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151.
Lam Quoc Anh 《Numerical Functional Analysis & Optimization》2013,34(1-2):24-42
We consider two kinds of approximate solutions and approximate solution sets to multivalued quasiequilibrium problems. Sufficient conditions for the lower semicontinuity, Hausdorff lower semicontinuity, upper semicontinuity, Hausdorff upper semicontinuity, and closedness of these approximate solution sets are established. Applications in approximate quasivariational inequalities, approximate fixed points, and approximate quasioptimization problems are provided. 相似文献
152.
The microwave spectra of the natural substance coumarin, a planar aromatic molecule with the specific scent of maibowle, a popular fruit punch served in spring and early summer, were recorded using a molecular jet Fourier transform microwave spectrometer working in the frequency range from 4.0 to 26.5 GHz. The rotational constants and centrifugal distortion constants were determined with high precision, reproducing the spectra to experimental accuracy. The spectra of all singly-substituted 13C and 18O isotopologues were observed in their natural abundances to determine the experimental heavy atom substitution rs and semi-experimental equilibrium reSE structures. The experimental bond lengths and bond angles were compared to those obtained from quantum chemical calculations and those of related molecules reported in the literature with benzene as the prototype. The alternation of the C−C bond lengths to the value of 1.39 Å found for benzene reflects the localization of π electrons in coumarin, where the benzene ring and the lactone-like chain −CH=CH−(C=O)−O− are fused. The large, negative inertial defect of coumarin is consistent with out-of-plane vibrations of the fused rings. 相似文献
153.
A new chiral aminophosphine ligand 6,6′-dimethoxy-2,2′-bis(diphenylphosphinoamino)biphenyl(DMBDPPABP) was prepared and its rhodium complex was found to be an effective catalyst for the asymmetric hydrogenation of amidoacrylic acid and its dervatives.The effects of solvent and reaction temperature on enantioselectivity were also studied. 相似文献
154.
Despite its capability of high spatial resolution, simulation of turbulent flows with traditional Lagrangian (front tracking) scheme is often discouraged by numerical instability caused by clustering of marker nodes and topological changes of fronts. Contour advection surgery (CAS), being a robust front tracking scheme, can limit the growth of front complexity during simulation without jeopardizing accuracy or efficiency. This allows it to open up an advantage over traditional front-tracking schemes. It has already been demonstrated that CAS, with incorporation of the reaction sheet model, can accurately simulate the propagation and advection of a turbulent premixed V-shaped flame. In this study, it is further tested with 10 values of vortex circulation. A range of upstream turbulence levels of 1.8–19.8% was obtained. Results indicate that upstream turbulence increase the average flame length, flame zone area and the overall burning rate. Flame surface density Σ was also estimated. Maximum values of Σ obtained lie in the range 0.1–1.4 mm−1. Skewness towards the burnt region was observed in all profiles of Σ. Similar to results from laboratory experiments, it was found that Σ values decreases with upstream turbulence. From this study, the ability of CAS to cope with intense turbulence is demonstrated and a better quantitative understanding on the scheme has also been acquired. 相似文献
155.
Multi‐Species Multi‐Channel (MSMC): An Ab Initio‐based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems 下载免费PDF全文
Multi‐Species Multi‐Channel (MSMC) is an ab initio parallel program to calculate thermodynamic quantities (e.g., , , , and , time‐dependent species profiles, and rate coefficients as functions of temperature and pressure for complex chemical reaction systems, which consist of multiple stable species and multiple reaction channels interconnecting them. Thermodynamic properties of the species involved are calculated using statistical mechanics with molecular information from electronic structure calculations. Temperature‐ and pressure‐dependent behaviors are rigorously characterized within the eigenpair master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) framework. Corrections, e.g., for hindered internal rotation and tunneling treatment, are included. With the implementation of an ultra‐high precision package and rigorous matrix setup, MSMC is able to correctly mimic real behaviors of different types of chemical systems. Different eigenpair‐based approaches to extract phenomenological/macroscopic rate coefficients are implemented for different applications. Moreover, a friendly and platform‐independent graphical‐user‐interface (GUI) is provided to facilitate the use of MSMC and the pre‐/postcalculation data visualization/analysis on the fly. The program can be freely downloaded at https://sites.google.com/site/msmccode/ . 相似文献
156.
