A Predictor-Corrector Approach for the Numerical Solution of Fractional Differential Equations

We discuss an Adams-type predictor-corrector method for the numericalsolution of fractional differential equations. The method may be usedboth for linear and for nonlinear problems, and it may be extended tomulti-term equations (involving more than one differential operator)too.     

Photo and Collision Induced Isomerization of a Cyclic Retinal Derivative: An Ion Mobility Study

A cationic degradation product, formed in solution from retinal Schiff base (RSB), is examined in the gas phase using ion mobility spectrometry, photoisomerization action spectroscopy, and collision induced dissociation (CID). The degradation product is found to be N-n-butyl-2-(β-ionylidene)-4-methylpyridinium (BIP) produced through 6π electrocyclization of RSB followed by protonation and loss of dihydrogen. Ion mobility measurements show that BIP exists as trans and cis isomers that can be interconverted through buffer gas collisions and by exposure to light, with a maximum response at λ = 420 nm.

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Enhancing the Activity of Surface Immobilized Antimicrobial Peptides Using Thiol-Mediated Tethering to Poly(ethylene glycol)

Considering the need for versatile surface coatings that can display multiple bioactive signals and chemistries, the use of more novel surface modification methods is starting to emerge. Thiol-mediated conjugation of biomolecules is shown to be quite advantageous for such purposes due to the reactivity and chemoselectivity of thiol functional groups. Herein, the immobilization of poly(ethylene glycol) (PEG) and antimicrobial peptides (AMPs) to silica colloidal particles based on thiol-mediated conjugation techniques, along with an assessment of the antimicrobial potential of the functionalized particles against Pseudomonas aeruginosa and Staphylococcus aureus is investigated. Immobilization of PEG to thiolated Si particles is performed by either a two-step thiol–ene “photo-click” reaction or a “one-pot” thiol–maleimide type conjugation using terminal acrylate or maleimide functional groups, respectively. It is demonstrated that both immobilization methods result in a significant reduction in the number of viable bacterial cells compared to unmodified samples after the designated incubation periods with the PEG-AMP-modified colloidal suspensions. These findings provide a promising outlook for the fabrication of multifunctional surfaces based upon the tethering of PEG and AMPs to colloidal particles through thiol-mediated biocompatible chemistry, which has potential for use as implant coatings or as antibacterial formulations that can be incorporated into wound dressings to prevent or control bacterial infections.     

Single-crystal to single-crystal structural transformation and photomagnetic properties of a porous iron(II) spin-crossover framework

The porous coordination framework material, Fe(NCS)2(bped)2 x 3EtOH, SCOF-3(Et) (where bped is dl-1,2-bis(4'-pyridyl)-1,2-ethanediol), displays a spin-crossover (SCO) transition that has been stimulated both thermally and by light irradiation. The one-step thermal SCO (70-180 K) is sensitive to the presence of molecular guests, with a more gradual transition (70-225 K) apparent following the desorption of ethanol molecules that hydrogen bond to the spin centers. Additional intraframework hydrogen-bonding interactions stabilize the vacant one-dimensional pore structure of the apohost, SCOF-3, despite a dramatic single-crystal to single-crystal (SC-SC) structural change upon removal of the guests. Comprehensive structural analyses throughout this transformation, from primitive orthorhombic (Pccn) to body-centered tetragonal (I4/mcm), reveal a flexing of the framework and a dilation of the channels, with an accompanying subtle distortion of the iron(II) coordination geometry. Photomagnetic measurements of the light-induced excited spin state trapping (LIESST) effect have been used to assess the degree of cooperativity in this system.     

Analysis of the comparison of in situ measurements made on biological shielding of the BR3 nuclear reactor

Journal of Radioanalytical and Nuclear Chemistry - INSIDER (Improved Nuclear SIte characterization for waste minimization in D&D operations under constrained EnviRonment) was a European...     

Initial vibrational energy distributions determined by infra-red chemiluminescence

The reaction of atomic hydrogen with molecular fluorine produces vibrationally excited hydrogen fluoride with v′ ? 8>. Maximum population is achieved in v′ = 6. It is estimated that 58 per cent of the available energy of reaction is initially present as HF _v′→0 ^?.

Trajectory calculations have been made using various types of modified London-Eyring-Polanyi-Sato (LEPS) surfaces to obtain the vibrational energy level distributions for comparison with experimental results. A general conclusion is that in all cases, the predicted distribution is too narrow. No one surface could simultaneously give an entirely satisfactory prediction of the product vibrational energy distribution, activation energy with related rate constant and reaction enthalpy. It is concluded that a systematic method of selection of the value for D_e ³ for the first ³Σ state will be necessary if a surface is to be transferred between related reactions. A ‘best’ surface is selected and shown to be compatible with the known activation energy and rate constant values for this reaction.