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Surface and Interface Analysis

Organic ion yield enhancement in secondary ion mass spectrometry using water vapour injection

Published: 15 May 2012

Author(s): T. Mouhib, A. Delcorte, C. Poleunis, P. Bertrand

The effects of water (H2O) and deuterated water (D2O) vapour, injected closely to the analyzed surface at relatively high pressure, on the enhancement of the ion yield in secondary ion mass spectrometry (SIMS) was investigated for a set of organic samples. The results show that the same signal enhancements occurred either upon Ga+ or C60+ bombardment. In addition, the increase of H2O vapour pressure during the bombardment causes a specific...

Surface and Interface Analysis

ToF‐SIMS imaging of a polymer microarray prepared using ink‐jet printing of acrylate monomers

Published: 15 May 2012

Author(s): Adam D. Celiz, Andrew L. Hook, David J. Scurr, Daniel G. Anderson, Robert Langer, Martyn C. Davies, Morgan R. Alexander

Polymer microarrays are a powerful sample format for high‐throughput materials discovery. We describe a polymer microarray prepared via ink‐jet printing for the purpose of screening novel biomaterials. Ink‐jet printing has advantages over other printing techniques including avoiding contact with the surface, preventing damage to fragile substrates, and the control of the drop volume to control the amount of material deposited. We...

Asia-Pacific Journal of Chemical Engineering

COATING DIE DESIGN FOR SUSPENSIONS

Published: 15 May 2012

Author(s): Yu‐Yan Lin, Ping‐Yao Wu, Ta‐Jo Liu, Tong C. Hsu, Carlos Tiu

ABSTRACT A novel idea was proposed to the design of a coating die for delivering suspensions. In addition to considering the lateral flow uniformity of the liquid sheet, particle sedimentation is also avoided by maintaining high shear rates inside the die. Only two shims are designed to deliver the coating suspensions, and these two shims are easy to make and flexible for replacement. Two theoretical tools were developed for die...

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International Journal of Quantum Chemistry

Tropospheric degradation of ethylene glycol monovinyl and divinyl ethers: A mechanistic and kinetic study

Published: 15 May 2012

Author(s): Alexander Pérez de la Luz, Cristina Iuga, Juan Raúl Alvarez‐Idaboy, Elba Ortíz, Annik Vivier‐Bunge

Abstract In this work, we have performed a theoretical study on the mechanisms and kinetics of the •OH initiated oxidation of selected ethylene glycol vinyl ethers, using quantum chemistry and computational kinetics methods. We have found that the main reaction path is the •OH‐addition to vinyl double bonds, and especially to the vinyl terminal carbon atom. Branching ratios for addition at C1 are larger than 94%. Although divinyl ethers could be expected...

International Journal of Quantum Chemistry

Ionization and double‐excitations within the framework of the G ‐particle‐hole hypervirial equation method

Published: 15 May 2012

Author(s): Carmela Valdemoro, Diego R. Alcoba, Luis M. Tel

Abstract Recently, through the use of one‐electron excitation operators, the set of low‐lying excited states of several electronic systems was obtained within the framework of the Hermitian Operator method combined with the G‐particle‐hole Hypervirial equation method [Valdemoro et al., J. Math. Chem. 2012, 50, 492]. The main aim of this article is to extend our study by including higher‐order excitations as well as extended ionization and...

International Journal of Quantum Chemistry

The molecular structure of AgBr ₂ and AgBr ₂ ⁺ . A benchmark CASSCF, CASPT2, and averaged coupled pair functional study

Published: 15 May 2012

Author(s): A. Ramírez‐Solís

Abstract The ground states of AgBr2 and AgBr2+ have been predicted to be 2B2 and 1A1 bent structures (θ = 67° and θ = 47°, respectively) using complete active space self‐consistent field (CASSCF) and multireference second order perturbation theory (J. Chem. Phys., 1999, 111, 8925). Because CuF2, CuCl2, and AgCl2 are known to be linear, the ground states of AgBr2 and AgBr2+ have been studied through benchmark ab initio CASSCF(21,15), multireference...

International Journal of Quantum Chemistry

A symmetry adapted approach to the dynamic Jahn‐Teller problem: Application to mixed‐valence polyoxometalate clusters with keggin structure

Published: 15 May 2012

Author(s): Boris Tsukerblat, Andrew Palii, Juan M. Clemente‐Juan, Alejandro Gaita‐Ariño, Eugenio Coronado

Abstract In this article, we present a symmetry‐adapted approach aimed to the accurate solution of the dynamic vibronic problem in large scale Jahn‐Teller (JT) systems. The algorithm for the solution of the eigen‐problem takes full advantage of the point symmetry arguments. The system under consideration is supposed to consist of a set of electronic levels mixed by the active JT and pseudo JT vibrational modes. Applying the...

International Journal of Quantum Chemistry

An Ill‐posed inverse problem in enzymatic kinetics: Jack‐Bean urease denaturation by an anionic surfactant

Published: 15 May 2012

Author(s): E. Borges, D. C. Menezes, J. P. Braga

Abstract A neural network procedure is applied to solve an ill‐posed inverse problem in chemical kinetics relevant to chemical and biological areas; calculation of rate constants for the jack‐bean urease denaturation by an anionic surfactant agent from experimental enzyme concentrations. The efficiency of the algorithm proposed is compared with the Simplex and the Levenberg–Marquardt techniques, often used in nonlinear regression...

Chemical Biology & Drug Design

The Chemical Tuning of a Weak Zinc Binding Motif for Histone Deacetylase Using Electronic Effects

Published: 15 May 2012

Author(s): Patrick McCarren, Michelle L. Hall, Lewis Whitehead

The hydroxamic acid moiety is an effective metal‐binding warhead for a variety of metalloenzyme targets of interest in drug‐discovery. For the zinc‐containing histone deacetylase enzymes in particular, this chemical group has been widely incorporated and studied in the clinic. An alternative chemical functionality for binding zinc is the α‐aminocarbonyl motif, which has been shown to bind to histone deacetylase enzymes. The current...

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Journal of Physical Organic Chemistry

Effects of acidity and emulsifier concentration on the distribution of vitamin C in a model food emulsion

Published: 15 May 2012

Author(s): María José Pastoriza‐Gallego, Sonia Losada‐Barreiro, Carlos Bravo‐Díaz

We have analyzed the effects of acidity and emulsifier concentration on the distribution of ascorbic acid or vitamin C (VC) in a model emulsion prepared by mixing octane, acidic (HCl) water and the non‐ionic surfactant hexaethyleneglycol monododecyl ether (C12E6). VC is oil insoluble, and only the partition constant between the interfacial and aqueous regions (PWI) is needed to describe its distribution within the emulsion. The PWI values are...

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