A comment on the consistency of truncated nonlinear integral equation based theories of freezing

We report the results of two studies of aspects of the consistency of truncated nonlinear integral equation based theories of freezing: (i) We show that the self-consistent solutions to these nonlinear equations are unfortunately sensitive to the level of truncation. For the hard sphere system, if the Wertheim–Thiele representation of the pair direct correlation function is used, the inclusion of part but not all of the triplet direct correlation function contribution, as has been common, worsens the predictions considerably. We also show that the convergence of the solutions found, with respect to number of reciprocal lattice vectors kept in the Fourier expansion of the crystal singlet density, is slow. These conclusions imply great sensitivity to the quality of the pair direct correlation function employed in the theory. (ii) We show the direct correlation function based and the pair correlation function based theories of freezing can be cast into a form which requires solution of isomorphous nonlinear integral equations. However, in the pair correlation function theory the usual neglect of the influence of inhomogeneity of the density distribution on the pair correlation function is shown to be inconsistent to the lowest order in the change of density on freezing, and to lead to erroneous predictions. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.

A comment on the consistency of truncated nonlinear integral equation based theories of freezing

We report the results of two studies of aspects of the consistency of truncated nonlinear integral equation based theories of freezing: (i) We show that the self-consistent solutions to these nonlinear equations are unfortunately sensitive to the level of truncation. For the hard sphere system, if the Wertheim–Thiele representation of the pair direct correlation function is used, the inclusion of part but not all of the triplet direct correlation function contribution, as has been common, worsens the predictions considerably. We also show that the convergence of the solutions found, with respect to number of reciprocal lattice vectors kept in the Fourier expansion of the crystal singlet density, is slow. These conclusions imply great sensitivity to the quality of the pair direct correlation function employed in the theory. (ii) We show the direct correlation function based and the pair correlation function based theories of freezing can be cast into a form which requires solution of isomorphous nonlinear integral equations. However, in the pair correlation function theory the usual neglect of the influence of inhomogeneity of the density distribution on the pair correlation function is shown to be inconsistent to the lowest order in the change of density on freezing, and to lead to erroneous predictions. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.

Exact controllability of generalized Hammerstein type equation

In this article, we study the exact controllability of an abstract model described by the controlled generalized Hammerstein type integral equation $$ x(t) = int_0^t h(t,s)u(s)ds+ int_0^t k(t,s,x)f(s,x(s))ds, quad 0 leq t leq T less than infty, $$ where, the state $x(t)$ lies in a Hilbert space $H$ and control $u(t)$ lies another Hilbert space $V$ for each time $t in I=[0,T]$, $T$ greater than 0. We establish the controllability result under suitable assumptions on $h, k$ and $f$ using the monotone operator theory.

Spontaneous generation of optical activity in urea inclusion compounds vis-a-vis current theories

A novel test of recent theories of the origin of optical activity has been designed based on the inclusion of certain alkyl 2-methylhexanoates into urea channels.

Increasing ionic conductivity and mechanical strength of a plastic electrolyte by inclusion of a polymer

in this contribution we present a soft matter solid electrolyte which was obtained by inclusion of a polymer (polyacrylonitrile, PAN) in LiClO4/LiTFSI-succinonitrile (SN), a semi-solid organic plastic electrolyte. Addition of the polymer resulted in considerable enhancement in ionic conductivity as well as mechanical strength of LiX-SN (X=ClO4, TFSI) plastic electrolyte. Ionic conductivity of 92.5%-[1 M LiClO4-SN]:7.5%-PAN (PAN amount as per SN weight) composite at 25 degrees C recorded a remarkably high value of 7 x 10(-3) Omega(-1) cm(-1), higher by few tens of order in magnitude compared to 1 M LiClO4-SN. Composite conductivity at sub-ambient temperature is also quite high. At -20 degrees C, the ionic conductivity of (100 -x)%-[1 M LiClO4-SN]:x%-PAN composites are in the range 3 x 10(-5)-4.5 x 10(-4) Omega(-1) cm(-1), approximately one to two orders of magnitude higher with respect to 1 M LiClO4-SN electrolyte conductivity. Addition of PAN resulted in an increase of the Young's modulus (Y) from Y -> 0 for LiClO4-SN to a maximum of 0.4MPa for the composites. Microstructural studies based on X-ray diffraction, differential scanning calorimetry and Fourier transform infrared spectroscopy suggest that enhancement in composite ionic conductivity is a combined effect of decrease in crystallinity and enhanced trans conformer concentration. (c) 2008 Elsevier Ltd. All rights reserved.

Universal crack closure integral for SIF estimation

Numerical analysis of cracked structures often involves numerical estimation of stress intensity factors (SIFs) at a crack tip/front. A newly developed formulation called universal crack closure integral (UCCI) for the evaluation of potential energy release rates (PERRs) and the corresponding SIFs is presented in this paper. Unlike the existing element dedicated forms of crack closure integrals (MCCI, VCCI) with application limited to finite element analysis, this new numerical SIF/PERR estimation technique is independent of the basic stress analysis procedure, making it universally applicable. The second merit of this procedure is that it avoids the generally error-producing zones close to the crack tip/front singularity. The UCCI procedure, based on Irwin's original CCI, is formulated and explored using a simple 2D problem of a straight crack in an infinite sheet. It is then applied to some three-dimensional crack geometries with the stresses and displacements obtained from a boundary element program.

