NEW TOPOLOGICAL INDEX AND PREDICTION OF PHASE-TRANSFER ENERGY FOR PROTONATED AMINES AND TETRAALKYLAMINES IONS

The applications of new topological indices A(x1)-A(x3) suggested in our laboratory for the prediction of Gibbs energy values of phase transfer (water to nitrobenzene) of amine ions are described with satisfactory results. Multiple regression analysis and neural network were employed simultaneously in this study.

ON HALL AND KIERS TOPOLOGICAL STATE AND TOTAL TOPOLOGICAL INDEX

The topological state and the total topological index, tau, have been tested systematically. Counterexamples are provided proving that the topological state method cannot determine classes of symmetrically equivalent atoms in a molecule fully correct. The

A NEW TOPOLOGICAL INDEX FOR RESEARCH ON STRUCTURE-PROPERTY RELATIONSHIPS OF ALKANES

in this Raper, based on distance matrix and branch vertex of atomes in a molecule, a new topological index (Y(x)) has been developed to be used in research on physical and chemical properties of alkanes. It is concluded that this index bears good structure selectivity and relativity when the results from index were compared with that of other ones.

A NEWLY PROPOSED MOLECULAR TOPOLOGICAL INDEX FOR THE DISCRIMINATION OF CIS/TRANS ISOMERS AND FOR THE STUDIES OF QSAR/QSPR

A new topological index, the general a(N)-index (GAI), on quantum chemistry, is described in this paper. The GAI can be applied to molecules that contain heteroatoms and multiple bonds, and performs well in distinguishing cis/trans isomers. The relationships between the GAIs and physicochemical properties of olefins and neutral phosphorus compounds were observed with satisfactory results.

THE GENERAL AN INDEX AND ITS APPLICATION .4. THE APPLICATION OF GENERAL AN INDEX TO HYDROCARBONS

The general a(N) index (GAI) was used to characterize the cis, trans isomers of hydrocarbons. The best one-variable equations were obtained with GAI for several physicochemical properties of seven pairs of olefin cis, trans isomers. The linear correlation coefficients are in the range of 0.975 to 0.997. GAI was also compared with the other five topological indices, Randic connectivity index chi, Wiener number W, Hosoya index Z, the average distance sum connectivity J proposed by Balaban and a(N) index introduced by Yang, in correlating with the octane number (MON) of heptanes and octanes.

GENERAL ALPHA-N INDEX AND ITS APPLICATION .2. THE CORRELATION BETWEEN THE GENERAL ALPHA-N INDEX AND PHYSICAL-PROPERTIES OF NEUTRAL PHOSPHORUS-COMPOUNDS

The relationship between the alpha-N index and physical properties of neutral phosphorus extractants is studied. Using the general alpha-N index which could describe extractants with minute difference in structure, the good correlation between it and various physical properties of the neutral phosphorus extractants (e.g., densities, refractive index, shift ratio of paper chromatography and IR frequencies of bond P = O) is obtained. The result indicates that general alpha-N index is a good topological index of organic compounds.

GENERAL ALPHA-N INDEX AND ITS APPLICATION .1. GENERAL ALPHA-N INDEX AND ITS APPLICATION IN THE EXTRACTION OF Y, CE, U, AND TH BY NEUTRAL PHOSPHORUS EXTRACTANCTS

The general a(N) index is established for molecules containing heteroatoms, rings, and multiple bonds. The general a(N) index is able to describe molecules with minute differences in structure and can also reveal the properties of molecules. This theory is successfully applied to the case of neutral phosphorus extractants. Both the molecular polarity and steric effect are characterized by the general a(N) index. The relationships between these properties and the distribution ratios for extracting Y, Ce, U, and Th are also shown by the general a(N) index.

Pervasive autocorrelation of the chemical index of alteration in sedimentary profiles and its palaeoenvironmental implications

The chemical index of alteration has been used widely for reconstruction of the palaeoclimate. However, the mechanisms and environmental factors controlling the chemical index of alteration of sediments are not yet fully understood. In this study, autocorrelations of the chemical index of alteration in nine sedimentary profiles, from both the land and the sea, spanning different geological times, are discussed. The sediments of these profiles have different origins (dust, fluvial or ocean sediments) and are from various climate situations and sedimentary environments. Autocorrelations of chemical index of alteration series are ubiquitously evident in all profiles. It is suggested here that autocorrelations may be caused by post-depositional changes such as persistent weathering and diagenesis. As a result, the chemical index of alteration may not reflect climatic conditions during the time of sediment deposition. This study strongly recommends the confirmation of the reliability and veracity of the chemical index of alteration before it is adopted to evaluate the weathering degree of parent rocks and to reconstruct the past climate. Significant autocorrelations in loess profiles were specifically observed, suggesting that the existing understanding of loess deposition in terms of climate conditions requires re-examination, and that previous reconstructions of rapid climate changes (for example, in centennial-millennial scales) should be treated with caution.

