Search results for "Charge density"
showing 10 items of 206 documents
A New Monte Carlo Method for the Titration of Molecules and Minerals
2007
The charge state of molecules and solid/liquid interfaces is of paramount importance in the understanding of the reactivity and the physico-chemical properties of many systems. In this work, we porpose a new Monte Carlo method in the grand canonical ensemble using the primitive model, which allows us to simulate the titration behavior of macromolecules or solids at constant pH. The method is applied to the charging process of colloidal silica particles dispersed in a sodium salt solution for various concentrations and calcium silicate hydrate nano-particles in a calcium hydroxide solution. An excellent agreement is found between the experimental and simulated results.
Topological susceptibility and η′ meson mass from Nf=2 lattice QCD at the physical point
2019
In this paper we explore the computation of topological susceptibility and ${\ensuremath{\eta}}^{\ensuremath{'}}$ meson mass in ${N}_{f}=2$ flavor QCD using lattice techniques with a physical value of the pion mass as well as larger pion mass values. We observe that the physical point can be reached without a significant increase in the statistical noise. The mass of the ${\ensuremath{\eta}}^{\ensuremath{'}}$ meson can be obtained from both fermionic two point functions and topological charge density correlation functions, giving compatible results. With the pion mass dependence of the ${\ensuremath{\eta}}^{\ensuremath{'}}$ mass being flat we arrive at ${M}_{{\ensuremath{\eta}}^{\ensuremath…
Magnetic breakdown and charge density wave formation: a quantum oscillation study of the rare-earth tritellurides
2020
The rare-earth tritellurides ($R$Te$_3$, where $R$ = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y) form a charge density wave state consisting of a single unidirectional charge density wave for lighter $R$, with a second unidirectional charge density wave, perpendicular and in addition to the first, also present at low temperatures for heavier $R$. We present a quantum oscillation study in magnetic fields up to 65T that compares the single charge density wave state with the double charge density wave state both above and below the magnetic breakdown field of the second charge density wave. In the double charge density wave state it is observed that there remain several small, light pockets…
Light-Front Interpretation of Proton Generalized Polarizabilities
2009
We extend the recently developed formalism to extract light-front quark charge densities from nucleon form factor data to the deformations of these quark charge densities when applying an external electric field. We show that the resulting induced polarizations can be extracted from proton generalized polarizabilities. The available data for the generalized electric polarizabilitiy of the proton yield a pronounced structure in its induced polarization at large transverse distances, which will be pinned down by forthcoming high precision virtual Compton scattering experiments.
Empirical transverse charge densities in the nucleon-to-P11(1440) transition
2009
Abstract Using recent experimental data, we analyze the electromagnetic transition from the nucleon to the P 11 ( 1440 ) resonance. From the resulting empirical transition form factors, we map out the quark transverse charge densities which induce the N → P 11 ( 1440 ) transition. It is found that the transition from the proton to its first radially excited state is dominated by up quarks in a central region of around 0.5 fm and by down quarks in an outer band which extends up to about 1 fm.
Size dependent surface charging of nanoparticles
2008
International audience; Experimental interest in the possible curvature dependence of particle charging in electrolyte solutions is subjected to theoretical analysis. The corrected Debye−Hückel theory of surface complexation (CDH-SC) and Monte Carlo (MC) simulation are applied to investigate the dependence of surface charging of metal oxide nanoparticles on their size. Surface charge density versus pH curves for spherical metal oxide nanoparticles in the size range of 1−100 nm are calculated at various concentrations of a background electrolyte. The surface charge density of a nanoparticle is found to be highly size-dependent. As the particle diameter drops to below 10 nm there is considera…
Correlation between the Ionicity Character and the Charge Density in Semiconductors
1994
Using the electronic charge densities obtained by the empirical pseudopotential method for tetrahedrally bonded semiconductors, an ionicity scale is established that is in good agreement with the Phillips ionicity scale.
Interface charge density matching as driving force for new mesostructured oxovanadium phosphates with hexagonal structure, [CTA]xVOPO4·zH2O
1999
Hexagonal mesostructured mixed-valence oxovanadium phosphates [CTA]xVOPO4·zH2O, in short ICMUV-2, have been synthesized through a S+I- cooperative mechanism using cationic surfactant (cetyltrimethylammonium, CTAB) rodlike micelles as a template. On the lines of the hypothesis that the driving force leading to the formation of mesostructured solids is the charge density matching at the interface between the supramolecular−organic and supramolecular−inorganic moieties, the self-assembling process between CTA+ micelles and VOPO4q- planar anions can be thought of as consequence of the adequate adjustment of the metal mean oxidation state. X-ray powder diffraction and TEM techniques show that th…
Valence Topological Charge-Transfer Indices for Reflecting Polarity: Correction for Heteromolecules
2005
Valence topological charge-transfer (CT) indices are applied to the calculation of dipole moments mu. The mu calculated by algebraic and vector semisums of the CT indices are defined. The model is generalized for molecules with heteroatoms and corrected for sp(3)-heteromolecules. The ability of the indices for the description of the molecular charge distribution is established by comparing them with mu of the valence-isoelectronic series of cyclopentadiene, benzene and styrene. Two CT indices, mu(vec) (vector semisum of vertex-pair mu) and mu(vec)V (valence mu(vec)) are proposed. The mu(vec) behaviour is intermediate between mu(vec) and mu(experiment). The correction is produced in the corr…
Improvement of charge-transfer indices for multifunctional amino acids: Application to lysozyme
2008
Valence topological Charge-Transfer (CT) indices are applied to the calculation of pH at the isoelectric point (pI). The model is generalized for molecules with heteroatoms. The ability of the indices for the description of molecular charge distribution is established by comparing them with the pI of 21 amino acids. Linear correlation models are obtained. The CT indices improve multivariable regression equations for pI. The variance decreases by 95%. No superimposition of the corresponding G(k)-J(k) and G(k)(V)-J(k)(V) pairs is observed in most fits, which diminishes the risk of collinearity. The inclusion of heteroatoms in pi-electron system is beneficial for the description of pI, the bec…