bluuebunny/crossref_metadata_2025_split huggingface dataset:
Path‐integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher‐order trotter factorizations
Authors: Vardi‐Kilshtain Alexandra , Azuri Asaf , Major Dan Thomas 
Published: November 2011

AbstractA convenient approach to compute kinetic isotope effects (KIEs) in condensed phase chemical reactions is via path integrals (PIs). Usually, the primitive approximation is used in PI simulations, although such quantum simulations are computationally demanding. The efficiency of PI simulations may be greatly improved, if higher‐order Trotter factorizations of the density matrix operator are used. In this study, we use a higher‐order PI method, in conjunction with mass‐perturbation, to compute heavy‐atom KIE in the decarboxylation of orotic acid in explicit sulfolane solvent. The results are in good agreement with experiment and show that the mass‐perturbation higher‐order Trotter factorization provides a practical approach for computing condensed phase heavy‐atom KIE. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012
Theoretical calculation about the valence and rydberg excited states of hydrogen cyanide
Authors: Li Bu‐Tong , Li Lu‐Lin , Wu Hai‐Shun 
Published: November 2011

AbstractThe singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space self‐consistent field and completed active space second order perturbation methods with the atomic natural orbital (ANO‐L) basis set. Through calculations of vertical excitation energies, we have probed the transitions from ground state to valence excited states, and further extensions to the Rydberg states are achieved by adding 1s1p1d Rydberg orbitals into the ANO‐L basis set. Four singlet and nine triplet excited states have been optimized. The computed adiabatic energies and the vertical transition energies agree well with the available experimental data and the inconsistencies with the available theoretical reports are discussed in detail. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Application of Impedance Measurement Technology in Distinguishing Different Tea Samples with Ppy/SWCNT Composite Sensing Material
Authors: Roy Prathik , Tsai Te‐Chin , Liang Chi‐Te , Wu Ren‐Jang , Chavalia Murthy 
Published: November 2011

AbstractA six sensor electrode system was developed to distinguish three tea extract samples by using impedance measurement technology. Five of the six sensing electrodes were made of different wt% single walled carbon nanotubes (SWCNT) and electropolymerizedpyrrole over the surface of gold electrodes. The sixth electrode was made by electropolymerizedpyrrole doped with Poly (sodium‐4‐styrenesulfonate). The sensing electrodes were characterized by FT‐IR, Cyclic Voltammetry, and Transmission Electron Microscope. Various concentrations of six tea leaf extracts (3 types) were made and scanned at different frequencies and the best frequency of 100 kHz was chosen. Principal component analysis (PCA) was performed on the signals to show that the signals vary to distinguish each of the tea samples and lead to subsequent classification.
Biosensor with Nano‐gold Particle Modified Pencil Lead Carbon Electrode for Long‐term Glucose Monitoring of Waste Tree Branch Hydrolysis
Authors: Cheng Cheanyeh , Chang Kuo‐Chung , Chena Chi‐Sung , Pijanowska Dorota G. 
Published: November 2011

AbstractA new type electrode was formed by modifying a pencil lead with carbon paste and glucose oxidaselinked nano‐gold particles. The cyclic voltammetric oxidative potential for glucose measurement with the mediator hydroxymethylferrocene was at 0.33 V. During a 45‐day period, the glucose standard addition calibration curve exhibited a wide linear concentration range (0‐33.41 mM) accompanied with good linearity (r2 ≥ 0.9985); the sensitivity of the electrode was larger than 5.00 μA mM‐1 and the limit of detection (LOD) was below 22.3 μM. This glucose sensor electrode was also usable 228 days later. Mannose, galactose and xylitol produced 5‐8% interference and cellobiose, xylose, and arabinose gave 0‐1% interference. The glucose produced from the waste Cinnamomum caphora tree branch fiber hydrolysis was successively analyzed by the electrode for 4 days. The analysis accuracy of the electrode method by the spike experiment was up to 98.6% and the precision of measurement for this method was below 5.3%. The glucose content in the immobilized enzyme hydrolysate of the waste tree branches by the electrode method was comparable to that of the HPLC method.
Fabrication of ZnO Nanorods in One Pot via Solvothermal Method
Authors: Yin Yu‐Tung , Wu Shu‐Han , Chen Ching‐Hsiang , Chen Liang‐Yih 
Published: November 2011

