Related papers: Modeling self-assembly of diblock copolymer-nanopa…
We compare two theoretical approaches to dielectric diblock copolymer melts in an external electric field. The first is a relatively simple analytic expansion in the relative copolymer concentration, and includes the full electrostatic…
Spontaneous self-assembly in molecular systems is a fundamental route to both biological and engineered soft matter. Simple micellisation, emulsion formation, and polymer mixing principles are well understood. However, the principles behind…
We describe the formation of deposition patterns that are observed in many different experiments where a three-phase contact line of a volatile nanoparticle suspension or polymer solution recedes. A dynamical model based on a long-wave…
We study the structural and dynamical mechanisms of reinforcement of a polymer nanocomposite (PNC) via coarse-grained molecular dynamics simulations. In a regime of strong polymer-filler interactions, the stress at failure of the PNC is…
Polymer nanocomposites (PNCs) offer a broad range of thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of PNCs due to their enormous…
Identifying parameters of computational models from experimental data, or model calibration, is fundamental for assessing and improving the predictability and reliability of computer simulations. In this work, we propose a method for…
Biomolecular condensates help organize the cell cytoplasm and nucleoplasm into spatial compartments with different chemical compositions. A key feature of such compositional patterning is the local enrichment of enzymatically active…
The dynamical properties and diffusive behavior of a collection of mutually interacting particles are numerically investigated for two types of long-range interparticle interactions: Coulomb-electrostatic and dipole-electrodynamic. It is…
Using Monte Carlo simulations, we investigate the self-assembly of model nanoparticles inside a matrix of model equilibrium polymers (or matrix of Wormlike micelles) as a function of the polymeric matrix density and the excluded volume…
Molecular motor proteins form the basis of cellular dynamics. Recently, notable efforts have led to the creation of their DNA-based mimics, which can carry out complex nanoscale motion. However, such functional analogues have not yet been…
A machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separation of characteristic times between coarse-grained…
Bacterial chromosome replication occurs in the absence of a canonical spindle apparatus; yet it reliably produces organised and segregated genomes. While both passive and active mechanisms have been investigated, DNA replication itself is a…
Removing hazardous particulate and macromolecular contaminants as well as viruses with sizes from a few nm up to the 100-nm-range from water and air is crucial for ensuring sufficient sanitation and hygiene for a growing world population.…
Dynamics of spreading of small droplets on surfaces has been studied by the molecular dynamics method. Simulations have been performed for mixtures of solvent and dimer, and solvent and tetramer droplets. For solvent particles and dimers,…
We studied the dependence of solid deposit shape obtained by free drying of sessile drops on the particles concentration and Derjaguin-Landau-Verwey-Overbeek (DLVO) particle/substrate interaction. In contrast to previous contributions using…
We present results of electrochemical deposition of superconducting Pb in the pores of templates prepared by self-assembly from colloidal suspensions of polystyrene latex spheres. This technique enables us to create highly ordered…
We use dissipative particle dynamics (DPD) simulations to study the effect of shear on domain morphology and kinetics of microphase separating critical diblock copolymer (BCP) bulk melts. The melt is confined within two parallel solid walls…
Iron, cobalt and nickel nanoparticles, grown in the gas phase, are known to arrange in chains and bracelet-like rings due to the long-range dipolar interaction between the ferromagnetic (or super-paramagnetic) particles. We investigate the…
Dislocations are the carriers of plasticity in crystalline materials. Their collective interaction behavior is dependent on the strain rate and sample size. In small specimens, details of the nucleation process are of particular importance.…
The elastic property of membranes self-assembled from AB diblock and ABA triblock copolymers, as coarse-grained model of lipids and the bolalipids, are studied using the self-consistent field theory (SCFT). Specifically, solutions of the…