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141.
József Tamás Svidró Attila Diószegi Judit Tóth 《Journal of Thermal Analysis and Calorimetry》2014,115(1):331-338
The process of casting in sand moulds is used for a large volume of castings manufactured in the world. Internal channels and complex geometries of these products are formed by the placement of cores within the mould cavity. Resin-bound sand mixtures are essential ingredients in engine component manufacturing. In this study, a state-of-the-art application of Fourier thermal analysis in foundry technologies is presented. Investigation of decomposition phenomena of resin-bound moulding materials during casting production is a brand new area to use the potential of thermal sciences. Temperature measurements in test samples of standard types of moulding mixtures were performed. The registered cooling curves were processed by a numerical iteration algorithm to determine the amount of heat absorbed during degradation of the moulding material. Thermogravimetric analysis (TG) and differential thermal analysis (DTA) of sand mixtures were carried out to compare the results of the Fourier thermal analysis with TG and DTA curves. 相似文献
142.
Jonathan Tennyson Peter F. Bernath Linda R. Brown Alain Campargue Michel R. Carleer Attila G. Császár Robert R. Gamache Joseph T. Hodges Alain Jenouvrier Olga V. Naumenko Oleg L. Polyansky Laurence S. Rothman Robert A. Toth Ann Carine Vandaele Nikolai F. Zobov Ludovic Daumont Alexander Z. Fazliev Tibor Furtenbacher Iouli E. Gordon Semen N. Mikhailenko Sergei V. Shirin 《Journal of Quantitative Spectroscopy & Radiative Transfer》2009,110(9-10):573-596
143.
Bomble YJ Vázquez J Kállay M Michauk C Szalay PG Császár AG Gauss J Stanton JF 《The Journal of chemical physics》2006,125(6):64108
The recently developed high-accuracy extrapolated ab initio thermochemistry method for theoretical thermochemistry, which is intimately related to other high-precision protocols such as the Weizmann-3 and focal-point approaches, is revisited. Some minor improvements in theoretical rigor are introduced which do not lead to any significant additional computational overhead, but are shown to have a negligible overall effect on the accuracy. In addition, the method is extended to completely treat electron correlation effects up to pentuple excitations. The use of an approximate treatment of quadruple and pentuple excitations is suggested; the former as a pragmatic approximation for standard cases and the latter when extremely high accuracy is required. For a test suite of molecules that have rather precisely known enthalpies of formation {as taken from the active thermochemical tables of Ruscic and co-workers [Lecture Notes in Computer Science, edited by M. Parashar (Springer, Berlin, 2002), Vol. 2536, pp. 25-38; J. Phys. Chem. A 108, 9979 (2004)]}, the largest deviations between theory and experiment are 0.52, -0.70, and 0.51 kJ mol(-1) for the latter three methods, respectively. Some perspective is provided on this level of accuracy, and sources of remaining systematic deficiencies in the approaches are discussed. 相似文献
144.
A number of subtle and confusing issues are addressed concerning large amplitude motion (LAM) coordinates (chi) for internal molecular motions, using the methyl rotation in acetaldehyde (CH(3)CHO) as a model problem. If the LAM coordinate is chosen to be one of the H-C-C-O dihedral angles rho(1), rho(2), or rho(3), it lacks the required 2pi3 periodicity, and its use is thus undesirable. An excellent local internal coordinate for this model problem is tau(3)=13(rho(1)+rho(2)+rho(3)-2pi). A similarly good but nonlocal coordinate for the adiabatic approximation of internal rotation is provided by the intrinsic reaction coordinate s. Comparison of the mass-independent V(0)(tau(3)) and the mass-dependent V(0)(s) internal rotation curves shows that the two are virtually identical for the parent isotopolog of acetaldehyde. A unified internal coordinate projection scheme for determining complementary vibrational frequencies and subsequently V(ZPVE)(chi) along a path for LAM has been formulated, where V(ZPVE)(chi) is the zero-point vibrational energy correction to the internal rotation curve. In addition to its simplicity, the projection scheme developed for a distinguished reaction path generated by constrained optimizations is appealing because the vibrational frequencies along the LAM path are invariant to chemically meaningful choices of the internal coordinates for the complementary modes. 相似文献
145.
