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961.
Kati Finzel 《International journal of quantum chemistry》2014,114(9):568-576
The electronic stress tensor is not uniquely defined. Possible bonding indicators originating from the quantum stress tensor may inherit this ambiguity. Based on a general formula of the stress tensor this ambiguity can be described by an external parameter λ for indicators derived from the scaled trace of the stress tensor (whereby the scaling function is proportional to the Thomas–Fermi kinetic energy density). The influence of λ is analyzed and the consequences for the representation of chemical bonding are discussed in detail. It is found that the scaled trace of the stress tensor may serve as suitable bonding indicator over a wide range of λ values, excluding the value range between ?0.15 and ?0.48. Focusing on the eigenvalues of the stress tensor, it is found that the sign of the eigenvalues heavily depends on the chosen representation of the stress tensor. Therefore, chemical bonding analyses which are based on the interpretation of the eigenvalue sign (e.g., the spindle structure) are strongly dependent on the chosen form of the stress tensor. © 2014 Wiley Periodicals, Inc. 相似文献
962.
A. J. B. Ward F. Gerrish 《International Journal of Mathematical Education in Science & Technology》2013,44(3):425-429
W. E. Roth gave necessary and sufficient conditions for the existence of solution(s) of certain types of linear matrix equations. Proofs were based on invariant factors and were long and complicated. Other shorter but non-constructive proofs have since been provided by later authors. We present here very brief constructive proofs based on the simplest of mathematical techniques, namely row- and column-reduction of a matrix. 相似文献
963.
We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback–Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios. 相似文献
964.
The steady laminar boundary layer flow and heat transfer past a stretching sheet arre considered. Upper‐convected Maxwell (UCM) fluid is treated as a rheological model. The resulting nonlinear differential system is solved by homotopy analysis method (HAM). The influence of melting parameter (M), Prandtl number (Pr), Deborah number (β) and stretching ratio (A = a/c) on the velocity and temperature profiles is thoroughly examined. It is noticed that fields are effected appreciably with the variation of parameters. Furthermore, it is seen that the local Nusselt number is a decreasing function of melting parameter. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
965.
Meena Kumari Upendra Kumar Singh Abbul Bashar Khan Maqsood Ahmad Malik 《Journal of Dispersion Science and Technology》2018,39(10):1462-1468
The effect of bovine serum albumin on the surface properties of IL-type gemini surfactant ([C10-4-C10im]Br2), have been investigated by surface tension method. The critical micelle concentration (CMC) as a function of BSA concentrations at various temperatures was investigated. The CMC of [C10-4-C10im]Br2 increases with increasing the concentration of BSA as well as the temperature of the system. The interfacial parameters viz; maximum surface excess concentration (Γmax), the minimum area per molecule (Amin), and surface pressure at CMC (Πcmc) were calculated. In addition, thermodynamic parameters of adsorption and micellization were evaluated by using surface tension data. The results indicated that the binding of [C10-4-C10im]Br2 to BSA is spontaneous and exothermic in nature. The process is entropy driven and hydrophobic interactions are the major driving forces. 相似文献
966.
967.
Yong-Dong Li Hao Zhao Nan Zhang 《International Journal of Solids and Structures》2013,50(22-23):3610-3617
The purpose of the present work is to study the mixed mode fracture of a piezoelectric–piezomagnetic composite with two un-coaxial cracks parallel to the interface and each in a layer. Methods of generalized dislocation simulation, Green’s function, Cauchy singular integral equation and Lobatto–Chebyshev collocation are combined together to get the numerical results of mechanical strain energy release rate (MSERR). Three kinds of effects are revealed by parametric studies, i.e., the free-surface effect, the shielding effect and the interference effect, and they are used to interpret the characteristics of COD and MSERR curves. In addition, the effects of shear loading, magnetic loading and electric loading on MSERR are also disclosed, respectively, by varying the corresponding loading factor. 相似文献
968.
P. Lakshmi Praveen 《Liquid crystals》2013,40(6):872-882
The substituent- and solvent-induced shifts in UV-visible absorption bands of naphthyl-ester nematic liquid crystals, viz., 4-octylphenyl-6-octyloxy-2-naphthoate (NAPHE1) and 6-octyloxy-2-naphthylyl-4-octyloxybenzoate (NAPHE2), have been investigated using the DFT, CNDO/S and INDO/S methods. A correlation has been made between molecular charge distribution and phase stability based on Mulliken, Loewdin, AM1, PM3, MNDO, CNDO/S and INDO/S methods. The observed π→π* and n→π* electronic transitions have been reported. The substituent- and solvent-induced shifts in absorption bands, transition energies and energy gaps have been discussed. The photosensitivity of the molecules has been analysed based on these shifts. It has been observed that the substituent has a dominant role on both absorption maxima and energy band gap, whereas the solvent has a dominant role only on absorption maxima, and no effect has been observed on the energy gap. These shifts may provide beneficial consequences in determining the end use of compounds. 相似文献
969.
Andrey Kuzmin 《Liquid crystals》2013,40(7):1024-1027
The electrical conductivity of dodecylbenzenesulphonate (DoBS) ionic lyotropic liquid crystal of the systems: LiDoBS (dodecylbenzenesulphonic acid lithium salt)/water, NaDoBS (dodecylbenzenesulphonic acid sodium salt)/water, and KDoBS (dodecylbenzenesulphonic acid potassium salt)/water were investigated by impedance spectroscopy in the frequency range from 0.5 Hz to 0.5 MHz. The electrical conductivity of lyotropic LiDoBS was higher than that of isotropic phase. The electrical conductivity isotropic KDoBS and NaDoBS was higher than the conductivity of lyotropic ones. The temperature dependence of electrical conductivity was investigated in the systems LiDoBS/water and KDoBS/water for different phases. The activation energy of electrical conductivity is lowest for the normal hexagonal phase LiDoBS/water. Such systems based on anionic surfactants are of interest as the electrolyte for the supercapacitors. 相似文献
970.
Lars Rummel Jan M. Schümann Prof. Dr. Peter R. Schreiner 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(55):13699-13702
We present a computational analysis of hexaphenylethane derivatives with heavier tetrels comprising the central bond. In stark contrast to parent hexaphenylethane, the heavier tetrel derivatives can readily be prepared. In order to determine the origin of their apparent thermodynamic stability against dissociation as compared to the carbon case, we employed local energy decomposition analysis (LED) and symmetry-adapted perturbation theory (SAPT) at the DLPNO-CCSD(T)/def2-TZVP and sSAPT0/def2-TZVP levels of theory. We identified London dispersion (LD) interactions as the decisive factor for the molecular stability of heavier tetrel derivatives. This stability is made possible owing to the longer (than C−C) central bonds that move the phenyl groups out of the heavily repulsive regime so they can optimally benefit from LD interactions. 相似文献