Pair potentials and structure factors of liquid alkali metals

Summary Measured structure factors of liquid alkali metals are examined in the framework of screened pair potential theory. Information on the main attractive well in the effective pair potential is obtained from the structural data by an approximate method stemming from an optimized random-phase treatment of the indirect ion-ion attraction. The results are compared with a variety of theoretical pair potentials in the cases of sodium and potassium, after a test of the method against computer simulation data on a model for rubidium. Results for the other alkali metals are also given and discussed. The small-angle scattering region is then examined in considerable detail, with special attention to the possibility of a linear term in a series expansion of the structure factor at very small momentum transfer. Although sensitivity to both the bare electron-ion coupling and the local field factor in the screening function is demonstrated and analysed, no linear term of the magnitude reported in recent X-ray diffraction experiments is found in the present theoretical framework.

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Riassunto Il lavoro discute i fattori di struttura misurati nei metalli alcalini liquidi nell'àmbito della teoria di potentiziali di coppia schermati. L'inversione dei dati strutturali permette di ottenere informazioni sulla buca attrattiva nel potenziale, che è confrontata con potenziali teorici dopo un controllo del metodo d'inversione su dati di simulazione. Si analizza quindi il comportamento del fattore di struttura a piccoli numeri d'onda, in relazione all'osservazione di un termine lineare nella figura di diffrazione di raggi X.

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Резюме Измеренные структурные факторы жидких щелочных металлов исследуются в рамках теории экранированных парных потенциалов. Из структурных данных получается информация об основной яме притяжения в эффективном парном потенциале. Полученные результаты сравниваются с целым рядом теоретических парных потенциалов в случаях натрия и калия. Предложенный метод проверяется посредством компьютерного моделирования для рубидия. Также приводятся и обсуждаются результаты для других щело ных металлов. Подробно исследуется область малоуглового рассеяния, уделяя особое внимание возможности существования линейного члена в степенном разложении структурного фактора при очень малых передаваемых импульсах. Анализируется чувствительность предложенного подхода в связи с обнаружением линейного члена в экспериментах по дифракции рентгеновских лучей.

     

塑料注射充模流变过程的高速摄影研究

塑料注射成型是加工热塑性塑料的一种主要方法。注射过程中,塑料在注射机料筒和模具中经历着复杂的运动和变化过程,直接影响到充模的过程,和塑料制品的微观、细观、宏观结构(取向、结晶、熔合均匀性等),从而影响到塑料制品的物理—机械性能。所以充模过程是注射成型的核心过程。 本文采用透明模实验装置,对多种模具型腔的注射充模流变过程进行了高速摄影研究。文中介绍了试验装置、光路系统,以及摄影结果,并采用影片运动数据分析处理系统,对园形模腔的充模流变过程进行了定量动态分析,研究了充模流变过程的运动规律。这对完善塑料注射成型工艺的基础理论,摆脱了目前生产中经验式和技艺式处理问题的工作方法,对减少模具设计和工艺参数确定过程中的盲目性具有重要的意义。     

Low temperature specific heat of molecular rings: a study on the effects of the internal guest substitution and on the lattice contribution

The effects of the internal guest substitution within hexa-iron molecular rings (Na:Fe6 and Li:Fe6) have been investigated by means of low temperature specific heat (LTSH) measurements. By changing Na to Li as central metal ion, the Schottky anomaly shifts towards lower temperatures. The data analysis is supported by the study of the LTSH of the non-magnetic Na:Ga6 compound which has the same core structure as the iron rings. For the non-magnetic Na:Ga6, significant deviations from the simple Debye law were found and the use of conventional C vs. T fitting curves is critically discussed. The singlet-triplet energy gap ( K) and its zero-field splitting ( K) evaluated from the magnetic contribution of the Li:Fe6 LTSH are compared to values estimated by high field torque magnetometry. Received 25 November 1999     

Theoretical Studies on the Reaction Mechanism of AsCl3 with H2 in the Vapor Phase Epitaxy of GaAs

The reaction mechanism of AsCl3 with H2 has been studied by using the method of BHandHLYP in Density Functional Theory (DFT) at the 6-311G** basis set. The transition state of each reaction is verified via the analysis of vibration mode and Intrinsic Reaction Coordinate (IRC). Meanwhile,single-point energy has been calculated at the QCISD(T)/6-311G** level,and the zero-point energy correction has been made to the total energy and reaction energy barrier. It shows that AsCl3 reacts with H2 to first result in AsHCl2 which may incline to self-decompose and finally afford the product As2,or continue to react with H2 to provide the product AsH3. The computing result demonstrates that the former is the main reaction channel.     

