Exploring sequential quantum adiabatic switching across supersymmetric partners for finding the eigenstates of a system

We demonstrate that one can exhaustively determine the n‐bound eigenstates of a Hamiltonian H by constructing a sequence of supersymmetric (SUSY) partner Hamiltonians and invoking a time‐dependent quantum adiabatic switching algorithm for passage from the ground state of one to the other. The ground states of the initial pair H⁽⁰⁾ and H⁽¹⁾ are constructed by solving the Riccati equation for the superpotential ?⁽⁰⁾ for H⁽⁰⁾ and adiabatically switching from the ground state Ψ of H⁽⁰⁾ to the ground state Ψ of H⁽¹⁾. The charge operator Q is then used to recover the first excited state Ψ of H⁽⁰⁾. The procedure is repeated for the ground states of SUSY pairs H^{(n + 1)} and H^{(n + 2)}, and appropriate charge operators lead to the excited states Ψ of H⁽⁰⁾ with , thereby exhausting the full eigenspectrum of H⁽⁰⁾. The workability of the proposed method is shown with several well‐known examples. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Long-range dispersion coefficients for like centrosymmetric linear molecules and an application to H2-H2

The real spherical tensor theory of long-range intermolecular coefficients developed in previous papers is applied to derive explicit formulae for the first three dispersion coefficients for like centrosymmetric linear molecules. The expansion of angle-dependent coefficients in associated Legendre polynomials allows one to identify the isotropic and anisotropic components of the dispersion interaction in terms of London dispersion constants, the treatment of higher coefficients being simplified by the coupling of the elementary (l, l′)-polarizations to resultant angular momenta L_A and L_B onto each molecule. The contributions from all coupling schemes are given explicitly for C₆, C₈, C₁₀, and numerical results are presented for H₂-H₂ using two-term reduced spectra values from the Kaiserlautern group.     

Is it safe to have a laboratory test?

A recent US Institute of Medicine report indicated that up to 98,000 deaths and more than 1 million injuries occur each year in the United States due to medical errors. These include diagnostic errors, such as an error or delay in diagnosis, failure to employ indicated tests and the use of outmoded tests. Laboratory tests provide up to 80% of the information used by physicians to make important medical decisions, therefore it is important to determine how often laboratory testing mistakes occur, whether they cause patient harm, where they are most likely to occur in the testing process, and how to prevent them from occurring. A review of the literature and a US Quality Institute Conference in 2003 indicates that errors in laboratory medicine occur most often in the pre-analytical and post-analytical steps in the testing process, but most of the quality improvement efforts focus on improving the analytical process. Measures must be developed and employed to reduce the potential for mistakes in laboratory medicine, including better indicators for the quality of laboratory service. Users of laboratory services must be linked with the laboratorys information system to assist them with decisions about test ordering, patient preparation, and test interpretation. Quality assessment efforts need to be expanded beyond external quality assessment programs to encompass the detection of non-analytical mistakes and improving communication between the users of and providers of laboratory services. The actual number of mistakes in laboratory testing is not fully recognized, because no widespread process is in place to either determine how often mistakes occur or to systematically eliminate sources of error. We also tend to focus on mistakes that result in adverse events, not the near misses that cause no observable harm. The users of laboratory services must become aware of where testing mistakes can occur and actively participate in designing processes to prevent mistakes. Most importantly, healthcare institutions need to adopt a culture of safety, which is implemented at all levels of the organization. This includes establishing closer links between providers of laboratory services and others in the healthcare delivery system. This was the theme of a 2003 Quality Institute Conference aimed at making the laboratory a key partner in patient safety. Plans to create a permanent public–private partnership, called the Institute for Quality in Laboratory Medicine, whose mission is to promote improvements in the use of laboratory tests and laboratory services are underway.Presented at the 9th Conference on Quality in the Spotlight, 18–19 March 2004, Antwerp, Belgium.     

Characterization and Three-dimensional Structural Modeling of Humic Acid via Molecular Mechanics and Molecular Dynamic Simulation

The humic acid（HA） sample obtained from the alluvial soil was characterized by elemental composition, pyrolysis gas chromatography-mass spectrometry（Py-GC-MS） and solid-state 13C nuclear magnetic resonance （13C NMR） spectroscopy. There is high fat content and a few nitrogen-containing functional groups in HA. Py-GC-MS demonstrates the characterization and structural identification of HA. One long list of identified pyrolysis products was proposed for the construction of conceptual model of HA. Solid-state 13C NMR data indicate there are higher values of alkyl-C, O-alkyl-C and aryl-C in HA. The elemental composition, structural carbon distribution and L3C NMR spectroscopy of simulated HA are consistent with those of experimental HA. HyperChem was used to simulate the three-dimensional molecular structure of the monomer, which was optimized by the molecular mechanics of the optimized potential for liquid simulations（OPLS） force field and molecular dynamics simulation to get the stable and balanced conformation. The deprotonation process study depicts that the degree of ionization of HA gets deeper, while the electronegativity of HA and the energy of van der Waals（vdW） increase. Moreover, the 3D structure of humic acid with -4 charges is the most stable. The deprotonation process is an endothermic process.     

Novel Oxygen Storage Components Promoted Palladium Catalysts for Emission Control in Natural Gas Powered Engines

A three-way catalyst comprised novel oxygen storage components for emission control in natural gas powered engines was prepared. The addition of novel oxygen storage components to the Pd/γ-Al2O3 catalysts resulted in improved activities of the fresh and aged catalyst by lowering the light-off temperature for methane in natural gas engines exhaust.     

