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961.
Tam NM Ngan VT de Haeck J Bhattacharyya S Le HT Janssens E Lievens P Nguyen MT 《The Journal of chemical physics》2012,136(2):024301
The geometric structures of neutral and cationic Si(n)Li(m)(0/+) clusters with n = 2-11 and m = 1, 2 are investigated using combined experimental and computational methods. The adiabatic ionization energy and vertical ionization energy (VIE) of Si(n)Li(m) clusters are determined using quantum chemical methods (B3LYP/6-311+G(d), G3B3, and CCSD(T)/aug-cc-pVxZ with x = D,T), whereas experimental values are derived from threshold photoionization experiments in the 4.68-6.24 eV range. Among the investigated cluster sizes, only Si(6)Li(2), Si(7)Li, Si(10)Li, and Si(11)Li have ionization thresholds below 6.24 eV and could be measured accurately. The ionization threshold and VIE obtained from the experimental photoionization efficiency curves agree well with the computed values. The growth mechanism of the lithium doped silicon clusters follows some simple rules: (1) neutral singly doped Si(n)Li clusters favor the Li atom addition on an edge or a face of the structure of the corresponding Si(n)(-) anion, while the cationic Si(n)Li(+) binds with one Si atom of the bare Si(n) cluster or adds on one of its edges, and (2) for doubly doped Si(n)Li(2)(0/+) clusters, the neutrals have the shape of the Si(n+1) counterparts with an additional Li atom added on an edge or a face of it, while the cations have both Li atoms added on edges or faces of the Si(n)(-) clusters. 相似文献
962.
Vancoillie S Hendrickx M Nguyen MT Pierloot K Ceulemans A Mack J Kobayashi N 《The journal of physical chemistry. A》2012,116(15):3960-3967
The MCD spectra of meso-triarylsubporphyrins show a sign anomaly which is correlated with the acceptor properties of the aryl substituent. From the spectra, magnetic moments of the excited states are determined. In the context of a simplified orbital model, the sign change is attributed to the quenching of the magnetic moment of the LUMO by acceptor orbitals of the substituent. The actual calculation of this moment presents a major challenge to computational methods. It is shown that wave function techniques based on CASSCF underestimate the covalency effects that are responsible for the quenching. In contrast, a CI method based on DFT orbitals yields excellent results, which fully support the orbital model. 相似文献
963.
We study the abstract Cauchy problem involving a class of nonlinear differential inclusions, with impulsive and nonlocal conditions. By using MNC estimates, the existence result and continuous dependence on initial data of the solution set are proved. 相似文献
964.
This paper presents experimental evidence that using the KrF excimer laser for quantitative laser-induced fluorescence (LIF)
studies of the OH A-X (3,0) system is highly problematic if the effects of both photobleaching and photochemistry are not included for laser spectral irradiances greater than 20 MW/cm2 cm-1. Pump-probe and time-resolved measurements of the OH LIF signal in an atmospheric pressure, premixed CH4-air flame at low- and high-laser-spectral-irradiance conditions show that a significant amount of OH is produced from photofragments
resulting from the simultaneous 2-photon predissociation of H2O molecules in the C-X system. A 5+2-level rate-equation model that includes the effects of both photobleaching and photochemical
OH production is shown to satisfactorily predict the data using a single adjustable parameter given by the effective, spectrally
integrated 2-photon cross-section of H2O near 248 nm. The time-integrated OH LIF signal was found to depend on both the laser spectral irradiance and the local concentration of H2O. Additionally, use of the KrF excimer laser for 2-line rotational thermometry can produce temperature errors as great as
+550 K at high laser-pulse energies.
Received: 21 August 2000 / Revised version: 30 October 2000 / Published online: 21 February 2001 相似文献
965.
Yu.A. Nastishin M. Kléman J. Malthête H.T. Nguyen 《The European physical journal. E, Soft matter》2001,5(3):353-357
We have shown that cholesteryl nonanoate, a thermotropic compound which is well known to exhibit pretransitional effects at
the smectic A (SmA) cholesteric (N*) transition (W.L. McMillan, Phys. Rev. A 4, 1238 (1971); 6, 936 (1972)), has in fact a TGBA phase in between. Our arguments rely on the observation of new TGBA defects, either in Robinson
spherulites cooled from the N* phase or in free-standing films. The same new defects can be obtained in a well-documented
TGBA phase of a tolane compound. We analyze qualitatively the TGBA defects in both geometries, in particular their relation
to the disclination radius of the N* Robinson spherulites.
Received 12 February 2001 相似文献
966.
Ureas characteristically form one-dimensional hydrogen-bonded alpha-networks with a repeat distance of about 4.60 A. Oxamides form similar alpha-networks with a longer 5.05 A repeat distance. The urea of glycine and the oxamide of glycine were each cocrystallized with a series of four bipyridines, including two urea derivatives and two oxamide derivatives. This series of eight cocrystals was studied by X-ray diffraction in order to see what would happen when molecules that would normally form alpha-networks with incommensurate distances were forced into the same crystal. The two all-urea crystals and the two all-oxamide crystals contained the expected alpha-networks with repeat distances in accordance with normal urea or oxamide values. Four of the crystals were mixed, containing both oxamide and urea molecules. Three consisted of two-dimensional beta-networks with alternating parallel urea and oxamide subnetworks. The repeat distances averaged 4.87 A, a value close to the value expected for oxamides, but shorter than any previously observed examples. In the fourth mixed crystal, the urea alpha-network formed with a normal urea repeat distance, but the oxamide network did not form, the oxamide adopting an unusual molecular conformation that maximizes intramolecular hydrogen bonds instead. 相似文献
967.