Expression, Purification, Crystallization and Molecular Replacement Studies of TorI, an Inhibition Protein of Tor System

TorI, a Tor system inhibitor acting through protein-protein interaction with the TorR response regulator, is an excisionase that interacts with the integrase and DNA during prophage excision. It has been crystallized by the vapor-diffusion method using polyethylene glycol 3350 as a precipitant at pH 8.5. The X-ray diffraction data sets from the TorI crystal was collected at a resolution of 2.1 , using a synchrotron source. The crystal belongs to primitive monoclinic lattice with cell parameters of 46.210 × 53.992 × 73.561     

Theoretical Studies on the Reaction Mechanism of 1-Chloroethane with Hydroxyl Radical

The reaction mechanism of 1-chloroethane with hydroxyl radical has been inves- tigated by using density functional theory (DFT) B3LYP/6-31G (d, p) method. All bond dissociation enthalpies were computed at the same theoretical level. It was found that hydrogen abstraction pathway is the most favorable. There are two hydrogen abstraction pathways with activation barriers of 0.630 and 4.988 kJ/mol, respectively, while chlorine abstraction pathway was not found. It was observed that activation energies have a more reasonable correlation with the reaction enthalpy changes (△Hr) than with bond dissociation enthalpies (BDE).     

基于高真空实验技术活性阴离子聚合方法学研究进展

活性阴离子聚合能够得到分子量及分布可控的模板聚合物,是环状、树枝状以及多臂星形等复杂拓扑结构聚合物的重要合成方法。高真空实验技术能够使反应环境彻底封闭、杜绝杂质影响从而得到更加精确的实验数据,因此成为活性阴离子聚合理论研究的重要手段。本文对基于高真空实验技术的活性阴离子聚合方法学研究进行了总结,通过多官能引发剂、“大单...     

Possible mechanism for Pb segregation at the solid-liquid aluminium interface

Summary We have used a simple quasi-static model to study the microscopic behaviour of a Pb ion in the region of the solid-liquid interface of aluminium. Calculations make use of anab initio potential, not used before in the literature. The potential field experienced by the Pb ion has a characteristic structure, leading to anisotropic diffusion and segregation processes, depending on the orientation of the interface plane. This is qualitatively related to experimental findings.     

Ferromagnetism in lacunar perovskite manganites Pr 0.7 Sr 0.3 - x x MnO 3 and Pr 0.7 - x x Sr 0.3 MnO 3

Deficiency effects in the A site upon the structural, magnetic and electrical properties in the lacunar perovskite manganite oxides Pr_0.7Sr_{0.3-x x}MnO₃ ( 0 ? x ? 0.3) and Pr_{0.7-x x}Sr_0.3MnO₃ ( 0 ? x ? 0.23) have been investigated. This study focuses on the different parameters which govern the magnetic and electrical properties in such samples. The powder X-ray diffraction patterns for all samples could be indexed either with a rhombohedral perovskite structure and R c space group for x ? 0.2 in strontium deficient samples and for x ? 0.1 for praseodymium deficient ones. For other values of x the samples could be indexed in the orthorhombic structure with Pbnm space group. Magnetic and electrical investigations show that praseodymium and strontium vacancies do not have similar effects on the lacunar compounds. Magnetization measurements versus temperature show that all our samples exhibit a magnetic transition when the temperature decreases. All the praseodymium deficient samples exhibit a paramagnetic-ferromagnetic transition when the temperature decreases while the strontium deficient ones exhibit this transition only for low x values. The magnetic transition temperature shifts to lower values as the strontium deficiency increases (from 265 K for x = 0 to 90 K for x = 0.3) and to higher values with the praseodymium deficiency increase (from 265 K for x = 0 to 315 for x = 0.23). Resistivity measurements as a function of temperature show a semiconducting-metallic transition for all x values in the praseodymium lacunar samples and only for low x values ( 0 ? x ? 0.1) in the strontium lacunar ones when the temperature decreases. Received 12 April 2000 and Received in final form 8 January 2001     

Synthesis and Antimicrobial Evaluation of Some New 1,5-Benzothiazepine Derivatives and Their Ribofuranosides

( - )- cis -2(4-Methoxyphenyl)-3-hydroxy/methoxy-6,8-dichloro/6-chloro-2,3-dihydro-1,5-benzothiazepin-4[5H/5-chloroacetyl/5-(4'-methylpiperazino-1')acetyl]-ones have been synthesized by the condensation of 2-amino-3,5-dichloro/3-chloro benzenethiol with methyl-( - )- trans -3(4-methoxyphenyl)glycidate in xylene. Ribofuranosides viz ( - )- cis -2(4-methoxyphenyl)-3-methoxy-6,8-dichloro/6-chloro-2,3-dihydro-1,5-benzothiazepine-4-[5-(2',3',5'-tri- O -benzoyl- g -D-ribofuranosyl)-ones have been synthesized by the treatment of 3-methoxy derivatives of 1,5-benzothiazepines with sugar viz g -D-ribofuranose-1-acetate-2,3,5-tribenzoate in toluene at vacuo. Synthesized compounds have been characterized by elemental analysis, IR, 1 H NMR spectral studies and screened for their antimicrobial activity.