Simultaneous screening and determination eight phthalates in plastic products for food use by sonication-assisted extraction/GC-MS methods

Studies on determination of eight kinds of phthalates, e.g. di-ethyl phthalate (DEP), di-propyl phthalate (DPP), di-isobutyl phthalate (DIBP), di-butyl phthalate (DBP), benzyl butyl phthalate (BBP), di-cyclohexyl phthalate (DCHP), di-(2-ethylhexyl) phthalate (DEHP), di-octyl phthalate (DOP), in 25 kinds of plastic products for food use, including packaging bags, packaging film, containers, boxes for microwave oven use, sucking tubes, spoons, cups, plates, etc. by gas chromatography in combination with mass spectrometry detector (GC-MS) in electronic ionisation mode (EI) with selected-ion monitoring (SIM) acquisition method (GC-MS (EI-SIM)) have been carried out. Methods have been developed for both qualitative and quantitative analysis of phthalates. Extraction, clean-up and analysis procedure have been optimized. Determination of samples were performed after frozen in liquid nitrogen and sonication-assisted extraction with hexane, clean-up with LC-C18 SPE and analyzed by GC-MS methods. The base peak (m/z = 149) of all the phthalates was selected for the screening studies. The characteristic ions, 121, 177, 222 for DEP; 191, 209 for DPP; 57, 223 for DIBP; 104 for DBP; 91, 132, 206 for BBP; 55, 167 for DCHP; 113, 167, 279 for DEHP; 279 for DOP were chosen for quantitative studies. These techniques are possible to detect phthalates at the level of 10.0 μg/kg. Overall recoveries were 82-106% with R.S.D. values at 3.8-10.2%. Only one of the 25 examined samples was free from phthalates. The rest 24 samples were found to contain at least three or more of these phthalates. The predominant phthalate detected in the studied samples was DEHP.     

Development of New Modifiers for Titanium Alkoxide-Based Sol-Gel Process

The effects of several hydroxyketones such as acetol, actoin, -ketobutanol themselves and their combinations with monoethanolamine (MEA) or ethylenediamine (ED) on the stabilization of titanium tetraisopropoxide (TTIP) in isopropanol solution are examined. Acetoin itself and the imine derivatives of acetol and acetoin were found to show extraordinarily strong stabilizing effect for the alkoxide. The properties including the crystal modifications and refractive index of TiO₂ films that were dip-coated using each stabilized solution are examined and discussed in comparison with those of the films obtained from the diethanolamine (DEA) systems. The effect of UV-light irradiation to the gel films on the crystallization of TiO₂ is also examined and discussed.     

Rate constants for reactions of Cl abstraction from CCl4 by CCl3CH2·CHR radicals and Br abstraction from CCl3CH2CHBrR (R=Bun, AcO, OCNC4H8, CN) by ·Re(CO)5 radicals

The rate constants for reactions of Cl abstraction from CCl₄ by CCl₃CH₂·CHR radicals and Br abstraction from CCl₃CH₂CHBrR (R=Buⁿ, AcO, OCNC₄H₈, CN) by·Re(CO)₅ radicals were determined by ESR spectroscopy using spin trapping technique. Replacement of H atoms at the C(β) atom by O or N atoms reduces the reactivity of the radicals in the reactions of Cl abstraction from CCl₄ by approximately an order of magnitude. The presence of two polar groups at the C(β) atom results in appreciable decrease in the strength of the C−Br bond in CCl₃CH₂CHBrR adducts. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 45–48, January, 2000.     

手性有机酸保留指数的手性指数及原子类型电拓扑指数模型

基于手性碳原子的取代基次序规则,提出分子手性指数(wj),结合原子类型电拓扑指数(En)研究18种手性羟基酸和氨基酸的薄层色谱保留指数(RM)的定量关系(QSRR).经最佳变量子集回归建立最佳四元数学模型,传统的相关系数(R2)为0.969,留一法(LOO)的交互验证系数(Q2)为0.943,结果证明具有良好的稳健性及预测能力.根据进入该模型的4个结构参数(wj,E13,E16,E17)可知,影响手性有机酸保留指数的主要因素是分子的二维结构特征(如襒O,—OH,—NH2)和分子的手性特征.综上所述,新建wj及En对手性有机酸的保留指数表征具有合理性与有效性,为预测手性有机酸的保留指数提供一种有效方法.     

Retention behaviors of novel ionic liquid stationary phases and their selectivity for capillary gas chromatography

<正>One chloride-terminated ionic liquid(CTIL) and two hydroxyl-terminated ionic liquids(HTILs) were synthesized and used as stationary phases for capillary gas chromatography(CGC).Molecular interactions of these stationary phases were evaluated by Abraham solvation parameter model,indicating that the CTIL exhibits remarkably strong H-bond basicity and the HTILs possess both H-bond basicity and acidity.The molecular interactions were further confirmed by separation of a complex mixture consisting of ketones,aldehydes,esters,alcohols and aromatic compounds.It was found that the obtained solvation parameters correlate well with the chromatographic performances of the analytes in terms of elution order and resolution.The well correlated relationship between the solvation parameters and the selectivity of the CTIL and HTILs stationary phases is quite helpful in predicting and understanding the retention behaviors of different types of analytes on these stationary phases.