preorientation of low molecular weight liquid crystals in a bulk. The brush is built by grafting the polymer chains…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
Counterion distribution around an isolated flexible polyelectrolyte in the presence of a divalent salt is evaluated using the adsorption model [M. Muthukumar, J. Chem. Phys. {\bf 120}, 9343 (2004)] that considers Bjerrum length, salt…
We studied the adsorption of a charged protein onto an oppositely charged membrane, composed of mobile phospholipids of differing valence, using a statistical-thermodynamical approach. A two-block model was employed, one block corresponding…
Control of frictional interactions among liquid-suspended particles has led to tunable, strikingly non-Newtonian rheology via the formation of strong flow constraints as particles come into close proximity under shear. Typically, these…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
Based on a newly developed contact-density chain-growth algorithm, we have simulated a nongrafted peptide in the vicinity of different attractive substrates. We analyzed the specificity of the peptide adsorption by focussing on the…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Electrostatic polarization is important in many nano-/micro-scale physical systems such as colloidal suspensions, biopolymers, and nanomaterials assembly. The calculation of polarization potential requires an efficient algorithm for solving…
Perfectly-Matched Layers (PML) are widely used in Particle-In-Cell simulations, in order to absorb electromagnetic waves that propagate out of the simulation domain. However, when charged particles cross the interface between the simulation…
Understanding polymer adsorption at interfaces is essential for designing advanced polymer-based nanomaterials with tailored interfacial properties. Although adsorption significantly influences the macroscopic properties of polymer…
We consider a model of a biomembrane with attached proteins. The membrane is represented by a near spherical continuous surface and attached proteins are described as discrete rigid structures which attach to the membrane at a finite number…