Integral Formulation of the Problem of Current Distribution in Compulsator Wires of Electromagnetic Launchers and Railguns

Compulsators are power sources of choice for use in electromagnetic launchers and railguns. These devices hold the promise of reducing unit costs of payload to orbit. In an earlier work, the author had calculated the current distribution in compulsator wires by considering the wire to be split into a finite number of separate wires. The present work develops an integral formulation of the problem of current distribution in compulsator wires which leads to an integrodifferential equation. Analytical solutions, including those for the integration constants, are obtained in closed form. The analytical solutions present a much clearer picture of the effect of various input parameters on the cross-sectional current distribution and point to ways in which the desired current density distribution can be achieved. Results are graphically presented and discussed, with particular reference to a 50-kJ compulsator in Bangalore. Finite-element analysis supports the results.

Solution of a System of Generalized Abel Integral Equations Using Fractional Calculus

A method is presented for obtaining useful closed form solution of a system of generalized Abel integral equations by using the ideas of fractional integral operators and their applications. This system appears in solving certain mixed boundary value problems arising in the classical theory of elasticity.

Approximate Controllability Of Semilinear Systems Using Integral Contractors

In this article, a non-autonomous (time-varying) semilinear system is considered and its approximate controllability is investigated. The notion of 'bounded integral contractor', introduced by Altman, has been exploited to obtain sufficient conditions for approximate controllability. This condition is weaker than Lipschitz condition. The main theorems of Naito [11, 12] are obtained as corollaries of our main results. An example is also given to show how our results weaken the conditions assumed by Sukavanam[17].

Certain Aspects Related To Computation By Modified Crack Closure Integral(MCCI)

This paper presents the proper computational approach for the estimation of strain energy release rates by modified crack closure integral (MCCI). In particular, in the estimation of consistent nodal force vectors used in the MCCI expressions for quarter-point singular elements (wherein all the nodal force vectors participate in computation of strain energy release rates by MCCI). The numerical example of a centre crack tension specimen under uniform loading is presented to illustrate the approach.

Solution of singular integral equations with logarithmic and Cauchy kernels

A direct method of solution is presented for singular integral equations of the first kind, involving the combination of a logarithmic and a Cauchy type singularity. Two typical cages are considered, in one of which the range of integration is a Single finite interval and, in the other, the range of integration is a union of disjoint finite intervals. More such general equations associated with a finite number (greater than two) of finite, disjoint, intervals can also be handled by the technique employed here.

The effects of cholesterol inclusion on the vesicular membranes of cationic lipids

Small unilamellar vesicles formed from four cationic lipids in the absence and the presence of varying amounts of cholesterol were studied using fluorescence polarization and H-1-NMR techniques. The fluorescence polarization data clearly indicate that the packing order in the cationic lipid bilayers are affected by inclusion of cholesterol. importantly, this effect exists also with a cationic lipid that is devoid of any formal linkage region where the interaction of the lipid with cholesterol through hydrogen bonding is not feasible. The interactions of cholesterol with different types of cationic lipids in excess water have also been examined in multilamellar dispersions using proton magnetic resonance spectroscopy. In all the cases, the methylene proton linewidths in the NMR spectra respond to the addition of cholesterol to vesicles. Hydrophobic association of the lipid and cholesterol imposes restriction on the chain (CH2)(n) motions, leaving the terminal CH3 groups relatively mobile. On the basis of energy-minimized structural models, a rationale of the cholesterol-cationic lipid assembly has also been presented.

On the eigenvalues and eigenfunctions of some integral operators

Some properties of the eigenvalues of the integral operator Kgt defined as Kτf(x) = ∫0τK(x − y) f (y) dy were studied by [1.], 554–566), with some assumptions on the kernel K(x). In this paper the eigenfunctions of the operator Kτ are shown to be continuous functions of τ under certain circumstances. Also, the results of Vittal Rao and the continuity of eigenfunctions are shown to hold for a larger class of kernels.

Approximate solutions of Fredholm integral equations of the second kind

This note is concerned with the problem of determining approximate solutions of Fredholm integral equations of the second kind. Approximating the solution of a given integral equation by means of a polynomial, an over-determined system of linear algebraic equations is obtained involving the unknown coefficients, which is finally solved by using the least-squares method. Several examples are examined in detail. (c) 2009 Elsevier Inc. All rights reserved.

Structure-reactivity correlation in inclusion complexes: deoxycholic acid di-tert-butyl thioketone

Ultraviolet irradiation of crystalline molecular inclusion complexes of deoxycholic acid with di-tert-butyl thioketone results in no reaction. The structure of the above complex has been determined via X-ray diffraction. The absence of expected photoreactions. namely, photoreduction and photooxidation, is rationalized on the basis of the X-ray structure analysis of the complex.