Related papers: Shell formation in short like-charged polyelectrol…
We study the formation and growth of equilibrium clusters in a suspension of weakly-charged colloidal particles and small non-adsorbing polymers. The effective potential is characterised by a short-range attraction and a long-range…
Correspondences between the Thomson Problem and atomic electron shell-filling patterns are observed as systematic non-uniformities in the distribution of potential energy necessary to change configurations of $N\le 100$ electrons into…
This study considers the self-consistent formation and dynamics of electron clouds interacting with a background neutral gas through elastic and inelastic (ionisation) collisions in coaxial geometries similar to gyrotron electron guns.…
We study a two-dimensional system of two Coulombically interacting electrons in an external harmonic confining potential. More precisely, we present calculations for the singlet ground-state of the system. We explain the nature of the…
We present atomistic molecular dynamics simulations of two Polyethylene systems where all entanglements are trapped: a perfect network, and a melt with grafted chain ends. We examine microscopically at what level topological constraints can…
Supercell modelling of an electrical double layer (EDL) at electrified solid-electrolyte interfaces is a challenge. The net polarization of EDLs arising from the fixed chemical composition setup leads to uncompensated EDLs under periodic…
We consider a system of two-dimensional electrons strongly localized by disorder. Interactions create a gap in the average tunneling density of states $\nu(E)$ at energies, E, close to the Fermi level. We derive a system of self-consistent…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
A coarse-grained multi-blob description of polymer solutions is presented, based on soft, transferable effective interactions between bonded and non-bonded blobs. The number of blobs is chosen such that the blob density does not exceed…
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
The formation of soluble hydrogen-bonding interpolymer complexes between poly(acrylic acid) (PAA) and poly(acrylic acid-co-2-acrylamido-2-methyl-1-propane sulfonic acid)-graft-poly(N, N dimethylacrylamide) (P(AA-co-AMPSA)-g-PDMAM) at pH =…
Detailed numerical results for the structural properties of three-dimensional classical Coulomb clusters confined in a spherical parabolic trap are presented. Based on extensive high accuracy computer simulations the shell configurations…
We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…
A theory for kinetic arrest in isotropic systems of repulsive, radially-interacting particles is presented that predicts exponents for the scaling of various macroscopic quantities near the rigidity transition that are in agreement with…
We combine small angle scattering experiments and simulations to investigate the internal structure and interactions of composite Poly(N-isopropylacrylamide)-Poly(ethylene glycol) (PNIPAM-PEG) microgels. At low temperatures the…
We present a novel, self-consistent and robust theoretical model to investigate elastic interactions between topological defects in liquid crystal shells. Accounting for the non-concentric nature of the shell in a simple manner, we are able…
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…
Conjugated polymers exhibit unique spin-dependent phenomena arising from weak yet critical hyperfine interactions. Understanding these spin effects, particularly the spin-dependent formation and decay of correlated spin pairs, is important…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…