AbstractIn this article, we reported a low temperature solvothermal method to synthesize ZnO nanorods in one pot. In order to study the growth mechanism of ZnO nanorods, various preparative parameters, such as zinc species concentration, the molar concentration ratio of hydroxide [OH‐] to zinc species [Zn2+], and surfactants, have been systematically examined. According to the analysis, the aspect ratio of ZnO nanorods was enlarged with the increase of the concentration ratio of [OH‐] to [Zn2+]. However, the mean diameter only causes subtle change. Additionally, the influence of surfactants was studied by two different kinds of surfactant, ethylenediamine (EDA) and hexadecylamine (HDA). From transmission electron microscopy analysis, the aspect ratio of ZnO nanorods was similar to that without adding surfactant. However, the green emission caused by oxygen defects or others can be omitted while the surfactants were added into the reaction. Herein, the growth mechanism was proposed to relate to the element of coordination polyhedron presented in the interface. When terminal vertex bonds with more growth units, the interface has higher growth rate for the crystal formation. Besides, the reaction medium also affects the growth mechanism of ZnO nanorods. In an alkali medium, the larger hindrance effect of ONa‐ ions at the interface of (0001) and ( 01 1¯ 1¯ ) faces, the growth rates of (0001) and ( 01 1¯ 1¯ ) faces have a great hindrance relative to other crystal faces.
Dye‐sensitized Solar Cells Using ZnO‐nanorod Electrodes
Authors: Huang L. T. , Huang S. R. , Chang M. L. , Wang R. R. , Lin H. C. , Chen M. J. 
Published: November 2011

AbstractWe prepared ZnO‐nanorod electrodes in large‐area (1 cm × 1 cm) dye‐sensitized solar cells (DSSC) on plastic substrates by low‐temperature hydrothermal method. The chemical composition, surface morphology, and crystalline structure of the ZnO nanorods were characterized. The XRD measurement showed that the ZnO nanorods had (0002) prefer orientation. The conversion efficiency was about 0.83% for this large‐area DSSC with the ZnO‐nanorod electrode, indicating that ZnO‐nanorod electrodes fabricated by hydrothermal method are a promising application for plastic dye‐sensitized solar cells.
Forensic Applications of Nanotechnology
Authors: Chen Yung‐fou 
Published: November 2011

AbstractNanotechnology has a great influence on modern technology, just like the development of DNA profiling on biotechnology in the past 50 years. Because of applying knowledge and techniques from natural science, forensic science aims to identify, individualize and evaluate evidence. Evidence will then be used to reconstruct crime scenes, guide investigations and bring criminals to justice. Nanotechnology has been applied towards these purposes. Among the various nanotechnologies, nano‐analysis is most commonly seen in forensic science with instrumentations including transmission electron microscope (TEM), scanning electron microscope (SEM), atomic force microscope (AFM) and Raman microspectroscopy (Micro‐Raman). This paper will introduce the principles of nanotechnology, instrumentations, and known forensic applications. In addition, the toxicity of nanomaterials and future prospects will be discussed.
Thermoresponsive Poly(2‐oxazine)s
Authors: Bloksma Meta M. , Paulus Renzo M. , van Kuringen Huub P. C. , van der Woerdt Friso , Lambermont‐Thijs Hanneke M. L. , Schubert Ulrich S. , Hoogenboom Richard 
Published: November 2011

AbstractThe monomers 2‐methyl‐2‐oxazine (MeOZI), 2‐ethyl‐2‐oxazine (EtOZI), and 2‐n‐propyl‐2‐oxazine (nPropOZI) were synthesized and polymerized via the living cationic ring‐opening polymerization (CROP) under microwave‐assisted conditions. pEtOZI and pnPropOZI were found to be thermoresponsive, exhibiting LCST behavior in water and their cloud point temperatures (TCP) are lower than for poly(2‐oxazoline)s with similar side chains. However, comparison of poly(2‐oxazine) and poly(2‐oxazoline)s isomers reveals that poly(2‐oxazine)s are more water soluble, indicating that the side chain has a stronger impact on polymer solubility than the main chain. In conclusion, variations of both the side chains and the main chains of the poly(cyclic imino ether)s resulted in a series of distinct homopolymers with tunable TCP.
Relevance of protein fermentation to gut health
Authors: Windey Karen , De Preter Vicky , Verbeke Kristin 
Published: November 2011

