Recycling solid supports – A head-to-tail linker

The concept of a `head-to-tail linker' designed to allow the regeneration and reuse of a variety of solid supports is introduced. The synthesis of this linker, its coupling to various solid supports, its application in a number of standard solid phase reactions and resin regeneration are presented.     

傅里叶红外光谱法研究GAP/AP混合体系的快速热裂解

用T-Jump/FTIR在线联用分析技术,研究了GAP/AP混合体系在模拟燃烧条件下快速加热高温高压的热裂解。结果表明,GAP/AP混合体系的主要热裂解气相产物的组成发生了变化,说明组分之间存在相互作用。压力对GAP/AP混合体系气相产物有明显的影响,表明混合体系组分GAP和AP之间的相互作用是通过AP分解气相产物进行的,混合体系不但存在气相之间的反应,也存在气相/凝聚相反应。而温度并没有影响AP对GAP的作用。用T-Jump/FTIR在线分析技术能够实现模拟燃烧条件下含能材料实时气体产物分析,为从微观反应的角度探索含能材料的快速高压热裂解及其组分之间的相互作用提供一条技术途径。     

Single chain force spectroscopy - Reading the sequence of HP protein models

We study the elastic properties of single A/B random copolymer chains, with a specific sequence and use them as theoretical model for so called HP proteins. HP proteins carry hydrophilic (P) and hydrophobic (H) monomers. We predict a rich structure in the force-extension relations which can be attributed to the information in the sequence. The variational method is used to probe local minima on the path of stretching and releasing for the chain molecules. At a given force, we find multiple configurations which are separated by energy barriers. A collapsed globular configuration consists of several domains which unravel cooperatively. Upon stretching, the unfolding path shows a stepwise pattern corresponding to the unfolding of each domain. While releasing, several cores can be created simultaneously in the middle of the chain, resulting in a different path of collapse. The long-range interactions and stiffness of the chain simplify the potential landscape given by the disorder in sequence. Received 5 March 2002 / Received in final form 16 May 2002 Published online 13 August 2002     

Multivariate optimization and comparison between conventional extraction (CE) and ultrasonic-assisted extraction (UAE) of carotenoid extraction from cashew apple

Carotenoids are an essential component of cashew and can be used in pharmaceuticals, cosmetics, natural pigment, food additives, among other applications. The present work focuses on optimizing and comparing conventional and ultrasound-assisted extraction methods. Every optimization step took place with a 1:1 (w:w) mixture of yellow and red cashew apples lyophilized and ground in a cryogenic mill. A Simplex-centroid design was applied for both methods, and the solvents acetone, methanol, ethanol, and petroleum ether were evaluated. After choosing the extractor solvent, a central composite design was applied to optimize the sample mass (59–201 mg) and extraction time (6–34 min). The optimum conditions for the extractor solvent were 38% acetone, 30% ethanol, and 32% petroleum ether for CE and a mixture of 44% acetone and 56% methanol for UAE. The best experimental conditions for UAE were a sonication time of 19 min and a sample mass of 153 mg, while the CE was 23 min and 136 mg. Comparing red and yellow cashews, red cashews showed a higher carotenoid content in both methodologies. The UAE methodology was ca. 21% faster, presented a more straightforward composition of extracting solution, showed an average yield of superior carotenoid content in all samples compared to CE. Therefore, UAE has demonstrated a simple, efficient, fast, low-cost adjustment methodology and a reliable alternative for other applications involving these bioactive compounds in the studied or similar matrix.     

Intensified sonochemical degradation of 2-Picoline in combination with advanced oxidizing agents

2-picoline is a very important pyridine derivative with significant applications though it is also poisonous and harmful having considerable adverse influence on aquatic life, environment and organisms. The need for developing effective treatment methodologies for 2-Picoline directed the current work focusing on degradation of 2-Picoline using the combination of ultrasound and advanced oxidants such as hydrogen peroxide (H₂O₂), potassium persulphate (KPS), Fenton’s reagent, and Peroxymonosulphate (PMS) along with the use of Titanium oxide (TiO₂) as catalyst. Ultrasonic bath having 8 L capacity and operating frequency of 40 ± 2 kHz has been used. The effect of parameters like power, initial pH, temperature, time and initial concentration of 2-Picoline were studied to establish best operating conditions which were further used in the combination treatment approaches of ultrasound with oxidising agents. The chemical oxygen demand (COD) reduction for the optimized approaches of ultrasound in combination with oxidizing agents was also determined. Degradation experiments were performed using oxidising agents also in absence of ultrasound to investigate the individual treatment capacity of the oxidants and also the synergetic index for the combination. Kinetic study demonstrated that second order model suited for all the treatment approaches except US/Fenton where first order model fitted better. Ultrasound in combination with Fenton reagent demonstrated a substantial synergy for the degradation of 2-Picoline compared to other treatment approaches showing highest degradation of 97.6 %, synergetic index as 5.71, cavitational yield of 1.82 × 10⁻⁵ mg/J and COD removal of 82.4 %.     

Variational Quantum Chemistry Programs in JaqalPaq

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.     

二甲醚低温低压自点火行为的实验和理论研究

针对二甲醚(DME)低温低压数据缺乏和反应机理认识不统一问题,利用高压激波管进行点火延迟期测量实验,实验工况完整覆盖负温度系数(NTC:Negative Temperature Coefficient)区域.使用Aramco Mech 3.0机理对实验结果进行了数值仿真,发现与实验数据相比存在两个差异较大的典型区域:N...     

A unified description of sum frequency generation,parametric down conversion and two-photon fluorescence

A superoperator non-equilibrium Green's function formalism is presented for computing nonlinear optical processes involving any combination of classical and quantum optical modes. Closed correlation-function expressions based on superoperator time-ordering are derived for the combined effects of causal response and non-causal spontaneous fluctuations. Coherent three wave mixing (sum frequency generation and parametric down conversion) involving one and two quantum optical modes, respectively, are compared with their incoherent counterparts: two-photon-induced fluorescence and two-photon-emitted fluorescence.     

Structural studies on banana oil,isoamyl acetate,by means of microwave spectroscopy and quantum chemical calculations

The rotational spectrum of isoamyl acetate, H₃C–COO–(CH₂)₂–CH(CH₃)₂, has been recorded and assigned using a molecular beam Fourier transform microwave (MB-FTMW) spectrometer in the frequency range of 3–26.5?GHz. One conformer has been observed. By comparing the spectroscopic data with the quantum chemical data, it was found that the conformer observed does not have C_s symmetry. The rotational and centrifugal distortion constants were determined. The barrier to internal rotation of the acetate methyl group was found to be 93.98?cm^?1. Due to the high number of the conformers, a systematic nomenclature will be presented.     

2. Mitteilung: Tetraphenylarsoniumverbindungen und Pentaphenylarsen

Es wurde ein Trennverfahren ausgeabeitet, das es gestattet, die Aktivitätsausbeuten für Mono-, Di- und Triphenylarsenverbindungen, für Tetraphenylarsoniumverbindungen und für Pentaphenylarsen sowie für nicht organisch gebundenes Arsen in neutronenbestrahlten Tetraphenylarsoniumver erbindungen und in Pentaphenylarsen zu bestimmen. Als Trennmethoden werden Extraktion, Ionenaustauwsch und Al₂O₃-Chromatographic benutzt. Zur Reinigung und Ausbeutebestimmung von Di- und Triphenylarsenprodukten sowie von Tetraphenylarsonimverbindungen finden Kristallisations- bzw. Fällungsreaktionen Anwendung unter Ausnutzung des Prinzips der Isotopenverdünnungsanalyse.