Model charged cylindrical nanopore in a colloidal dispersion: charge reversal, overcharging and double overcharging

Using the hypernetted-chain/mean spherical approximation (HNC/MSA) integral equations we study the electrical double layer inside and outside a model charged cylindrical vesicle (nanopore) immersed into a primitive model macroions solution, so that the macroions are only present outside the nanopore, i.e., the vesicle wall is impermeable only to the external macroions. We calculate the ionic and local linear charge density profiles inside and outside the vesicle, and find that the correlation between the inside and outside ionic distributions causes the phenomena of overcharging (also referred to as surface charge amplification) and/or charge reversal. This is the first time overcharging is predicted in an electrical double layer of cylindrical geometry. We also report the new phenomenon of double overcharging. The present results can be of consequence for relevant systems in physical-chemistry, energy storage and biology, e.g., nanofilters, capacitors and cell membranes.Comment: 10 pages, 4 figure

Entropy driven key-lock assembly

The effective interaction between a sphere with an open cavity (lock) and a spherical macroparticle (key), both immersed in a hard sphere fluid, is studied by means of Monte Carlo simulations. As a result, a 2d map of the key-lock effective interaction potential is constructed, which leads to the proposal of a self-assembling mechanism: there exists trajectories through which the key-lock pair could assemble avoiding trespassing potential barriers. Hence, solely the entropic contribution can induce their self-assembling even in the absence of attractive forces. This study points out the solvent contribution within the underlying mechanisms of substrate-protein assembly/disassembly processes, which are important steps of the enzyme catalysis and protein mediated transport

The electrical double layer for a fully asymmetric electrolyte around a spherical colloid: an integral equation study

The hypernetted chain/mean spherical approximation (HNC/MSA) integral equation is obtained and solved numerically for a totally asymmetric primitive model electrolyte around a spherical macroparticle. The ensuing radial distribution functions show a very good agreement when compared to our Monte Carlo and molecular dynamics simulations for spherical geometry and with respect to previous anisotropic reference HNC calculations in the planar limit. We report an analysis of the potential vs charge relationship, radial distribution functions, mean electrostatic potential and cumulative reduced charge for representative cases of 1:1 and 2:2 salts with a size asymmetry ratio of 2. Our results are collated with those of the Modified Gouy-Chapman (MGC) and unequal radius Modified Gouy-Chapman (URMGC) theories and with those of HNC/MSA in the restricted primitive model (RPM) to assess the importance of size asymmetry effects. One of the most striking characteristics found is that,\textit{contrary to the general belief}, away from the point of zero charge the properties of an asymmetric electrical double layer (EDL) are not those corresponding to a symmetric electrolyte with the size and charge of the counterion, i.e. \textit{counterions do not always dominate}. This behavior suggests the existence of a new phenomenology in the EDL that genuinely belongs to a more realistic size-asymmetric model where steric correlations are taken into account consistently. Such novel features can not be described by traditional mean field theories like MGC, URMGC or even by enhanced formalisms, like HNC/MSA, if they are based on the RPM.Comment: 29 pages, 13 figure

Quantum simulation of the Anderson Hamiltonian with an array of coupled nanoresonators: delocalization and thermalization effects

The possibility of using nanoelectromechanical systems as a simulation tool for quantum many-body effects is explored. It is demonstrated that an array of electrostatically coupled nanoresonators can effectively simulate the Bose-Hubbard model without interactions, corresponding in the single-phonon regime to the Anderson tight-binding model. Employing a density matrix formalism for the system coupled to a bosonic thermal bath, we study the interplay between disorder and thermalization, focusing on the delocalization process. It is found that the phonon population remains localized for a long time at low enough temperatures; with increasing temperatures the localization is rapidly lost due to thermal pumping of excitations into the array, producing in the equilibrium a fully thermalized system. Finally, we consider a possible experimental design to measure the phonon population in the array by means of a superconducting transmon qubit coupled to individual nanoresonators. We also consider the possibility of using the proposed quantum simulator for realizing continuous-time quantum walks.Comment: Replaced with new improved version. To appear in EPJ Q

