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81.
82.
Characteristic features of the kinetics of solid-state cage reactions with distributed parameters of the relaxing matrix were
considered. Depending on the ratio of the constants of the reaction rate and relaxation of environment, the kinetics of chemical
conversions can be either exponential or nonexponential. Plausible reasons for the unsteady-state character of the kinetics
of the processes of two types,viz., the reactions of alkyl radicals in amorphous alcohol matrices and conversions in biological systems, were discussed. The
main reason for the unsteady-state character of the reactions of the first type is a dispersion of the equilibrium distances
between the reagents. Kinetics of the reactions of the second type, such as rebinding of the ligands in the heme-containing
proteins (e.g., in myoglobin), is determined by the distances in the pairs of reagents and the relaxation transitions.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 469–476, March, 1997. 相似文献
83.
Determination of Organophosphorus Pesticides in Soil by MMSPD-GC-NPD and Confirmation by GC-MS 总被引:1,自引:0,他引:1
A novel method, modified matrix solid-phase dispersion (MMSPD), has been developed for quantitative analysis of organophosphorus
pesticide residues in soil. It was based on matrix solid-phase dispersion (MSPD) and continuous liquid-solid extraction (continuous
LSE), using Florisil as sorbent and dichloromethane as the recycling solvent. Two soils with different texture and physicochemical
properties were studied to validate the method. The effect of residence time of pesticides in soil was also studied. MMSPD
was compared with MSPD and continuous LSE respectively. Determination was carried out by gas chromatography with nitrogen-phosphorus
detection (GC-NPD). The method gave recoveries ranging from 72–105% with relative standard deviations (RSDs) lower than 15%
for the pesticides studied. The limits of detection (LODs) ranged from 0.1 to 0.6 ng g−1. Two pesticide residues have been detected in real soil samples from Fujian, China, using MMSPD. The pesticides were confirmed
by gas chromatography-mass spectrometry (GC-MS) in a selected-ion monitoring (SIM) mode.
Revised: 4 and 9 April 2006 相似文献
84.
N. Angelescu M. Bundaru G. Costache C. J. Thompson 《Journal of statistical physics》1986,43(1-2):33-49
A generalizedO(n) matrix version of the classical Heisenberg model, introduced by Fuller and Lenard as a classical limit of a quantum model, is solved exactly in one dimension. The free energy is analytic and the pair correlation functions decay exponentially for all finite temperatures. It is shown, however, that even for a finite number of spins the model has a phase transition in then limit. The transition features a specific heat jump, zero long-range order at all temperatures, and zero correlation length at the critical point. The Curie-Weiss version of the model is also solved exactly and shown to have standard mean-field type behavior for all finiten and to differ from the one-dimensional results in then limit. 相似文献
85.
Hong Tao Gao Dong Mei Dai Tong Hua Li 《中国化学快报》2007,18(4):495-498
Non-negative matrix factorization(NMF)is a technique for dimensionality reduction by placing non-negativity constraints onthe matrix.Based on the PARAFAC model,NMF was extended for three-dimension data decomposition.The three-dimension non-negative matrix factorization(NMF3)algorithm,which was concise and easy to implement,was given in this paper.The NMF3algorithm implementation was based on elements but not on vectors.It could decompose a data array directly without unfolding,which was not similar to that the traditional algorithms do.It has been applied to the simulated data array decomposition andobtained reasonable results.It showed that NMF3 could be introduced for curve resolution in chemometrics. 相似文献
86.
We derive exact properties of the inhomogeneous electron gas in the asymptotic classically forbidden region at a metal–vacuum interface within the framework of local effective potential energy theory. We derive a new expression for the asymptotic structure of the Kohn–Sham density functional theory (KS‐DFT) exchange‐correlation potential energy vxc(r) in terms of the irreducible electron self‐energy. We also derive the exact asymptotic structure of the orbitals, density, the Dirac density matrix, the kinetic energy density, and KS exchange energy density. We further obtain the exact expression for the Fermi hole and demonstrate its structure in this asymptotic limit. The exchange‐correlation potential energy is derived to be vxc(z → ∞) = ?αKS,xc/z, and its exchange and correlation components to be vx(z → ∞) = ?αKS,x/z and vc(z → ∞) = ?αKS,c/z, respectively. The analytical expressions for the coefficients αKS,xc and αKS,x show them to be dependent on the bulk‐metal Wigner–Seitz radius and the barrier height at the surface. The coefficient αKS,c = 1/4 is determined in the plasmon‐pole approximation and is independent of these metal parameters. Thus, the asymptotic structure of vxc(z) in the vacuum region is image‐potential‐like but not the commonly accepted one of ?1/4z. Furthermore, this structure depends on the properties of the metal. Additionally, an analysis of these results via quantal density functional theory (Q‐DFT) shows that both the Pauli Wx(z → ∞) and lowest‐order correlation‐kinetic W(z → ∞) components of the exchange potential energy vx(z → ∞), and the Coulomb Wc(z → ∞) and higher‐order correlation‐kinetic components of the correlation potential energy vc(z → ∞), all contribute terms of O(1/z) to the structure. Hence correlations attributable to the Pauli exclusion principle, Coulomb repulsion, and correlation‐kinetic effects all contribute to the asymptotic structure of the effective potential energy at a metal surface. The relevance of the results derived to the theory of image states and to KS‐DFT is also discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
87.
