Related papers: Quantum crystallographic charge density of urea
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…
A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used within the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without…
Nucleation in supersaturated vapor is investigated with two series of molecular dynamics simulations in the canonical ensemble. The applied methods are: (a) analysis of critical nuclei at moderate supersaturations by simulating equilibria…
In a standard method of determining electron density for soft X-ray (SXR) flare kernels it is necessary to assume what is the extension of a kernel along the line of sight. This is a source of significant uncertainty of the obtained…
The original Thomson problem of "spherical crystallography" seeks the ground state of electron shells interacting via the Coulomb potential; however one can also study crystalline ground states of particles interacting with other…
Predicting crystal nucleation is among the most significant long--standing challenges in condensed matter. In the system most studied (hard sphere colloids), the comparison between experiments performed using static light scattering and…
Corrections to elastic moduli, including the effective shear modulus, of a solid neutron star crust due to electron screening are calculated. At any given mass density, the crust is modelled as a body-centred cubic Coulomb crystal of fully…
A recently developed model to describe proton collisions from molecules involving basic atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) is extended to treat collisions with multiply charged ions. The ion-atom…
A simple, semi-analytical model is proposed for non-relativistic Coulomb explosion of a uniformly charged spheroid. This model allows us to derive the time-dependent particle energy distributions. Simple expressions are also given for the…
Heterogeneous nucleation is a process wherein extrinsic impurities facilitate freezing by lowering nucleation barriers and constitutes the dominant mechanism for crystallization in most systems. Classical nucleation theory (\textsc{Cnt})…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
This article introduces a new efficient particle method for the numerical simulation of crystallization and precipitation at the pore scale of real rock geometries extracted by X-Ray tomography. It is based on the coupling between…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
Long-range e.g. Coulomb-like interactions for (quantized) topological charges are observed experimentally in liquid crystals, bringing open question this article is exploring: how far can we take this resemblance with particle physics?…
We analyze a realistic microscopic model for electronic scattering with the neutral differential delay equations of motion of point charges of the Wheeler-Feynman electrodynamics. We propose a microscopic model according to the…
We study the spontaneous charging and the crystallization of spherical micron-sized water-droplets dispersed in oil by numerically solving, within a Poisson-Boltzmann theory in the geometry of a spherical cell, for the density profiles of…
Modern hydrodynamic simulations of core-collapse supernovae and neutron-star mergers require knowledge not only of the equilibrium properties of strongly interacting matter, but also of the system's response to perturbations, encoded in…
We study in detail various information theoretic quantities with the intent of distinguishing between different charged sectors in fractionalized states of large-$N$ gauge theories. For concreteness, we focus on a simple holographic…