Nguyen N. Son Y. Nagame I. Nishinaka 《Journal of Radioanalytical and Nuclear Chemistry》2001,250(2):255-261
Data on fragment mass yields in spontaneous and thermal neutron induced fission of wide range of nuclides from light actinides through heavy actinides were analyzed and completely described as mass distribution parameters, based on the concept of multimodal fission. The evidence that supports the existence of multi-components in the mass distribution of fission fragments, bimodal asymmetric mode in light actinide fission, bimodal symmetric mode in heavy actinide fission, and the existence of the boundaries of fission asymmetry has been obtained. 相似文献
968.
Kim Kyoung Heon Tucker Melvin P. Keller Fred A. Aden Andy Nguyen Quang A. 《Applied biochemistry and biotechnology》2001,91(1-9):253-267
Two-stage dilute acid pretreatment followed by enzymatic cellulose hydrolysisis an effectivemethod for obtaining high sugar
yields from wood residuessuchassoftwood forest thinnings. In the first-stage hydrolysis step, most of the hemicellulose is
solubilized using relatively mild conditions. The soluble hemicellu losic sugars are recovered from the hydrolysateslurry
by washing with water. The washed solids are then subjected tomoresevere hydrolysis conditions to hydrolyze approx 50% of
the cellulose to glucose. The remaining cellulose can further be hydrolyzed with cellulase enzyme. Our process simulation
indicates that the amount of water used in the hemicellulose recovery step has a significan tim pact on the cost of ethanol
production. It is important to keep water usage as low as possible while mainta ining relatively high recovery of solublesugars.
To achieve this objective, a prototype pilot-scale continuous countercurrent screw extractor was evaluated for the recovery
of hemicellulose from pretreated forest thinnings. Using the 274-cm (9-ft) long extractor, solubles recoveries of 98, 91,
and 77% were obtained with liquid-to-insoluble solids (L/1S) ratios of 5.6, 3.4, and 2.1, respectively. An empirical equation
was developed to predict the performance of the screwextractor. This equation predicts that soluble sugar recovery above 95%
can be obtained with an L/IS ratio as low as 3.0. 相似文献
969.
The capillary viscometer is used to measure the shear stress-shear rate relationship of a wide range of purely viscous fluids.
It is however not considered as an appropriate instrument for obtaining the yield stress and the post-yield behaviour of fluids
that have a yield stress. This is partly because conventional methods of processing the capillary viscometry data of purely
viscous fluids cannot be applied to similar data of fluids with yield stress. The unavoidable experimental noise in the capillary
data, particularly at low shear rates, also makes it difficult to obtain a reliable estimate of the yield stress from capillary
data. In this investigation the problem of converting the capillary viscometry data of yield stress fluids into a shear stress-shear
rate curve and a yield stress is formulated as a Volterra integral equation of the first kind. This is an ill-posed problem
i.e. noise in the data will be amplified by inappropriate methods of data processing. A method, based on Tikhonov regularisation
that takes into account the ill-posed nature of the problem, is then developed to solve this problem for fluids with yield
stress. The performance of this method is assessed by applying it to a set of “synthetic” capillary viscometry data with added
random noise and to a set of experimental data for a concentrated suspension of TiO2 taken from the literature. In both cases Tikhonov regularisation was able to extract the complete shear properties of these
fluids from capillary viscometry data alone.
Received: 22 November 1999/Accepted: 17 December 1999 相似文献
970.
Tucker Melvin P. Mitri Ragheed K. Eddy Fannie P. Nguyen Q. A. Gedvilas Lynn M. Webb John D. 《Applied biochemistry and biotechnology》2000,84(1-9):39-50
The process of converting renewable lignocellulosic biomass to ethanol requires a number of steps, and pretreatment is one
of the most important. Pretreatment usually in volves a hydrolysis of the easily hydrolyzed hemicellulosic component of biomass
using some form of thermal/chemical/mechanical action that results in a product that can be further hydrolyzed by cellulase
enzymes (the cellulosic portion). The sugars produced can then befermented to ethanol by fermentative microorganisms. If the
pretreatment step is not severe enough, the resultant residue is not as easily hydrolyzed by the cellulase enzyme. More severe
pretreatment conditions result in the production of degradation products that are toxic to the fermentative microorgan ism.
In this article, wereport the quantitative analysis of glucose, mannose, xylose, and acetic acid using Fourier transform infrared
(FTIR) spectroscopy on liquors from dilute-acid-pretreated softwood and hard wood slurries. Comparison of FTIR and high-performance
liquid chromatography quantitative analyses of these liquorsare reported. Recent developments in infrared probe technology
has enabled the rapid quantification of these sugars by FTIR spectroscopy in the batch reactor during optimization of the
pretreatment conditions, or interfaced to the computer controlling a continuous reactor for on-line monitoring and control. 相似文献