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61.
The previously proposed flat 2,6-diauro-1,5-naphthyridine polymers were bent to closed rings with up to 12 monomers. Their bending energies and lowest in-plane deformation frequencies were calculated at the DFT level using quasirelativistic pseudopotentials for gold. The ring-formation energies were compared with those for polyacene rings and found to be of the same order of magnitude, suggesting sufficient stability for the predicted polyauronaphthyridines. As function of the ring radius, r, the frequencies and deformation energies were shown to behave as r(-2) and r(-1), respectively. The molecules thus behave as classical elastic bodies. 相似文献
62.
63.
Molecular dynamics simulations of hexapeptides TFDWMK and LFPWMR; the highly conserved regions of Hox proteins Hox B1 and Hox B8, respectively, are carried out starting from extended structures to investigate their conformational space in water solution. In addition, we have studied TADWMK and TADAMK, where the aromatic residues Phenylalanine and Tryptophan were successively substituted for Alanine to investigate effects from the presence/absence of aromatic amino acids and interactions between them to folding behavior. The backbone of the hexapeptides in all simulations folds to a similar conformation found in experimental studies in solution. Intramolecular, hydrophobically driven interactions between the aromatic residues and internal hydrogen bonds are found to stabilize the conformations. 相似文献
64.
Pekka Juusola Pentti Minkkinen Lasse Leino Jarmo K. Laihia 《Monatshefte für Chemie / Chemical Monthly》2007,138(10):951-965
Summary. (E)- and (Z)-Urocanic acids are endogenous chemicals in the normal mammalian skin. The first and the second thermodynamic dissociation
constants (pK
a1 and pK
a2) of urocanic acid isomers were determined using UV spectrophotometry in aqueous solutions. The values with standard deviation
(pK
a1 = 3.43 ± 0.12 and pK
a2 = 5.80 ± 0.04) and (pK
a1 = 2.7 ± 0.3 and pK
a2 = 6.65 ± 0.04) were obtained to (E)- and (Z)-urocanic acids, respectively. The second dissociations were studied also by potentiometric titration in aqueous sodium chloride
solutions up to the isotonic salt concentration (0.154 mol dm−3), and the second thermodynamic dissociation constants as well as activity parameters for both isomers were determined at
temperature 25°C and for (E)-urocanic acid also at 37°C. The obtained pK
a2 values were close to those found by UV spectrophotometry. The equations for the calculation of the second stoichiometric
dissociation constants of urocanic acid isomers on molality and molarity scale in aqueous sodium chloride solutions were derived.
The obtained pK
a1 and pK
a2 values for (Z)-urocanic acid appear to be essentially lower than some previously reported values in literature.
An erratum to this article is available at . 相似文献
65.
Grégoire C. Gschwend Astrid Olaya Pekka Peljo Hubert H. Girault 《Current Opinion in Electrochemistry》2020
Charge transfer phenomena at the interface between two immiscible electrolyte solutions (ITIES) are electrochemical reactions taking place in soft media. Owing to their liquid nature, the ITIES shows a large panel of electrochemical reactions including electron transfer reactions, ion transfer reactions, coupled electron–ion transfer reactions or biomimetic redox reactions. Nevertheless, the mechanisms by which these reactions proceed are yet to be fully understood. The goal of this short review is to summarise the work accomplished over the past decades towards the elucidation of the structure and reactivity at the ITIES, highlighting the main questions still to be answered. 相似文献
66.
Analysis of electrically conductive silver ink on stretchable substrates under tensile load 总被引:1,自引:0,他引:1
Sari Merilampi Toni Bjrninen Veikko Haukka Pekka Ruuskanen Leena Ukkonen Lauri Sydnheimo 《Microelectronics Reliability》2010,50(12):2001-2011
Electrical conductors were printed by the screen printing method on stretchable PVC substrates and on fabrics. Polymer thick film silver ink was used as the conductive medium. The electrical performance and the structure of the ink film were investigated in unloaded conditions and under strain. In addition, the ink film morphology was examined. The goal of this study was to provide information for developing a strain sensor for large strain levels using the materials under investigation. An additional aim was to assist the integration of electronics into other structures. The results showed that strain sensitive structures can be made using the materials selected for this study and these materials provide an opportunity to develop strain sensors. The structures also tolerated large strain levels and thus they can be integrated into other materials which are exposed to strain. 相似文献
67.
The notion of coexistence of quantum observables was introduced to describe the possibility of measuring two or more observables together. Here we survey the various different formalisations of this notion and their connections. We review examples illustrating the necessary degrees of unsharpness for two noncommuting observables to be jointly measurable (in one sense of the phrase). We demonstrate the possibility of measuring together (in another sense of the phrase) noncoexistent observables. This leads us to a reconsideration of the connection between joint measurability and noncommutativity of observables and of the statistical and individual aspects of quantum measurements. 相似文献
68.
We investigate a novel concept to efficiently generate multiphoton induced fluorescence from organic molecules. The concept is based on frustrating the energy transfer between a fluorescent donor and one or more acceptors in conjugated molecules. The nonlinearity is not based on higher order molecular susceptibilities but entirely on their linear properties. Therefore, in contrast to nonresonant multiphoton absorption, this method does not require high local intensities. Likewise, the production of visible fluorescence does not require an infrared excitation wavelength. Hence, when applied to scanning microscopy this property is predicted to increase spatial resolution. Instead of the ∼10 GW/cm2 required in non-resonant multiphoton excitation, focal intensities ∼10 MW/cm2 are expected to produce an equally strong nonlinear signal. The predicted resolution is up to 30% greater than that of an ideal confocal microscope operating at the same fluorescence wavelength. The resolution improvement over non-resonant two-photon absorption microscopes is about two-fold in all directions. 相似文献
69.
Mikko Voutilainen Paul Sardini Marja Siitari-Kauppi Pekka Kek?l?inen Vesa Aho Markko Myllys Jussi Timonen 《Transport in Porous Media》2013,96(2):319-336
Numerical time-domain-diffusion simulations were used for studying the diffusion behavior of tracer molecules in rock matrix with homogeneous and heterogeneous porosity. As the heterogeneous sample in these simulations, a 3D tomographic image of altered tonalite was used, in which the mineral components and the pores resolved by X-ray microtomography were represented by their respective intragranular porosities determined previously by the 14C-PMMA method. The apparent diffusion coefficient of a tracer in altered tonalite was determined experimentally, and was then used in the simulations. In the altered tonalite analyzed, inclusion of heterogeneity in the porosity increased the diffusion coefficient by 16 %. Altered and pristine feldspar was the main mineral component in the sample (72 %), and it also provided the dominant contribution to tracer diffusion, explaining alone 52 % of the diffusion coefficient. The large pores resolved by microtomography (6 %) and altered and pristine mica (22 %) gave an equal contribution to the diffusion coefficient. The simulation method applied was also validated by comparing the results to both an analytical and a numerical solution to the diffusion equation in a homogenous medium. In addition, the method was compared to discrete-time random-walk simulations in the case of randomly placed overlapping spheres. 相似文献
70.
Let be a domain. Suppose that f ∈ W1,1loc(Ω,R2) is a homeomorphism such that Df(x) vanishes almost everywhere in the zero set of Jf. We show that f-1 ∈ W1,1loc(f(Ω),R2) and that Df−1(y) vanishes almost everywhere in the zero set of Sharp conditions to quarantee that f−1 ∈ W1,q(f(Ω),R2) for some 1<q≤2 are also given. 相似文献