STUDY ON THE DUCTILE DEFORMATION DOMAIN OF THE SIMPLE SHEAR IN ROCKS——TAKING BRITTLE FAULTS OF THE COVERING STRATA IN THE SOUTHERN JIANGSU AREA AS AN EXAMPLE

A study on the ductile deformation domain of the brittle fault in the shallow level ofthe crust is a new probe field for the modern structural geology. Taking the southern Jiang-su Province area as an example the orientation measurement of quartz crystals, the com-positional texture observation of three pressure sensitive minerals and the rheological param-eter determination of dislocation densities, etc. have been demonstrated and analysed basedon typical samples in the present paper. In addition, their generation mechanisms arealso discussed from the cataclastic rheology, the dynamic differentiation and the simpleshearing, specially, from the Ode strength theory. Finally, a generative relationship betweenthe ductile deformation domain of the brittle fault system, in the regional layer--slip andthe formation of the stratabound ore deposit is shown as well.     

Evolution of the structural stability of large Cu,Ni, Pd,and Ag clusters with size: An analysis within the embedded atom method

A study of the structural stability of clusters made up of a single component has been carried out within the Embedded Atom Method. Perfect icosahedral and cuboctahedral Cu, Ni, Pd, and Ag clusters with up to 5083 atoms have been compared. The icosahedron is found to be the stable structure for small clusters, and a change of structure from icosahedral to cuboctahedral is found as the cluster size increases. A contraction of the interatomic distances results when the cluster size decreases.     

Consequences of the ‘Pedersen papers’ on crown type chemistry at Würzburg and Bonn Universities: From heteroaromatic crowns and podands to large molecular and crystalline cavities including multisite receptors,cascade molecules,chromoionophores, siderophores,surfactant-type,and extreme ligands

We thank the editors of this issue for the opportunity to present the historic development of crown chemistry at the Universities of Wurzburg and Bonn in memory of C. J. Pedersen, the originator of the crown ethers. His legacy of science has tremendously stimulated research at both universities.This paper is dedicated to the memory of the late Dr C. J. Pedersen.     

Spectral density distribution moments of a Hamiltonian of N coupled Morse oscillators: The large‐N limit

The expressions for moments of spectral density distribution of a Hamiltonian representing a system of N coupled Morse oscillators are reduced to the large‐N limit. The effect of the values of coupling constants on the spectral density distribution is analyzed. For the values of coupling constants within the pertinent range for real molecules, the relations between moments appear to be close to those for a Gaussian distribution. Outside this range, the deviations from the normal distribution are substantial. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002     

Molecular structure of ethynylbenzene from electron diffraction and ab initio molecular orbital calculations

The molecular structure and benzene ring distortions of ethynylbenzene have been investigated by gas-phase electron diffraction and ab initio MO calculations at the HF/6-31G^* and 6-3G^** levels. Least-squares refinement of a model withC _2v, symmetry, with constraints from the MO calculations, yielded the following important bond distances and angles:r _g(C _i -C _o )=1.407±0.003 Å,r _g(C _o -C _m )=1.397±0.003 Å,r _g(C _m -C _p )=1.400±0.003 Å,r _g(Cr _i -CCH)=1.436 ±0.004 Å,r _g(C=C)=1.205±0.005 Å, C _o -C _i -C _o =119.8±0.4°. The deformation of the benzene ring of ethynylbenzene given by the MO calculations, including o-C_i-C_o=119.4°, is insensitive to the basis set used and agrees with that obtained by low-temperature X-ray crystallography for the phenylethynyl fragment, C₆H₅-CC-, in two different crystal environments. The partial substitution structure of ethynylbenzene from microwave spectroscopy is shown to be inaccurate in the ipso region of the benzene ring.     

