Techniques for strength measurement at high pressures and strain-rates using transverse waves

The study of the strength of a material is relevant to a variety of applications including automobile collisions, armor penetration and inertial confinement fusion. Although dynamic behavior of materials at high pressures and strain-rates has been studied extensively using plate impact experiments, the results provide measurements in one direction only. Material behavior that is dependent on strength is unaccounted for. The research in this study proposes two novel configurations to mitigate this problem.

The first configuration introduced is the oblique wedge experiment, which is comprised of a driver material, an angled target of interest and a backing material used to measure in-situ velocities. Upon impact, a shock wave is generated in the driver material. As the shock encounters the angled target, it is reflected back into the driver and transmitted into the target. Due to the angle of obliquity of the incident wave, a transverse wave is generated that allows the target to be subjected to shear while being compressed by the initial longitudinal shock such that the material does not slip. Using numerical simulations, this study shows that a variety of oblique wedge configurations can be used to study the shear response of materials and this can be extended to strength measurement as well. Experiments were performed on an oblique wedge setup with a copper impactor, polymethylmethacrylate driver, aluminum 6061-t6 target, and a lithium fluoride window. Particle velocities were measured using laser interferometry and results agree well with the simulations.

The second novel configuration is the y-cut quartz sandwich design, which uses the anisotropic properties of y-cut quartz to generate a shear wave that is transmitted into a thin sample. By using an anvil material to back the thin sample, particle velocities measured at the rear surface of the backing plate can be implemented to calculate the shear stress in the material and subsequently the strength. Numerical simulations were conducted to show that this configuration has the ability to measure the strength for a variety of materials.

Use of pseudoephedrine as a practical chiral auxiliary for asymmetric synthesis

The use of pseudoephedrine as a practical chiral auxiliary for asymmetric synthesis is describe. Both enantiomers of pseudoephedrine are inexpensive commodity chemicals and can be N-acylated in high yields to form tertiary amides. In the presence of lithium chloride, the enolates of the corresponding pseudoephedrine amides undergo highly diastereoselective a1kylations with a wide range of alkyl halides to afford α-substituted products in high yields. These products can then be transformed in a single operation into highly enantiomerically enriched carboxylic acids, alcohols, and aldehydes. Lithium amidotrihydroborate (LAB) is shown to be a powerful reductant for the selective reduction of tertiary amides in general and pseudoephedrine amides in particular to form primary alcohols.

Broad-bandwidth semi-noncollinear optical parametric amplification in periodically poled LiNbO3 based on tilted quasi-phase-matched gratings

On the basis of noncollinear optical parametric amplification in periodically poled lithium niobate (PPLN) which is realized by quasi-phase matching (QPM) technology, we consider the possibility of semi-noncollinear phase matching between collinear and noncollinear geometries by tilting a PPLN-crystal's parallel grating at a sure angle. Numerical simulation with proper parameters shows that we can achieve a broader optical parametric amplification (OPA) bandwidth than that of noncollinear geometry. About 121 nm at a signal wavelength of 800 and 70 nm at a signal wavelength of 1064 nm under optimal conditions are obtained when the crystal length is 9 mm.

Selective metallization on insulator surfaces with femtosecond laser pulses

We report selective metallization on surfaces of insulators ( glass slides and lithium niobate crystal) based on femtosecond laser modification combined with electroless plating. The process is mainly composed of four steps: (1) formation of silver nitrate thin films on the surfaces of glass or crystal substrates; (2) generation of silver particles in the irradiated area by femtosecond laser direct writing; (3) removal of unirradiated silver nitrate films; and (4) selective electroless plating in the modified area. We discuss the mechanism of selective metallization on the insulators. Moreover, we investigate the electrical and adhesive properties of the copper microstructures patterned on the insulator surfaces, showing great potential of integrating electrical functions into lab-on-a-chip devices. (C) 2007 Optical Society of America.

周期性极化铌酸锂晶体中半非共线型宽带光学参变放大理论研究

基于周期性极化铌酸锂晶体(PPLN)的准相位匹配光参变放大过程,通过倾斜周期极化铌酸锂晶体中极化域(极化光栅)一定角度,实现了介于共线匹配方式和非共线匹配方式之间的一种半非共线型准相位匹配方式,并以该匹配方式下的各光矢量几何关系得出相位匹配曲线,找到在特定抽运光和信号光波长下能获得宽带增益放大的周期极化长度。并研究其极化倾斜角度与温度特性。模拟计算表明,在合适的角度与温度条件下,该方式可以532 nm抽运光抽运的信号光在800 nm和1064 nm处均获得宽带光参变放大。

Coherent scattering of light by Bose-Einstein condensation in a tight confinement

We have observed strong scattering of a probe light by dilute Bose-Einstein condensate (BEC) Rb-87 gas in a tight magnetic trap. The scattering light forms fringes at the image plane. It is found that we can infer the real size of the condensation and the number of the atoms by modelling the imaging system. We present a quantitative calculation of light scattering by the condensed atoms. The calculation shows that the experimental results agree well with the prediction of the generalized diffraction theory, and thus we can directly observe the phase transition of BEC in a tight trap.

