Related papers: Polyelectrolyte Bundles
We consider a set of density matrices. All of which are written in the same orbital basis, but the orbital basis size is less than the total Hilbert space size. We ask how each density matrix is related to each of the others by establishing…
This study investigates the electrochemical behavior and decomposition pathways of four monomers, namely PMC, PMC-OH, PeMC-OH, and DEO-EA, which are potential candidates for polymer electrolytes in solid-state batteries. Density functional…
The phase behaviour of a single large semiflexible polymer immersed in a suspension of spherical particles is studied. All interactions are simple excluded volume interactions and the diameter of the spherical particles is an order of…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
We predict the stabilities of \alpha-graphynes and their boron nitride analogues(\alpha-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated…
Fluid transport in microfluidic systems typically is laminar due to the low Reynolds number characteristic of the flow. The inclusion of suspended polymers imparts elasticity to fluids, allowing instabilities to be excited when substantial…
We present a short overview over recent MD simulations of systems of fully flexible polyelectrolyte chains with explicitly treated counter ions using the full Coulomb potential. The main emphasis is given on the conformational properties of…
Liquid mixtures of many interacting components often exhibit numerous coexisting types of droplets. An exciting example is the cytosol of biological cells, where diverse droplets, called condensates, are essential for cellular function.…
The concentration profiles of monomers and counterions in star-branched polyelectrolyte micelles are calculated through Monte-Carlo simulations, using the simplest freely-jointed chain model. We have investigated the onset of different…
Particle-stabilized emulsions are commonly used in various industrial applications. These emulsions can present in different forms, such as Pickering emulsions or bijels, which can be distinguished by their different topologies and…
We present a model for the joint self-assembly of amphiphilic polymers and small amphiphilic molecules (surfactants) in a dilute aqueous solution. The polymer is assumed to consist of a hydrophilic backbone and a large number of hydrophobic…
Vesicles self-assembled from amphiphilic diblock copolymers exhibit a wide diversity of behavior upon electroporation, due to competitions between edge, surface and bending energies that drive the system, while different viscous dissipation…
We study the conformations of polymer chains in a poor solvent, with and without bending rigidity, by means of a simple statistical mechanics model. This model can be exactly solved for chains of length up to N=55 using exact enumeration…
Small angle X-ray scattering (SAXS) studies in poly[2-methoxy-5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) with varying conjugation, and polyethylene dioxythiophene complexed with polystyrene sulfonate (PEDOT-PSS) in different…
Solid polymer electrolytes (SPEs) are ion-containing solid materials composed of a polymer matrix that enables ionic transport while maintaining the mechanical stability. The conventional wisdom is that for a high ion concentration, ions…
One of the challenges of self-assembling finite-sized colloidal aggregates with a sought morphology is the necessity of precisely sorting the position of the colloids at the microscopic scale to avoid the formation of off-target structures.…
Using a quasi-linear version of Hodge theory, holomorphic vector bundles in a neighbourhood of a given polystable bundle on a compact Kaehler manifold are shown to be (poly)stable if and only if their corresponding classes are (poly)stable…
Using molecular dynamics simulations, the kinetics of bundle formation for stiff polyelectrolytes such as actin is studied in the solution of multivalent salt. The dominant kinetic mode of aggregation is found to be the case of one end of…
We report dynamic and coagulation properties of a dispersion of polyelectrolyte multilayer microcapsules filled with solutions of a strong polyelectrolyte. The capsule self-diffusion coefficient in the vicinity of the wall is measured using…
Molecular dynamics simulations have been employed to study the formation of a physical (thermoreversible) gel by amphiphilic A-B-A triblock copolymers in aqueous solution. In order to mimic the structure of hydrogel-forming polypeptides…