AbstractIt is generally accepted that carbohydrate fermentation results in beneficial effects for the host because of the generation of short chain fatty acids, whereas protein fermentation is considered detrimental for the host's health. Protein fermentation mainly occurs in the distal colon, when carbohydrates get depleted and results in the production of potentially toxic metabolites such as ammonia, amines, phenols and sulfides. However, the effectivity of these metabolites has been established mainly in in vitro studies. In addition, some important bowel diseases such as colorectal cancer (CRC) and ulcerative colitis appear most often in the distal colon, which is the primary site of protein fermentation. Finally, epidemiological studies revealed that diets rich in meat are associated with the prevalence of CRC, as is the case in Western society. Importantly, meat intake not only increases fermentation of proteins but also induces increased intake of fat, heme and heterocyclic amines, which may also play a role in the development of CRC. Despite these indications, the relationship between gut health and protein fermentation has not been thoroughly investigated. In this review, the existing evidence about the potential toxicity of protein fermentation from in vitro animal and human studies will be summarized.
Network flow methods for electoral systems
Authors: Pukelsheim Friedrich , Ricca Federica , Simeone Bruno , Scozzari Andrea , Serafini Paolo 
Published: November 2011

AbstractResearchers in the area of electoral systems have recently turned their attention to network flow techniques with the aim to resolve certain practically relevant problems arising in this area. The aim of this paper is to review some of this work, showing the applicability of these techniques even to problems of a very different nature. Major emphasis will be placed on “biproportional apportionment,” a problem that frequently arises in proportional electoral systems, but which in some countries is still ill‐solved, or not dealt with rigorously, notwithstanding the availability of several sound solution procedures and their concrete application in some real‐life elections. Besides biproportional apportionment, we shall discuss applications of network flows to problems such as vote transitions and political districting. Finally, we address the so‐called “give‐up problem,” which arises in the current elections for the Italian Parliament. It is related to the possible assignment of seats to multiple winners of a given party. Based on the results and techniques presented in this article, it is fair to state that network flow models and algorithms are indeed very flexible and effective tools for the analysis and the design of contemporary electoral systems. © 2011 Wiley Periodicals, Inc. NETWORKS, 2012
Improving an interior‐point algorithm for multicommodity flows by quadratic regularizations
Authors: Castro Jordi , Cuesta Jordi 
Published: November 2011

AbstractOne of the best approaches for some classes of multicommodity flow problems is a specialized interior‐point method that solves the normal equations by a combination of Cholesky factorizations and preconditioned conjugate gradient. Its efficiency depends on the spectral radius—in [0,1)—of a certain matrix in the definition of the preconditioner. In a recent work, the authors improved this algorithm (i.e., reduced the spectral radius) for general block‐angular problems by adding a quadratic regularization to the logarithmic barrier. This barrier was shown to be self‐concordant, which guarantees the convergence and polynomial complexity of the algorithm. In this work, we focus on linear multicommodity problems, a particular case of primal block‐angular ones. General results are tailored for multicommodity flows, allowing a local sensitivity analysis on the effect of the regularization. Extensive computational results on some standard and some difficult instances, testing several regularization strategies, are also provided. These results show that the regularized interior‐point algorithm is more efficient than the nonregularized one. From this work it can be concluded that, if interior‐point methods based on conjugate gradients are used, linear multicommodity flow problems are most efficiently solved as a sequence of quadratic ones. © 2011 Wiley Periodicals, Inc. NETWORKS, 2012
Recoverable robust shortest path problems
Authors: Büsing Christina 
Published: November 2011