Plastic deformation kinetics for glassy polymers and blends

Measurements of the plastic deformation kinetics for several glassy (PS, PC, PI-polyimide, PET, epoxy-amine network), semi crystalline polymers (PBT, PET) and blends (ABS, PC:ABS, PC: PBT) were performed for the unidirectional compression loading conditions by using constant temperature deformation calorimetry. The experiments have permitted us to follow the changes of the mechanical work (A), the heat of deformation (Q) and differences between these quantities, i.e., internal energy (U) stored in samples during their loading and unloading. Experiments have shown that the large portion (45–85%) of the mechanical work of deformation (A) is converted to heat (Q). The rest ofA is converted to internal energy (U) stored in deformed samples. U is quite high as compared with metals [1,2]. After complete unloading of plastically deformed samples, i.e., samples carrying irreversible atT _def plastic deformation ( _irr ), some amount (U) of stored energy disappeared. The amount of (U and (U) are different for different polymers. All data are analyzed in the framework of the model proposed in [3,4]. The experiments support the deformation model where the plasticity of glassy polymers is the process of nucleation and development of so-called PDs-plastic local shear defects of nonconformational and nondilatational nature.Dedicated to Prof. Dr. W. Pechhold on the occasion of his 60th birthday     

Coordination around thorium(IV) in aqueous perchlorate,chloride and nitrate solutions

The coordination around the thorium(IV) ion in aqueous perchlorate, chloride and nitrate solutions has been determined from large angle X-ray scattering measurements. In perchlorate solutions, where inner-sphere complexes are not formed, the first coordination sphere contains 8.0±0.5 water molecules with Th-H₂O bond lengths of 2.48₅ Å. In chloride solutions inner-sphere complexes are formed, which lead to an increase in the coordination number. In nitrate solutions the nitrate ions are bonded as bidentate ligands to the thorium ion. The bond lengths are similar to those found in crystalline hydrates of thorium nitrate. The coordination numbers found for thorium(IV) in solution are compared with previously reported values for lower charged ions of similar size.On leave from Department of Inorganic Chemistry Royal Institute of Technology S-10044 Stockholm Sweden     

Density functional calculations of large systems containing heavy elements by means of the regionalization algorithm

The compounds containing transition metals orother heavy elements play important roles in chemistry.They possess diverse properties which have been util-ized in numerous functional materials. Some of theseproperties are also involved in biological processes.However, it is very difficult to study these compoundsdeeply by means of quantum chemical methods, be-cause in these systems usually there are a large amountof electrons, the distribution of the frontier orbitals isdense, the correlation be…     

高质量AlPO4-5分子筛单晶的螯合剂法合成与表征

考察了几种螯合剂对AlPO4-5分子筛单晶合成的影响，结果表明，用邻苯二酚，乙酰丙酮，水杨醛为螯合剂可以得到高质量的，尺寸较大的分子筛单晶，其作用机理可能与它们加入到分子筛合成体系中，改变了溶胶中铝的配位数或产生了铝的螯合物有关。     

On the deformation mechanisms of oriented PET and PP films under load

Uniaxially orienred semicrystalline poly(ethylene terephthalate) (PET) and poly(propylene) (PP) films were loaded parallel to draw direction at various temperatures. Changes in the submicroscopical structure of the films under load were examined by small and wide-angle x-ray scattering (SAXS; WAXS) and birefringence measurements. WAXS measurements reveal a decrease of the initial high orientation of the chains in the crystallites during deformation. Simultaneously, an increase of the birefringence was detected, indicating an orientation of chains in the amorphous regions. The alteration of the long period reflections in the SAXS patterns give strong evidence that lamellar stacks with different orientation angles according to load direction are present. Depending on the orientation of stacks, the contribution of lamellar separation to sample deformation alters, giving rise to different amounts of density changes in the stacks. Absolute intensity measurements of SAXS using a Kratky apparatus reveal that lamellar separation occurs preferentially below or in the range of the glass-transition temperature at small strain. With increasing strain and temperatures above the glass-transition slip deformation mechanisms become more important. The formation of microvoids was observed at strain near to elongation at break below or in the range of glass-transition temperature.