Controlling electric field distribution by graded spherical core-shell metamaterials

This paper investigates analytically the electric field distribution of graded spherical core-shell metamaterials, whose permittivity is given by the graded Drude model. Under the illumination of a uniform incident optical field, the obtained results show that the electrical field distribution in the shell region is controllable and the electric field peak's position inside the spherical shell can be confined in a desired position by varying the frequency of the optical field as well as the parameters of the graded dielectric profiles. It has also offered an intuitive explanation for controlling the local electric field by graded metamaterials.

Localization of the electric-field distribution in graded core-shell metamaterials

The local electric-field distribution has been investigated in a core-shell cylindrical metamaterial structure under the illumination of a uniform incident optical field. The structure consists of a homogeneous dielectric core, a shell of graded metal-dielectric metamaterial, embedded in a uniform matrix. In the quasistatic limit, the permittivity of the metamaterial is given by the graded Drude model. The local electric potentials and hence the electric fields have been derived exactly and analytically in terms of hypergeometric functions. Our results showed that the peak of the electric field inside the cylindrical shell can be confined in a desired position by varying the frequency of the optical field and the parameters of the graded profiles. Thus, by fabricating graded metamaterials, it is possible to control electric-field distribution spatially. We offer an intuitive explanation for the gradation-controlled electric-field distribution.

Dielectric response of graded spherical composites

We investigate the effective dielectric responses of graded spherical composites under an external uniform electric field by taking the dielectric function of spherical inclusion, epsilon(i) = cr(k) e(beta r), where r is the inner distance of a point inside the particle from the centre of the spherical particle in the coordination. In the dilute limit, our exact result is used to test the validity of differential effective dipole approximation (DEDA) for estimating the effective response of graded spherical composites and it is shown that the DEDA is in excellent agreement with the exact result.

Dielectric response of graded composites having general power-law-graded cylindrical inclusions

The dielectric response of graded composites having general power-law-graded cylindrical inclusions under a uniform applied electric field is investigated. The dielectric profile of the cylindrical inclusions is modeled by the equation epsilon(i)(r)=c(b+r)(k) (where r is the radius of the cylindrical inclusions and c, b and k are parameters). Analytical solutions for the local electrical potentials are derived in terms of hypergeometric functions and the effective dielectric response of the graded composites is predicted in the dilute limit. Moreover, for a simple power-law dielectric profile epsilon(i)(r) = cr(k) and a linear dielectric profile epsilon(i)(r) = c(b + r), analytical expressions of the electrical potentials and the effective dielectric response are derived exactly from our results by taking the limits b -> 0 and k -> 1, respectively. For a higher concentration of inclusions, the effective dielectric response is estimated by an effective-medium approximation. In addition, we have discussed the effective response of graded cylindrical composites with a more complex dielectric profile of inclusion, epsilon(i)(r)=c(b+r)(k)e(beta r). (c) 2005 American Institute of Physics.

Effective dielectric responses of graded composites of the particles with a general power-law gradation profile

The effective dielectric response of graded spherical composites having general power-law gradient inclusions is investigated under a uniform applied electric field, where the dielectric gradation profile of the spherical inclusions is modeled by the equation epsilon(i) (r) = c(b+r)(k). Analytical solutions of the local electrical potentials are derived in terms of hyper-geometric function and the effective dielectric response of the graded composites is predicted in the dilute limit. From our result, the local potentials of graded spherical composites having both simple power-law dielectric profile epsilon(i)(r) = cr(k) and linear dielectric profile epsilon(i) (r) = c(b+r) are derived exactly by taking the limits b --> 0 and k --> 1, respectively. In the dilute limit, our exact result is used to test the validity of differential effective dipole approximation (DEDA) for estimating the effective response of graded spherical composites, and it is shown that the DEDA is in excellent agreement with exact result. (C) 2005 Elsevier B.V. All rights reserved.

Dielectric responses of graded cylindrical composites

The effective dielectric responses of linear composites with graded cylindrical particles are investigated under an external uniform electric field. As an example, with the Kummer function, we have obtained the analytical solutions of electric potentials of graded composites with a cylindrical inclusion particle of dielectric function profile epsilon(i) = cr(k)e(betar), where r is the inside distance of a point in cylindrical particle from the original point of cylindrical coordinates. In the dilute limit, the effective dielectric response is derived by means of the mean field method. For larger volume fraction, we have estimated the dielectric response of the graded composites with an effective medium approximation. Furthermore, from our results, we have discussed the effective responses of graded composites for power-law and exponential dielectric function profiles, respectively. (C) 2004 Elsevier B.V. All rights reserved.

The nonlinear effective dielectric response of graded composites

The perturbation method is developed to deal with the effective nonlinear dielectric responses of weakly nonlinear graded composites, which consist of the graded inclusion with a linear dielectric function of spatial variables of inclusion material. For Kerr-like nonlinear graded composites, as an example in two dimensions, we have used the perturbation method to solve the boundary value problems of potentials, and studied the effective responses of nonlinear graded composites, where a cylindrical inclusion with linear dielectric function and nonlinear dielectric constant is randomly embedded in a homogeneous host with linear and nonlinear dielectric constants. For the exponential function and the power-law dielectric profiles of cylindrical inclusions, in the dilute limit, we have derived the formulae of effective nonlinear responses of both graded nonlinear composites.