This paper presents a summary of the experimental measurements of crack closure on 2024-T3 and 6061-T6 Aluminium based on the contact stress intensity factor approach. Correlations between experimentally measured values of Kc, the mean stress level and a range of load interaction effects will be presented. 相似文献
157.
Dr. Andrea Previtali Dr. Wei He Dr. Alessandra Forni Dr. Daniele Malpicci Dr. Elena Lucenti Dr. Daniele Marinotto Prof. Lucia Carlucci Prof. Pierluigi Mercandelli Dr. Marco Aldo Ortenzi Prof. Giancarlo Terraneo Dr. Chiara Botta Prof. Ryan Tsz Kin Kwok Dr. Jacky Wing Yip Lam Prof. Ben Zhong Tang Prof. Elena Cariati 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(67):16690-16700
Organic materials with multiple emissions tunable by external stimuli represent a great challenge. TTPyr, crystallizing in different polymorphs, shows a very rich photophyisics comprising excitation-dependent fluorescence and phosphorescence at ambient conditions, and mechanochromic and thermochromic behavior. Transformation among the different species has been followed by thermal and X-ray diffraction analyses and the emissive features interpreted through structural results and DFT/TDDFT calculations. Particularly intriguing is the polymorph TTPyr(HT), serendipitously obtained at high temperature but stable also at room temperature, whose non-centrosymmetric structure guarantees an SHG efficiency 10 times higher than that of standard urea. Its crystal packing, where only the TT units are strongly rigidified by π-π stacking interactions while the Pyr moieties possess partial conformational freedom, is responsible for the observed dual fluorescence. The potentialities of TTPyr for bioimaging have been successfully established. 相似文献
158.
Zhao Q Lam YH Kheirabadi M Xu C Houk KN Schafmeister CE 《The Journal of organic chemistry》2012,77(10):4784-4792
Derivatives of 4-hydroxyproline with a series of hydrophobic groups in well-defined orientations have been tested as catalysts for the aldol reactions. All of the modified proline catalysts carry out the intermolecular aldol reaction in water and provide high diastereoselectivity and enantioselectivity. Modified prolines with aromatic groups syn to the carboxylic acid are better catalysts than those with small hydrophobic groups (1a is 43.5 times faster than 1f). Quantum mechanical calculations provide transition structures, TS-1a(water) and TS-1f(water), that support the hypothesis that a stabilizing hydrophobic interaction occurs with 1a. 相似文献
159.
Strachan JD Adler H Alling P Ancher C Anderson H Anderson JL Ashcroft D Barnes CW Barnes G Batha S Bell MG Bell R Bitter M Blanchard W Bretz NL Budny R Bush CE Camp R Caorlin M Cauffman S Chang Z Cheng CZ Collins J Coward G Darrow DS DeLooper J Duong H Dudek L Durst R Efthimion PC Ernst D Fisher R Fonck RJ Fredrickson E Fromm N Fu GY Furth HP Gentile C Gorelenkov N Grek B Grisham LR Hammett G Hanson GR Hawryluk RJ Heidbrink W Herrmann HW Hill KW Hosea J Hsuan H Janos A Jassby DL Jobes FC 《Physical review letters》1994,72(22):3526-3529
160.
Steady state crack propagation problems of elastic-plastic materials in Mode I, plane strain under small scale yielding conditions were investigated with the aid of the finite element method. The elastic-perfectly plastic solution shows that elastic unloading wedges subtended by the crack tip in the plastic wake region do exist and that the stress state around the crack tip is similar to the modified Prandtl fan solution. To demonstrate the effects of a vertex on the yield surface, the small strain version of a phenomenological J2, corner theory of plasticity (Christoffersen, J. and Hutchinson, J. W. J. Mech. Phys. Solids,27, 465 C 1979) with a power law stress strain relation was used to govern the strain hardening of the material. The results are compared with the conventional J2 incremental plasticity solution. To take account of Bauschinger like effects caused by the stress history near the crack tip, a simple kinematic hardening rule with a bilinear stress strain relation was also studied. The results are again compared with the smooth yield surface isotropic hardening solution for the same stress strain curve. There appears to be more potential for steady state crack growth in the conventional J2 incremental plasticity material than in the other two plasticity laws considered here if a crack opening displacement fracture criterion is used. However, a fracture criterion dependent on both stress and strain could lead to a contrary prediction. 相似文献