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31.
Satyabrata Sahoo Y.K. Ho 《Journal of Quantitative Spectroscopy & Radiative Transfer》2010,111(1):52-62
We present theoretical photoionization cross sections for He 1s2s 1S and He 1s2p 1P states in a Debye plasma environment by the complex coordinate rotation method, using a finite L2 basis set constructed from one electron Laguerre orbitals. The plasma environment is found to appreciably influence the photoionization cross sections near the ionization threshold. In this regard, the photoionization cross sections of isolated He are compared with other theoretical and experimental results. Our results are in good agreement with the previous results. A new minimum appears in the photoionization cross section curve for the metastable 1s2s 1S state. Results are given for the S- and D-wave partial photoionization for the excited 1s2p 1P state. 相似文献
32.
Bikash Sahoo 《Communications in Nonlinear Science & Numerical Simulation》2009,14(7):2982-2998
The steady Von Kármán flow and heat transfer of an electrically conducting non-Newtonian fluid is extended to the case where the disk surface admits partial slip. The fluid is subjected to an external uniform magnetic field perpendicular to the plane of the disk. The constitutive equation of the non-Newtonian fluid is modeled by that for a Reiner–Rivlin fluid. The momentum equations give rise to highly non-linear boundary value problem. Numerical solutions for the governing non-linear equations are obtained over the entire range of the physical parameters. The effects of slip, magnetic parameter and non-Newtonian fluid characteristics on the velocity and temperature fields are discussed in detail and shown graphically. Emphasis has been laid to study the effects of viscous dissipation and Joule heating on the thermal boundary layer. It is interesting to find that the non-Newtonian cross-viscous parameter has an opposite effect to that of the slip and the magnetic parameter on the velocity and the temperature fields. 相似文献
33.
A new method for exact solutions of variant types of time‐fractional Korteweg‐de Vries equations in shallow water waves 下载免费PDF全文
The current article devoted on the new method for finding the exact solutions of some time‐fractional Korteweg–de Vries (KdV) type equations appearing in shallow water waves. We employ the new method here for time‐fractional equations viz. time‐fractional KdV‐Burgers and KdV‐mKdV equations for finding the exact solutions. We use here the fractional complex transform accompanied by properties of local fractional calculus for reduction of fractional partial differential equations to ordinary differential equations. The obtained results are demonstrated by graphs for the new solutions. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
34.
In this work, we completely characterize (1) permutation binomials of the form \(x^{{{2^n -1}\over {2^t-1}}+1}+ ax \in \mathbb {F}_{2^n}[x], n = 2^st, a \in \mathbb {F}_{2^{2t}}^{*}\), and (2) permutation trinomials of the form \(x^{2^s+1}+x^{2^{s-1}+1}+\alpha x \in \mathbb {F}_{2^t}[x]\), where s, t are positive integers. The first result, which was our primary motivation, is a consequence of the second result. The second result may be of independent interest. 相似文献
35.
Effect of Temperature and Discharge Rate on Electrochemical Performance of Fiber Nickel–Cadmium Cell
Senthilkumar M. Satyavani T. V. S. L. Raman M. Venkat Sahoo P. K. Kumar A. Srinivas 《Russian Journal of Electrochemistry》2022,58(1):43-49
Russian Journal of Electrochemistry - The effect of temperature and discharge rate on the discharge capacity of nickel–cadmium (Ni?Cd) cell is investigated quantitatively. Ni–Cd... 相似文献
36.
CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y‐zeolite supported Rhn clusters 下载免费PDF全文
We report here the development of hybrid quantum mechanics/molecular mechanics (QM/MM) interface between the plane‐wave density functional theory based CPMD code and the empirical force‐field based GULP code for modeling periodic solids and surfaces. The hybrid QM/MM interface is based on the electrostatic coupling between QM and MM regions. The interface is designed for carrying out full relaxation of all the QM and MM atoms during geometry optimizations and molecular dynamics simulations, including the boundary atoms. Both Born–Oppenheimer and Car–Parrinello molecular dynamics schemes are enabled for the QM part during the QM/MM calculations. This interface has the advantage of parallelization of both the programs such that the QM and MM force evaluations can be carried out in parallel to model large systems. The interface program is first validated for total energy conservation and parallel scaling performance is benchmarked. Oxygen vacancy in α‐cristobalite is then studied in detail and the results are compared with a fully QM calculation and experimental data. Subsequently, we use our implementation to investigate the structure of rhodium cluster (Rhn; n = 2 to 6) formed from Rh(C2H4)2 complex adsorbed within a cavity of Y‐zeolite in a reducible atmosphere of H2 gas. © 2016 Wiley Periodicals, Inc. 相似文献
37.