AbstractIn this article, we investigate two different recoverable robust (RR) models to deal with cost uncertainties in a shortest path problem. RR extends the classical concept of robustness to deal with uncertainties by incorporating limited recovery actions after the full data are revealed. Our first model focuses on the case where the recovery actions are quite restricted: after a simple path is fixed in the first stage, in the second stage, after all data are revealed, any path containing at most k new arcs may be chosen. Thus, the parameter k can be interpreted as a mediator between robust optimization—no changes allowed—and optimization on the fly—an arbitrary solution can be chosen. Considering three classical scenario sets, which model uncertainties in the cost function, we show that this new problem is strongly NP‐hard in all these cases and is not approximable, unless P = NP. This is in contrast to the robust shortest path problem, where, for example, an optimal solution can be computed efficiently for interval and Γ ‐scenarios. For series‐parallel graphs and interval scenarios, we present a polynomial time algorithm for this RR setting. In our second model, the recovery set, that is, the set of paths selectable in the second stage is not limited, but deviating from the previous choice comes at extra cost. Thus, a path chosen in the first stage produces renting costs modeled as an α ‐fraction of the scenario cost. For an arc taken in the second stage, the remaining cost needs to be paid in addition to some extra inflation cost modeled by a β ‐fraction of the scenario cost, if the arc was not reserved beforehand. The complexity status of this problem is similar to the robust case. Yet, for Γ ‐scenarios, the problem is again strongly NP ‐hard, but can be approximated with a
\documentclass{article}\usepackage{mathrsfs, amsmath, amssymb}\pagestyle{empty}\begin{document}$\min\{2+\beta,\frac{1}{\alpha}\}$\end{document}
factor. © 2011 Wiley Periodicals, Inc. NETWORKS, 2012
Molecular diversity of the telson and venom components from Pandinus cavimanus (Scorpionidae Latreille 1802): Transcriptome, venomics and function
Authors: Diego‐García Elia , Peigneur Steve , Clynen Elke , Marien Tessa , Czech Lene , Schoofs Liliane , Tytgat Jan 
Published: November 2011

AbstractVenom from the scorpion Pandinus cavimanus was obtained by electrical stimulation of the telson (stinger). Total venom was toxic to crickets at 7–30 μg and a paralysis or lethal effect was observed at 30 μg of venom (death at 1.5 μg/mg of cricket). Electrophysiological analyses showed cytolytic activity of total venom on oocytes at 7 μg. HPLC allowed separation of the venom components. A total of 38 fractions from total venom were tested on voltage‐gated Na+ and K+ channels. Some fractions block K+ currents in different degrees. By using MS analysis, we obtained more than 700 different molecular masses from telson and venom fractions (by LC‐MS/MS and MALDI‐TOF MS analyses). The number of disulfide bridges of the telson components was determined. A cDNA library from P. cavimanus scorpion was constructed and a random sequencing screening of transcripts was conducted. Different clones were obtained and were analyzed by bioinformatics tools. Our results reveal information about new genes related to some cellular processes and genes involved in venom gland functions (toxins, phospholipases and antimicrobial peptides). Expressed sequence tags from venom glands provide complementary information to MS and reveal undescribed components related to the biological activity of the venom.
Phos‐tag SDS‐PAGE systems for phosphorylation profiling of proteins with a wide range of molecular masses under neutral pH conditions
Authors: Kinoshita Eiji , Kinoshita‐Kikuta Emiko , Koike Tohru 
Published: November 2011

