Classical density functional approach to depletion interaction of Lennard-Jones binary mixtures

In this article, we apply classical density functional theory to investigate the characteristics of depletion interaction in Lennard-Jones (LJ) binary fluid mixtures. First of all, in order to confirm the validity of our adopted density functional formalism, we calculate the radial distribution functions with theoretical approach and compare them with results obtained by molecular dynamics simu- lation. Then this approach is applied to the case of two colloids immersed in LJ solvent systems. We investigate the variation of depletion interaction with respect to the distance of two colloids in LJ binary systems. We find that depletion interaction may be attractive or repulsive, mostly depending on the bulk density of solvent and the temperature of binary system. For high bulk densities, the repulsive barrier of depletion force is remarkable when the total excluded volume of colloids touches each other and reaches a maximum. The height of repulsive barrier is related to the parameters of LJ potential and bulk density. Moreover, depletion force may exhibit attractive wells if the bulk density of solvent is low. The attractive well tends to appear when the surface-surface distance of colloids is half of the size of polymer and deepen with temperature lowering in a fixed bulk density. In contrast with the hard-spheres system, no oscillation of depletion potential around zero is observed.

Local Nets of Von Neumann Algebras in the Sine–Gordon Model

The Haag–Kastler net of local von Neumann algebras is constructed in the ultraviolet finite regime of the Sine–Gordon model, and its equivalence with the massive Thirring model is proved. In contrast to other authors, we do not add an auxiliary mass term, and we work completely in Lorentzian signature. The construction is based on the functional formalism for perturbative Algebraic Quantum Field Theory together with estimates originally derived within Constructive Quantum Field Theory and adapted to Lorentzian signature. The paper extends previous work by two of us.

Effect of vacancy defects on the electronic transport properties of an Ag–ZnO–Pt sandwich structure

The effect of zinc and oxygen vacancy defects on the electronic transport properties of Ag(100)–ZnO(100)–Pt(100) sandwich structures is studied using density functional theory in combination with the nonequilibrium Green’s functional formalism. Defect-free systems show clear current rectification due to voltage dependent charge localization in the system as revealed in our transmission eigenstates analysis. Regardless of the location, oxygen vacancies result in enhanced current in the system, whereas Zn vacancy defects reduce the charge transport across the junction. The current rectification becomes less pronounced in the presence of both types of vacancy defects. Our findings can be of practical importance for developing metal-insulator-metal diodes.

Effect of chemical modification on electronic transport properties of carbyne

Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.

Shannon Entropy in Confined He-Like Ions within a Density Functional Formalism

Shannon entropy in position ( S r ) and momentum ( S p ) spaces, along with their sum ( S t ) are presented for unit-normalized densities of He, Li + and Be 2 + ions, spatially confined at the center of an impenetrable spherical enclosure defined by a radius r c . Both ground, as well as some selected low-lying singly excited states, viz., 1sns (n = 2–4) 3S, 1snp (n = 2–3) 3P, 1s3d 3D, are considered within a density functional methodology that makes use of a work function-based exchange potential along with two correlation potentials (local Wigner-type parametrized functional, as well as the more involved non-linear gradient- and Laplacian-dependent Lee-Yang-Parr functional). The radial Kohn-Sham (KS) equation is solved using an optimal spatial discretization scheme via the generalized pseudospectral (GPS) method. A detailed systematic analysis of the confined system (relative to the corresponding free system) is performed for these quantities with respect to r c in tabular and graphical forms, with and without electron correlation. Due to compression, the pattern of entropy in the aforementioned states becomes characterized by various crossovers at intermediate and lower r c regions. The impact of electron correlation is more pronounced in the weaker confinement limit and appears to decay with the rise in confinement strength. The exchange-only results are quite good to provide a decent qualitative discussion. The lower bounds provided by the entropic uncertainty relation hold well in all cases. Several other new interesting features are observed.

The algebra of Wick polynomials of a scalar field on a Riemannian manifold

On a connected, oriented, smooth Riemannian manifold without boundary we consider a real scalar field whose dynamics is ruled by [Formula: see text], a second-order elliptic partial differential operator of Laplace type. Using the functional formalism and working within the framework of algebraic quantum field theory and of the principle of general local covariance, first we construct the algebra of locally covariant observables in terms of equivariant sections of a bundle of smooth, regular polynomial functionals over the affine space of the parametrices associated to [Formula: see text]. Subsequently, adapting to the case in hand a strategy first introduced by Hollands and Wald in a Lorentzian setting, we prove the existence of Wick powers of the underlying field, extending the procedure to smooth, local and polynomial functionals and discussing in the process the regularization ambiguities of such procedure. Subsequently we endow the space of Wick powers with an algebra structure, dubbed E-product, which plays in a Riemannian setting the same role of the time-ordered product for field theories on globally hyperbolic spacetimes. In particular, we prove the existence of the E-product and we discuss both its properties and the renormalization ambiguities in the underlying procedure. As the last step, we extend the whole analysis to observables admitting derivatives of the field configurations and we discuss the quantum Møller operator which is used to investigate interacting models at a perturbative level.

Determination of the Effect of Chalcogen Replacement on the Interaction Site and Transition State of the Substituted Analogues of Formaldehyde with Aldehyde Oxidase: A Density Functional Theory Approach

Aldehyde oxidase (AO) enzyme is known to oxidize aldehydes. One of the aldehydes, formaldehyde, is known to inhibit xanthine oxidase as it turns over. However, there is no reported data whether it behaves the same when it reacts with aldehyde oxidase. Similarly, the effect of chalcogen replacement on nucleophilic reaction and charge density distribution on the substituted analogs of formaldehyde and their behavior during catalysis has never been studied. Therefore, the research is intended to probe the most tractable substrate that interacts to the reductive half-reaction active site of AO. Therefore, a density functional theory of the B3LYP correlation functional formalism (DFT-B3LYP) methods was used to generate several parameters from the electronic structure calculations. Accordingly, the higher percentage (%) contribution to HOMO and energy barrier (kcal/mol) (0.099, -7.185040E+04) makes formaldehyde as the favored substrate for aldehyde oxidase, compared to thioformaldehyde (-0.245, -2.745113E+05) and selenoformaldehyde (-0.175, -1.529992E+06), respectively. In addition, the transition state structures for the active site bound to formaldehyde (ACT-FA), thioformaldehyde (ACT-THIO FA), and selenoformaldehyde (ACT-SELENO FA), respectively, were confirmed by one imaginary negative frequency (S-1) (-328.44, -430.266, and -624.854).