Dr. Thangavel Vijayakanth Supriya Sahoo Premkumar Kothavade Vijay Bhan Sharma Prof. Dr. Dinesh Kabra Dr. Jan K. Zaręba Dr. Kadhiravan Shanmuganathan Prof. Dr. Ramamoorthy Boomishankar 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2023,135(3):e202214984
Hybrid materials possessing piezo- and ferroelectric properties emerge as excellent alternatives to conventional piezoceramics due to their merits of facile synthesis, lightweight nature, ease of fabrication and mechanical flexibility. Inspired by the structural stability of aminophosphonium compounds, here we report the first A3BX6 type cyanometallate [Ph2(iPrNH)2P]3[Fe(CN)6] ( 1 ), which shows a ferroelectric saturation polarization (Ps) of 3.71 μC cm−2. Compound 1 exhibits a high electrostrictive coefficient (Q33) of 0.73 m4 C−2, far exceeding those of piezoceramics (0.034–0.096 m4 C−2). Piezoresponse force microscopy (PFM) analysis demonstrates the polarization switching and domain structure of 1 further confirming its ferroelectric nature. Furthermore, thermoplastic polyurethane (TPU) polymer composite films of 1 were prepared and employed as piezoelectric nanogenerators. Notably, the 15 wt % 1 -TPU device gave a maximum output voltage of 13.57 V and a power density of 6.03 μW cm−2. 相似文献
38.
An alkalophilic hyperproducer of alkaline protease, Bacillus sp. NG312, was isolated, and the enzyme showed maximum activity at pH 11.0 and 60°C. The temperature optimum was increased
by 10°C in presence of Ca2+. The crudeenzyme was found to have half-life of 11 d at 37°C and maximum stability at pH 9.0–10.0. It also exhibited very
good stability in presence of detergent components and some locally available commericial detergent powders. 相似文献
39.
The excited state intramolecular proton transfer (ESIPT) processes in 3‐methylsalicyclic acid (3‐MeSA) and 3‐methoxysalicyclic acid (3‐MeOSA) have been investigated in cyclohexane medium by emission spectroscopic techniques. The ESIPT process was characterized in 3‐MeSA from the large Stokes fluorescent band (455 nm), but it was suppressed by 3‐MeOSA in cyclohexane. The ESIPT process was found to be accelerated both in 3‐MeSA and 3‐MeOSA in the presence of a hydrogen bond accepting agent, triethylamine (TEA). Further, theoretical calculations were carried out at the ground and excited states to complement the experimental evidences. 相似文献
40.
Amal Halder Sandip K. Nayak Subrata Chattopadhyay Sumanta Bhattacharya 《Journal of solution chemistry》2012,41(2):223-240
The present article reports the host-guest complexation of a calix[4]arene derivative, namely 4-iso-propyl-calix[4]arene (1), with fullerenes (both C60 and C70) in toluene and benzonitrile solutions. It is observed that the charge-transfer (CT) absorption bands are located in the
ground state for the C60 and C70 complexes of 1. By utilizing the CT absorption bands, various important physicochemical parameters like the oscillator strength, resonance
energy, transition dipole moment, electronic coupling element and solvent reorganization energies have been estimated for
the C60-1 and C70-1 complexes. The CT transition energy is very helpful for determining the vertical ionization potential of 1 in solution. Jobs method of continuous variation was used to establish 1:1 stoichiometry for the fullerene complexes of 1. The most fascinating feature of the present study is that 1 binds C70 preferentially compared to C60 as obtained from binding constant (K) data. The effect of solvent on the complexation of fullerenes (C60 and C70) with 1 is clearly observed from the trend in the K values: in toluene and whereas in benzonitrile, and . Molecular mechanics force field (MMMF) calculations reveal fascinating features regarding the binding pattern of fullerenes
towards 1 in vacuo in terms of enthalpy of formation. MMMF calculations establish that during C70-1 complexation, C70 is directed in an end-on manner rather than the traditional side-on pattern. 相似文献