The separation procedure for Ag, B, Cd, Dy, Eu and Sm as impurities in Gd matrix using ICP-AES technique with an extraction chromatographic column has been developed. The spectral interference of the Gd matrix on the elements was eliminated using a chromatography technique with 2-ethylhexyl phosphonic acid mono-2-ethylhexyl ester (PC-88A) as the mobile phase and XAD-16 resin as the stationary phase. Ag+, B4O72−, and Cd2+ were eluted with 0.1 M HNO3, while rare earth ions were not. The best eluent for separating Eu and Sm in the Gd matrix was 0.3 M HNO3. The limit of quantitation for these elements was 0.6-3.0 ng mL−1. The recovery of Ag, B, and Cd was 90-104% using 0.1 M HNO3 as the eluent, while that of Eu, Gd, and Sm ranged from 100 to 102% with 0.3 M HNO3. Dy was recovered quantitatively with 4 M HNO3. The relative standard deviation of the methods for a set of three replicates was between 1.0 and 15.4% for the synthetic and standard Gd solutions. The proposed separation procedure was used to measure Ag, B, Cd, Dy, Eu, and Sm in a standard Gd solution. 相似文献
88.
89.
Ioannis?Z.?EmirisEmail author Theodoros?G.?Nikitopoulos 《Journal of mathematical chemistry》2005,37(3):233-253
Three-dimensional molecular structure is fundamental in chemical function identification and computer-aided drug design. The enumeration of a small number of feasible conformations provides a rigorous way to determine the optimal or a few acceptable conformations. Our contribution concerns a heuristic enhancement of a method based on distance geometry, typically in relation with experiments of the NMR type. Distance geometry has been approached by different viewpoints; ours is expected to help in several subtasks arising in the process that determines 3D structure from distance information. More precisely, the input to our algorithm consists of a set of approximate distances of varying precision; some are specified by the covalent structure and others by Nuclear Magnetic Resonance (NMR) experiments (or X-ray crystallography which, however, requires crystallization). The output is a valid tertiary structure in a specified neighborhood of the input. Our approach should help in detecting outliers of the NMR experiments, and handles inputs with partial information. Moreover, our technique is able to bound the number of degrees of freedom of the conformation manifold. We have used numerical linear algebra algorithms for reasons of speed, and because they are well-implemented, fully documented and widely available. Our main tools include, besides distance matrices, structure-preserving matrix perturbations for minimizing singular values. Our MATLAB (or SCILAB) implementation is described and illustrated.AMS subject Classification: 92E10 Molecular structure, 92C40 Biochemistry, molecular biology, 65F15 Eigenvalues, eigenvectors, 15A18 Eigenvalues, singular values, and eigenvectors 相似文献
90.
Ahmed M. El-Sayed Esmat M. A. Hamzawy 《Monatshefte für Chemie / Chemical Monthly》2006,137(9):1119-1125
Summary. The magnetic and microstructure properties of Fe2O3–0.4NiO–0.6ZnO–B2O3 glass system, which was subjected to heat treatment in order to induce a magnetic crystalline phase (Ni0.4Zn0.6-Fe2O4 crystals) within the glass matrix, were investigated. DSC measurement was performed to reveal the crystallization temperature
of the prepared glass sample. The obtained samples, produced by heat treatment at 765°C for various times (1, 1.5, 2, and
3 h), were characterized by X-ray diffraction, IR spectra, transmission electron microscopy, and vibrating sample magnetometer.
The results indicated the formation of spinel Ni–Zn ferrite in the glass matrix. Particles of the ferrite with sizes ranging
from 28 to 120 nm depending on the sintering time were observed. The coercivity values for different heat-treatment samples
were found to be in the range from 15.2 to 100 Oe. The combination of zinc content and sintering times leads to samples with
saturation magnetization ranging from 12.25 to 17.82 emu/g. 相似文献