Related papers: Mixing--Demixing Transition in Polymer-Grafted Sph…
We theoretically study the phase behaviour of monolayers of hard rod-plate mixtures using a fundamental-measure density functional in the restricted-orientation (Zwanzig) approximation. We consider both species to be subject to an…
Graph neural networks (GNNs) have become pivotal tools for processing graph-structured data, leveraging the message passing scheme as their core mechanism. However, traditional GNNs often grapple with issues such as instability,…
Polymer systems in slab geometries are studied on the basis of the recently presented Gaussian Ellipsoid Model [J. Chem. Phys. 114, 7655 (2001)].The potential of the confining walls has an exponential shape. For homogeneous systems in…
We report on the unexpected increase in the dephasing lengths of a graphene sheet caused by the deposition of Pd nanoclusters, as demonstrated by weak localization measurements. The dephasing lengths reached saturated values at low…
The influence of poor solvent quality on fluid demixing of a model mixture of colloids and nonadsorbing polymers is investigated using density functional theory. The colloidal particles are modelled as hard spheres and the polymer coils as…
High-performance sealing materials that can guard key components against high pressure gases and liquid chemicals while withstanding mechanical deformation are of utmost importance in a number of industries. In this present work, graphene…
Polymer-coated pores play a crucial role in nucleo-cytoplasmic transport and in a number of biomimetic and nanotechnological applications. Here we present Monte Carlo and Density Functional Theory approaches to identify different collective…
We introduce a framework for model reduction of chain models for dissipative particle dynamics (DPD) simulations, where the characteristic size of the chain, pressure, density, and temperature are preserved. The proposed methodology reduces…
In these proceedings, we first summarize some general properties of phase transitions in the presence of quenched disorder, with emphasis on the following points: the need to distinguish typical and averaged correlations, the possible…
Via computer simulations, we demonstrate how a densely grafted layer of polymers, a {\it brush}, could be turned into an efficient switch through chemical modification of some of its end-monomers. In this way, a surface coating with…
We discuss multiscale simulations of long biopolymer translocation through wide nanopores that can accommodate multiple polymer strands. The simulations provide clear evidence of folding quantization, namely, the translocation proceeds…
This paper presents a study of the polymer-filler interfacial effects on filler dispersion and mechanical reinforcement in Polystyrene (PS) / silica nanocomposites by direct comparison of two model systems: un-grafted and PS-grafted silica…
A large body of experimental work on the microstructure and dynamics of simplifiedindustrial nanocomposites made of disordered silica filler in a styrene-butadiene matrixby solid-phase mixing is regrouped and critically discussed in this…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
A cell dynamics method for domain separation of diblock copolymers (DBCPs) interacting with nanoparticles (NPs) whose diffusion coefficients depend on chain configuration is proposed for self-assembly of DBCP/NP composites. Increasing NP…
Nanopowder consolidation under high strain rate shock compression is a potential method for synthesizing and processing bulk nanomaterials. A thorough investigation of the shock deformation of powder materials is of great engineering…
Associative polymers are a class of polymers containing attractive stickers that can reversibly bind to each other. Their fully-bonded state gives rise, in dilute conditions, to a fluid phase of so-called single-chain nanoparticles (SCNPs).…
We study the influence of spherical, triangular, and rod-like nanoparticles on the mechanical properties of a polymer nanocomposite (PNC), via coarse-grained molecular dynamics simulations. We focus on how the nanoparticle size, loading,…
In this work, a new structure is suggested for spasing. The presented spaser is made up of a graphene nanosphere, which supports localized surface plasmon modes, and a quantum dot array, acting as a gain medium. The gain medium is pumped by…
A comparative simulation study of polymer brushes formed by grafting at a planar surface either flexible linear polymers (chain length $N_L$) or (non-catenated) ring polymers (chain length $N_R=2 N_L$) is presented. Two distinct off-lattice…