Nanocompósitos de elastômero termoplástico à base de PP/EPDM/argila organofílica

Neste trabalho foram preparados nanocompósitos de elastômeros termoplásticos à base de PP/EPDM/argila organofílica. Foram utilizados como agentes interfaciais polipropileno e terpolímero de etileno-propileno-dieno ambos modificados com grupos anidrido maleico, PP-MA e EPDM-MA, respectivamente. Dois tipos de argila organofílica, que se diferenciam pela estrutura química do surfactante e conseqüentemente pela estabilidade térmica, foram empregados como carga inorgânica. Os nanocompósitos foram preparados pela técnica de intercalação por fusão em câmara interna de mistura e a incorporação da argila foi feita pela adição de masterbatches previamente preparados. Foram investigadas as propriedades de tração, reométricas e ainda a morfologia (cristalinidade e estrutura obtida) dos nanocompósitos a fim de estabelecer a influência do tipo e quantidade de argila organofílica e agente interfacial. Os resultados mostraram que a adição de agente interfacial melhorou a dispersão da argila organofílica na matriz de PP/EPDM, particularmente o PP-MA. Foram obtidos nanocompósitos com estruturas mistas intercaladas e esfoliadas, que resultaram em maiores valores de módulo de elasticidade e manutenção dos valores de deformação. As propriedades reométricas confirmaram o maior grau de dispersão da argila organofílica em nanocompósitos contendo PP-MA. Teores crescentes de argila reduziram a cristalinidade dos nanocompósitos, os quais quando reprocessados, mantiveram as características inerentes ao TPE de origem. Por fim, a estrutura do surfactante presente

Development and Application of Embedding Methods for the Simulation of Large Chemical Systems

The high computational cost of correlated wavefunction theory (WFT) calculations has motivated the development of numerous methods to partition the description of large chemical systems into smaller subsystem calculations. For example, WFT-in-DFT embedding methods facilitate the partitioning of a system into two subsystems: a subsystem A that is treated using an accurate WFT method, and a subsystem B that is treated using a more efficient Kohn-Sham density functional theory (KS-DFT) method. Representation of the interactions between subsystems is non-trivial, and often requires the use of approximate kinetic energy functionals or computationally challenging optimized effective potential calculations; however, it has recently been shown that these challenges can be eliminated through the use of a projection operator. This dissertation describes the development and application of embedding methods that enable accurate and efficient calculation of the properties of large chemical systems.

Chapter 1 introduces a method for efficiently performing projection-based WFT-in-DFT embedding calculations on large systems. This is accomplished by using a truncated basis set representation of the subsystem A wavefunction. We show that naive truncation of the basis set associated with subsystem A can lead to large numerical artifacts, and present an approach for systematically controlling these artifacts.

Chapter 2 describes the application of the projection-based embedding method to investigate the oxidative stability of lithium-ion batteries. We study the oxidation potentials of mixtures of ethylene carbonate (EC) and dimethyl carbonate (DMC) by using the projection-based embedding method to calculate the vertical ionization energy (IE) of individual molecules at the CCSD(T) level of theory, while explicitly accounting for the solvent using DFT. Interestingly, we reveal that large contributions to the solvation properties of DMC originate from quadrupolar interactions, resulting in a much larger solvent reorganization energy than that predicted using simple dielectric continuum models. Demonstration that the solvation properties of EC and DMC are governed by fundamentally different intermolecular interactions provides insight into key aspects of lithium-ion batteries, with relevance to electrolyte decomposition processes, solid-electrolyte interphase formation, and the local solvation environment of lithium cations.