AbstractWe have previously reported a neutral‐pH gel system buffered with Bis‐Tris hydrochloride (Bis‐Tris–HCl) in Zn2+–Phos‐tag SDS‐PAGE for advanced profiling of phosphoproteins with molecular masses of 10–200 kDa. In the current work, we describe characteristics of two neutral‐pH gel systems, Bis‐Tris–HCl and Tris–acetic acid (Tris–AcOH), based on comparative studies of the separation of a wide range of proteins with molecular masses from 10 to 350 kDa. For 10–200 kDa cellular proteins, the Bis‐Tris–HCl system showed a higher resolving power in a 2‐D fluorescence DIGE analysis of certain phosphoproteins, e.g. histone H3 (15 kDa) and elongation factor 2 (95 kDa). Furthermore, there was a large difference in the 1‐D migration patterns of phosphorylated species of extracellular signal‐regulated kinases 1 and 2 (ERK1/2, 44/42 kDa), which arise from changes in the phosphorylation status of the Thr‐202 and Tyr‐204, in the two buffer systems at the same concentration of Zn2+–Phos‐tag. In contrast, shifts in the mobility of various phosphorylated species of a high‐molecular‐mass protein, ataxia telangiectasia‐mutated kinase (ATM, 350 kDa), could only be detected in the Tris–AcOH system with a 3% w/v polyacrylamide gel strengthened with 0.5% w/v agarose.
Chemical Approaches toward Graphene‐Based Nanomaterials and their Applications in Energy‐Related Areas
Authors: Luo Bin , Liu Shaomin , Zhi Linjie 
Published: November 2011

AbstractA ‘gold rush’ has been triggered all over the world for exploiting the possible applications of graphene‐based nanomaterials. For this purpose, two important problems have to be solved; one is the preparation of graphene‐based nanomaterials with well‐defined structures, and the other is the controllable fabrication of these materials into functional devices. This review gives a brief overview of the recent research concerning chemical and thermal approaches toward the production of well‐defined graphene‐based nanomaterials and their applications in energy‐related areas, including solar cells, lithium ion secondary batteries, supercapacitors, and catalysis.
Atomicity failure and the retrenchment atomicity pattern
Authors: Banach Richard , Jeske Czesław , Hall Anthony , Stepney Susan 
Published: November 2011

Abstract

The issues surrounding the question of atomicity, both in the past and nowadays, are briefly reviewed, and a picture of an ACID (atomic, consistent, isolated, durable) transaction as a refinement problem is presented. An example of a simple air traffic control system is introduced, and the discrepancies that can arise when read-only operations examine the state at atomic and finegrained levels are handled by retrenchment. Non-ACID timing aspects of the ATC example are also handled by retrenchment, and the treatment is generalised to yield the Retrenchment
Atomicity Pattern
. The utility of the pattern is confirmed against a number of different case studies. One is the Mondex Electronic Purse, its protocol treated as a conventional atomic transaction. Another is the recovery protocol of Mondex, viewed as a compensated transaction (leading to the view that compensated transactions in general fit the pattern). A final one comprises various unruly phenomena occurring in the implementations of software transactional memory systems, which can frequently display non-ACID behaviour. In all cases the
Atomicity Pattern
is seen to perform well.
Model checking RAISE applicative specifications
Authors: Perna Juan I. , George Chris 
Published: November 2011

AbstractEnsuring the correctness of a given software component has become a crucial aspect in software engineering and model checking provides an almost fully automatic way of achieving this goal. Due to the scalability problems of the model checking technique, it has become popular to apply it at early stages in the development process, when the size of the model is much smaller than the final code. Properties proved in this way can be shown to hold at the implementation level provided that the final code refines the original specification. In this paper we focus on the main issues for adding model checking functionality to the RAISE specification language (RSL) and present the semantic foundations of our current approach for doing so. We also describe a way to use model checking to verify RAISE confidence conditions, ensuring the soundness and completeness of the results checked in this way. We then present the most interesting details of the implementation of a tool that follows the described approach. Finally, we illustrate the application of the technique with two case studies: a Digital Multiplexed Radio Telephone System and the Mondex electronic purse.
Pancreaticogastrostomy: a pancreas‐transfixing method with duct‐to‐mucosa anastomosis (with video)
Authors: Takao Sonshin , Shinchi Hiroyuki 
Published: November 2011

AbstractPancreatic fistula still remains a persistent problem after pancreaticoduodenectomy. We have devised a pancreas‐transfixing suture method of pancreaticogastrostomy with duct‐to‐mucosa anastomosis. This technique is simple and reduces the risk of pancreatic leakage by decreasing the risk of suture injury of the pancreas and by embedding the transected stump into the wall of the stomach. This novel technique of pancreaticogastrostomy is an effective reconstructive procedure following pancreaticoduodenectomy, especially for patients with a soft and fragile pancreas.