Search results for "Charge Density"
showing 10 items of 206 documents
Quantum Chemical Parametrization and Spectroscopic Characterization of the Frenkel Exciton Hamiltonian for a J-Aggregate Forming Perylene Bisimide Dye
2012
Quantum chemical and quantum dynamical calculations are performed for a bay-substituted perylene bisimide dye up to its hexameric aggregate. The aggregate structure is determined by employing the self-consistent charge density functional tight-binding (SCC-DFTB) approach including dispersion corrections. It is characterized by a stabilization via two chains of hydrogen bonds facilitated by amide functionalities. Focusing on the central embedded dimer, the Coulomb coupling for this J-aggregate is determined by means of the time-dependent density functional theory (TDDFT) to be -514 cm(-1). Exciton vibrational coupling is treated within the shifted oscillator model from which five strongly co…
Surface Charge Density and Electrokinetic Potential of Highly Charged Minerals: Experiments and Monte Carlo Simulations on Calcium Silicate Hydrate
2006
International audience; In this paper, we are concerned with the charging and electrokinetic behavior of colloidal particles exhibiting a high surface charge in the alkaline pH range. For such particles, a theoretical approach has been developed in the framework of the primitive model. The charging and electrokinetic behavior of the particles are determined by the use of a Monte Carlo simulation in a grand canonical ensemble and compared with those obtained through the mean field theory. One of the most common colloidal particles has been chosen to test our theoretical approach. That is calcium silicate hydrate (C−S−H) which is the main component of hydrated cement and is known for being re…
Theory of the Lamb Shift and fine structure in muonic 4He ions and the muonic 3He– 4He Isotope Shift
2018
Abstract We provide an up to date summary of the theory contributions to the 2S → 2P Lamb shift and the fine structure of the 2P state in the muonic helium ion ( μ 4 He ) + . This summary serves as the basis for the extraction of the alpha particle charge radius from the muonic helium Lamb shift measurements at the Paul Scherrer Institute, Switzerland. Individual theory contributions needed for a charge radius extraction are compared and compiled into a consistent summary. The influence of the alpha particle charge distribution on the elastic two-photon exchange is studied to take into account possible model-dependencies of the energy levels on the electric form factor of the nucleus. We al…
Asymmetric nanopore rectification for ion pumping, electrical power generation, and information processing applications
2011
Single-track, asymmetric nanopores can currently be functionalised with a spatially inhomogeneous distribution of fixed charges and a variety of pore tip shapes. Optimising the asymmetric nanopore characteristics is crucial for practical applications in nanofluidics. We have addressed here this question for three cases based on different input/output chemical and electrical signals: (i) ion pumping up a concentration gradient by means of a periodic, time-dependent bias potential, (ii) information processing with a single nanopore acting as the nanofluidic diode of a logic gate, and (iii) electrical energy harvesting using a nanopore that separates two solutions of different salt concentrati…
Current rectification by nanoparticle blocking in single cylindrical nanopores.
2014
Blocking of a charged pore by an oppositely charged nanoparticle can support rectifying properties in a cylindrical nanopore, as opposed to the usual case of a fixed asymmetry in the pore geometry and charge distribution. We present here experimental data and model calculations to confirm this fundamental effect. The nanostructure imaging and the effects of nanoparticle concentration, pore radius, and salt concentration on the electrical conductance–voltage (G–V) curves are discussed. Logic responses based on chemical and electrical inputs/outputs could also be implemented with a single pore acting as an effective nanofluidic diode. To better show the generality of the results, different ch…
Voltage-activated transport of ions through single-walled carbon nanotubes
2017
International audience; Ionic transport through single-walled carbon nanotubes (SWCNTs) is promising for many applications but remains both experimentally challenging and highly debated. Here we report ionic current measurements through microfluidic devices containing one or several SWCNTs of diameter of 1.2 to 2 nm unexpectedly showing a linear or a voltage-activated I-V dependence. Transition from an activated to a linear behavior, and stochastic fluctuations between different current levels were notably observed. For linear devices, the high conductance confirmed with different chloride salts indicates that the nanotube/water interface exhibits both a high surface charge density and flow…
Silicatein conjugation inside nanoconfined geometries through immobilized NTA–Ni(ii) chelates
2013
The chemical modification and bioconjugation processes inside confined geometries by His-tagged silicatein promote sensitive changes in the polarity and surface charge density that mainly contribute to the ionic current rectification properties of the single conical nanopores.
Linearly polarized gluons and axial charge fluctuations in the glasma
2018
We calculate of the one- and two-point correlation functions of the energy density and the divergence of the Chern-Simons current in the nonequilibrium Glasma state formed in a high-energy nuclear collision. We show that the latter depends on the difference of the total and linearly polarized gluon transverse momentum distributions. Since the divergence of the Chern-Simons current provides the source of axial charge, we infer information about the statistical properties of axial charge production at early times. We further develop a simple phenomenological model to characterize axial charge distributions in terms of distributions of the energy density.
Trapping of hydrogen and helium at dislocations in tungsten: anab initiostudy
2017
Retention of plasma gas components such as hydrogen (H) isotopes and helium (He) is one of the limiting factors in selection of plasma facing materials for future thermonuclear fusion devices. Tungsten (W) is one of the promising candidates for such materials and was chosen for the divertor armor for International Thermonuclear Experimental Reactor (ITER) and the first wall material for the design of the demonstrational fusion power plant - DEMO. For the analytical estimation of accumulation of H/He components in tungsten, it is important to understand the relevant physical mechanisms of their trapping in the material and thoroughly parameterize them numerically. Experiments involving high …
Charge radii and neutron correlations in helium halo Nuclei
2011
Within the complex-energy configuration interaction framework, we study correlations of valence neutrons to explain the behavior of charge radii in the neutron halo nuclei $^{6,8}$He. We find that the experimentally observed decrease of the charge radius between $^6$He and $^8$He is caused by a subtle interplay between three effects: dineutron correlations, a spin-orbit contribution to the charge radius, and a core swelling effect. We demonstrate that two-neutron angular correlations in the $2^+_1$ resonance of $^6$He differ markedly from the ground-state correlations in $^{6,8}$He.