铌酸锂晶体紫外激光诱导畴反转实验研究

报道了在铌酸锂晶体中实现紫外激光诱导畴反转的实验。在一定外加均匀电场下，铌酸锂晶体中通过波长365nm的紫外激光，由于紫外光的照射降低了矫顽电场只在通光区实现畴反转。研究表明，该方案可用于周期性极化铌酸锂的制备，并有望成为制作精细周期性畴结构的有效技术方案。

掺镁近化学计量比LiTaO3晶体的生长及光学性能

在同成分LiTaO3熔体中掺入一定剂量的K2O,采用顶部籽晶提拉法生长掺镁近化学计量比LiTaO3晶体。对晶体分别进行光谱分析,畴结构和抗光损伤阈值的测定。结果表明：与同成分掺镁LiTaO3晶体相比较,其紫外吸收边出现明显蓝移,红外吸收峰变弱。腐蚀晶片的晶相显微镜观察结果表明：掺镁近化学剂量比晶体的畴结构是较为规则的六边形;晶体的抗光致散射能力明显提高。

Nonvolatile holograms in LiNbO3 : Fe : Cu by use of the bleaching effect

We report our observation of a bleaching effect under an ultraviolet exposure in LiNbO3:Fe:Cu crystals. Two three-step recording-transferring-fixing schemes are proposed to record nonvolatile photorefractive holograms in such crystals. In the schemes two red laser beams and an ultraviolet illumination are used selectively to write the charge grating in the shallow-level Fe centers, to develop the charge grating in the deep-level Cu centers by transferring the charge grating in the Fe centers, and to fix only the charge grating in the Cu centers for unerasable read-out. Experimental results, verifications, and an optimal recording scheme are given. A comparison of the lithium niobate crystals of the same double-doping system of Fe:Mn, Ce:Mn, Ce:Cu, and Fe:Cu is outlined. (C) 2002 Optical Society of America.

Electrochromic effect in domain-inversion process LiNbO3 : Ru : Fe crystals

A reversible electrochromic effect accompanying domain-inversion during the electrical poling process in LiNbO3: Ru: Fe crystals at room temperature has been observed. In electrode area, both electrochromism and domain-inversion occur alternately, and electrochromism is also reversible during back-switch poling, which is experimentally verified and whose mechanism is briefly explained using a microstructure ferroelectric model. In addition, because of the enhancing elcctrochromic effect, different from the undoped LiNbO3 crystals, the coercive riled (21.0 kV/mm or so) measured in LiNbO3: Ru: Fe is lower than its breakdown field, thus providing a possible new technique for realizing the domain-inversion by constant electric field rather than a pulsed one.

Absorption characteristic and nonvolatile holographic recording in LiNbO3 : Cr : Cu crystals

The absorption characteristic of lithium niobate crystals doped with chromium and copper (Cr and Cu) is investigated. We find that there are two apparent absorption bands for LiNbO3:Cr:Cu crystal doped with 0.14 wt.% Cr2O3 and 0.011 wt.% CuO; one is around 480 nm, and the other is around 660 nm. With a decrease in the doping composition of Cr and an increase in the doping composition of Cu, no apparent absorption band in the shorter wavelength range exists. The higher the doping level of Cr, the larger the absorbance around 660 nm. Although a 633 nm red light is located in the absorption band around 660 nm, the absorption at 633 nm does not help the photorefractive process; i.e., unlike other doubly doped crystals, for example, LiNbO3:Fe:Mn crystal, a nonvolatile holographic recording can be realized by a 633 nm red light as the recording light and a 390 nm UV light as the sensitizing light. For LiNbO3:Cr:Cu crystals, by changing the recording light from a 633 nm red light to a 514 nm green light, sensitizing with a 390 nm UV light and a 488 nm blue light, respectively, a nonvolatile holographic recording can be realized. Doping the appropriate Cr (for example, N-Cr = 2.795 X 10(25)m(-3) and N-Cr/N-Cu = 1) benefits the improvement of holographic recording properties. (c) 2005 Optical Society of America.

周期性极化铌酸锂两种主要制备方法的比较

重点比较了目前制备周期性极化铌酸锂(PPLN)最主要的两种方法：室温下外加电场极化法和激光诱导外加电场极化法，并对未来制备方法的发展趋势作了简单的讨论。

Electrochromism accompanying ferroelectric domain inversion in congruent RuO2 : LiNbO3 crystal

Electrochromic phenomena accompanying the ferroelectric domain inversion in congruent RuO2-doped z-cut LiNbO3 crystals at room temperature are observed in experiments. During the electric poling process, the electrochromism accompanies the ferroelectric domain inversion simultaneously in the same poled area. The electrochromism is completely reversible when the domain is inverted from the reverse direction. The influences of electric field and annealing conditions on domain inversion and electrochromism are also discussed. We propose the reasonable assumption that charge redistribution within the crystal structure caused by domain inversion is the source for electrochemically oxidation and reduction of Ru ion to produce the electrochromic effect. (c) 2005 Optical Society of America.