Time boundary terms and Dirac constraints

Time boundary terms usually added to action principles are systematically handled in the framework of Dirac's canonical analysis. The procedure begins with the introduction of the boundary term into the integral Hamiltonian action and then the resulting action is interpreted as a Lagrangian one to which Dirac's method is applied. Once the general theory is developed, the current procedure is implemented and illustrated in various examples which are originally endowed with different types of constraints.Comment: 12 page

Overcharging: The Crucial Role of Excluded Volume

In this Letter we investigate the mechanism for overcharging of a single spherical colloid in the presence of aqueous salts within the framework of the primitive model by molecular dynamics (MD) simulations as well as integral-equation theory. We find that the occurrence and strength of overcharging strongly depends on the salt-ion size, and the available volume in the fluid. To understand the role of the excluded volume of the microions, we first consider an uncharged system. For a fixed bulk concentration we find that upon increasing the fluid particle size one strongly increases the local concentration nearby the colloidal surface and that the particles become laterally ordered. For a charged system the first surface layer is built up predominantly by strongly correlated counterions. We argue that this a key mechanism to produce overcharging with a low electrostatic coupling, and as a more practical consequence, to account for charge inversion with monovalent aqueous salt ions.Comment: 7 pages, 3 figs (4 EPS files). To appear in Europhysics Letter

Fossil group origins - VI. Global X-ray scaling relations of fossil galaxy clusters

We present the first pointed X-ray observations of 10 candidate fossil galaxy groups and clusters. With these Suzaku observations, we determine global temperatures and bolometric X-ray luminosities of the intracluster medium (ICM) out to $r_{500}$ for six systems in our sample. The remaining four systems show signs of significant contamination from non-ICM sources. For the six objects with successfully determined $r_{500}$ properties, we measure global temperatures in the range $2.8 \leq T_{\mathrm{X}} \leq 5.3 \ \mathrm{keV}$, bolometric X-ray luminosities of $0.8 \times 10^{44} \ \leq L_{\mathrm{X,bol}} \leq 7.7\times 10^{44} \ \mathrm{erg} \ \mathrm{s}^{-1}$, and estimate masses, as derived from $T_{\mathrm{X}}$, of $M_{500} > 10^{14} \ \mathrm{M}_{\odot}$. Fossil cluster scaling relations are constructed for a sample that combines our Suzaku observed fossils with fossils in the literature. Using measurements of global X-ray luminosity, temperature, optical luminosity, and velocity dispersion, scaling relations for the fossil sample are then compared with a control sample of non-fossil systems. We find the fits of our fossil cluster scaling relations are consistent with the relations for normal groups and clusters, indicating fossil clusters have global ICM X-ray properties similar to those of comparable mass non-fossil systems.Comment: 17 pages, 7 figures, 8 tables. Accepted for publication in MNRA

Vortices on demand in multicomponent Bose-Einstein condensates

We present a simple mechanism to produce vortices at any desired spatial locations in harmonically trapped Bose-Einstein condensates (BEC) with multicomponent spin states coupled to external transverse and axial magnetic fields. The vortices appear at the spatial points where the spin-transverse field interaction vanishes and, depending on the multipolar magnetic field order, the vortices can acquire different predictable topological charges. We explicitly demonstrate our findings, both numerically and analytically, by analyzing a 2D BEC via the Gross-Pitaevskii equation for atomic systems with either two or three internal states. We further show that, by an spontaneous symmetry breaking mechanism, vortices can appear in any spin component, unless symmetry is externally broken at the outset by an axial field. We suggest that this scenario may be tested using an ultracold gas of $^{87}$Rb occupying all three $F = 1$ states in an optical trap.Comment: 11 pages, 9 figures, (Accepted in PRA