Nagy N Deak A Hórvölgyi Z Fried M Agod A Barsony I 《Langmuir : the ACS journal of surfaces and colloids》2006,22(20):8416-8423
The validity of various effective medium approximations (EMAs) (Bruggeman, Maxwell-Garnett) was studied for nanostructured systems, where the scale of inhomogeneities is comparable to the wavelength. Langmuir-Blodgett (LB) layers of St?ber silica nanospheres of diameters between 40 and 129 nm are excellent model structures for the experimental verification of the validity of the EMA methods in spectroscopic ellipsometry (SE) evaluation. Nanostructured mono- and multilayered silica films were investigated by SE and reflectance spectroscopy. The effective refractive index and film thickness were determined from the results of multiparameter fitting of SE spectra in the 300-759 nm wavelength region. The distribution of the effective refractive index in the particulate films was calculated assuming an ideal close-packed arrangement of particles. The average deviation from such a structure was deduced from the corrected model by introducing a "fill factor". In the EMA approximation, the spherical shape of the silica particle determines the optical behavior, rather than the "depth distribution" of silica or porosity. Therefore, the shape of particles has a dominant effect on the optical properties of nanoparticulate LB films. 相似文献
146.
Steady-state fluorescence quenching applications for studying protein structure and dynamics 总被引:2,自引:0,他引:2
Mátyus L Szöllosi J Jenei A 《Journal of photochemistry and photobiology. B, Biology》2006,83(3):223-236
Fluorescence quenching methods are useful to obtain information about the conformational and/or dynamic changes of proteins in complex macromolecular systems. In this review steady-state methods are described and the data interpretation is thoroughly discussed. As a special case of fluorescence quenching mechanism, fluorescence resonance energy transfer (FRET) phenomenon is also presented. Application of a FRET based method to characterize the temperature dependence of the flexibility of protein matrix is clearly demonstrated. 相似文献
147.
Padar P Bokros A Paragi G Forgó P Kele Z Howarth NM Kovacs L 《The Journal of organic chemistry》2006,71(22):8669-8672
8-Benzyloxymethyl-3,4,5-tribenzoyloxy-9-oxa-1-azabicyclo[4.2.1]nonane has been prepared as the single diastereoisomer 8 from an intramolecular 1,3-dipolar cycloaddition involving 2-(benzyloxy)acetaldehyde and omega-unsaturated hydroxylamine 7 derived from methyl alpha-D-glucopyranoside. The analogous 8-methoxycarbonyl 9-oxa-1-azabicyclo[4.2.1]nonane was afforded in a similar manner, from methyl D-galactopyranoside and methyl glyoxylate, as a 3:1 mixture of diastereoisomers 15 and 16. When conducted in achiral ionic liquid 17 this ratio increased to 8:1, and in chiral ionic liquid 18, compound 15 was formed exclusively. 相似文献
148.
Buckling of an elastic linkage under general loading is investigated. We show that buckling is related to an initial value problem, which is always a conservative, area-preserving mapping, even if the original static problem is nonconservative. In some special cases, we construct the global bifurcation diagrams, and argue that their complicated structure is a consequence of spatial chaos. We characterize spatial chaos by the associated initial value problem's topological entropy, which turns out to be related to the number of buckled configurations. 相似文献
149.
Feng-Yu Du Attila Mándi Xiao-Ming Li Ling-Hong Meng Tibor Kurtán Bin-Gui Wang 《中国化学》2022,(3):378-384
Chemical investigation of Beauveria felina,a marine-derived entomopathogenic fungus,obtained two new destruxin hexadepsipep-tides(1 and 2)containing an L-Ala5 r... 相似文献
150.
Viktor Takts Ivan Vojnarovich Ivan Csarnovich Attila Csik Volodimir Cheresnya Myroslav Shyplyak K.S. Sangunni 《Journal of Non》2009,355(37-42):1962-1965
The role of the compositional modulation at nano-scale dimensions (2–10 nm) in the enhancement of optical recording parameters in nanomultilayers, which contain Sb as active, optical absorbing and diffusing layers and As2S3 as barrier (matrix) layers was investigated. Comparison was made with single homogeneous layers made of ternary (As2S3)xSb1−x glasses and co-deposited from Sb and As2S3. It was shown that essential increase of the recording efficiency, sensitivity of the bleaching process, broadening of its spectral range occurs due to the stimulated interdiffusion of adjacent components in Sb/As2S3 nanomultilayers with optimized Sb layer thickness. 相似文献