The structure of the gas-phase tyrosine–glycine dipeptide

The structural preferences of the neutral dipeptide Tyr–Gly have been investigated using a hierarchical selection scheme. This scheme consists of a hierarchy of increasingly more accurate electronic structure methods (single-point HF/3-21G* energy calculation, HF/3-21G* geometry optimization, B3LYP/6-31+G* geometry optimization, MP2/6-31+G* single-point energy calculation, and MP2/6-31+G* geometry optimization). The conformers are sorted according to their single-point or optimized energy, and only the most stable conformers according to one level are taken through to the next level of calculation. The defining structural characteristics in the 20 most stable Tyr–Gly conformers are the presence or absence of a folded arrangement of the peptide backbone (‘book’) and an OH···O hydrogen bond between the C-terminal hydroxyl group and the carbonyl oxygen of tyrosine (‘OHO’). The most stable conformer is of the book/OHO type. MP2 geometry optimization significantly alters the structure of the book-type conformers, increasing their degree of foldedness. Thus, care has to be taken when applying standard density functionals like B3LYP in structural studies of peptides with aromatic side chains.     

Fast Decomposition of Three-Component Spectra of Fluorescence Quenching by White and Grey Methods of Data Modeling

‘White’ and ‘grey’ methods of data modeling have been employed to resolve the heterogeneous fluorescence from a fluorophore mixture of 9-cyanoanthracene (CNA), 10-chloro-9-cyanoanthracene (ClCNA) and 9,10-dicyanoanthracene (DCNA) into component individual fluorescence spectra. The three-component spectra of fluorescence quenching in methanol were recorded for increasing amounts of lithium bromide used as a quencher. The associated intensity decay profiles of differentially quenched fluorescence of single components were modeled on the basis of a linear Stern-Volmer plot. These profiles are necessary to initiate the fitting procedure in both ‘white’ and ‘grey’ modeling of the original data matrices. ‘White’ methods of data modeling, called also ‘hard’ methods, are based on chemical/physical laws expressed in terms of some well-known or generally accepted mathematical equations. The parameters of these models are not known and they are estimated by least squares curve fitting. ‘Grey’ approaches to data modeling, also known as hard-soft modeling techniques, make use of both hard-model and soft-model parts. In practice, the difference between ‘white’ and ‘grey’ methods lies in the way in which the ‘crude’ fluorescence intensity decays of the mixture components are estimated. In the former case they are given in a functional form while in the latter as digitized curves which, in general, can only be obtained by using dedicated techniques of factor analysis. In the paper, the initial values of the Stern-Volmer constants of pure components were evaluated by both ‘point-by-point’ and ‘matrix’ versions of the method making use of the concept of wavelength dependent intensity fractions as well as by the rank annihilation factor analysis applied to the data matrices of the difference fluorescence spectra constructed in two ways: from the spectra recorded for a few excitation lines at the same concentration of a fluorescence quencher or classically from a series of the spectra measured for one selected excitation line but for increasing concentration of the quencher. The results of multiple curve resolution obtained by all types of the applied methods have been scrutinized and compared. In addition, the effect of inadequacy of sample preparation and increasing instrumental noise on the shape of the resolved spectral profiles has been studied on several datasets mimicking the measured data matrices.

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Cosmic-Ray Muon Tomography Setup: Long-Term Life of Drift Tube Chambers

Physics of Atomic Nuclei - For investigation of the cosmic muon scattering tomography (MST) concept at NRC ‘‘Kurchatov Institute’’—IHEP the large-scale setup has been...     

Primary Cosmic Ray Energy Spectrum Above the ‘‘Knee’’ Measured with PRISMA-32 Array

Physics of Atomic Nuclei - PRISMA-32 (PRImary Spectrum Measurement Array) is working since 2012 in the Scientific & Educational Center NEVOD (NRNU ‘‘MEPhI’’,...     

Measurements of Cosmic Ray Muon Distributions with IceTop and IceCube

Physics of Atomic Nuclei - The IceTop detector is the surface component of the IceCube Observatory: an array of 81 ‘‘stations’’ of two frozen water tanks. Each tank contains...     

钼铁硫原子簇化合物的合成与结构化学Ⅲ*以Fe(SR)6为桥的双立方烷化合物的磁学研究

以Fe(SR)₆为桥的系列钼铁硫双立方烷化合物(Et₄N)₄[(MoFe₃S₄(SR)₃)₂Fe(SR)₆],R=ph,o-tol,m-tol和p-tol的磁极矩和¹H-NMR数据作了报导和分析,并与类似的化合物作比较,讨论了它们的电子结构和磁结构。在类立方烷单元[MoFe₃S₄]中未配对电子有明显的离域性,过渡金属原子之间有很强的反铁磁偶合作用。整个分子形成三个基本上相互独立的磁性中心。     

The interaction between first excited state hydrogen atoms and a different non-degenerate atom: an example of second-order resonance forces

The interaction of a first excited state hydrogen atom with a different non-degenerate atom is considered in the R ^-1 multiple approximation. The interaction energies for the Π states arising from this interaction have the form usually associated with second-order dispersion energies while those for the Σ states behave quite differently as a function of R. Because of a second-order ‘resonance within one molecule effect’ the second-order Σ-state energies do not possess single R ^-1 expansions that are formally valid for all values of R consistent with the multipole treatment. The expansions of these Σ-state energies, that are valid for ‘small’ R, contain terms varying as both even and odd powers of R ^-1; the lead R ^-7 ‘odd’ term competes strongly with the usual R ^-6 dispersion energy. The expansions that are valid for ‘large’ R contain terms varying as even powers of R ^-1 only and usually have little physical meaning. The He(¹S)-H(n=2) interaction is considered as a specific example of these results and the interaction energies for this system are evaluated through O(R ^-8) by using one-centre pseudostate methods. The general significance of the results is also discussed briefly.     

‘Guest–host’ effect in liquid crystal mixtures

The most important goal of our research is to show the influence of the ‘guest’ (bent-core mesogen, 1,3-phenyldicarboxylatebis{4-[(4-octylbenzoyl)sulphanyl]phenyl} [IFOS8], banana-shaped liquid crystal [BLC]) on the ‘host’ (calamitic liquid crystal [CLC], (S)-(+)-1-methylheptyloxybiphenyl-(4-n-octylphenyl)thiobenzoate [MHOBS8]), on the stability and the destabilization of the antiferroelectric B2 and the ferroelectric smectic C* (SmC*) phases, and change of the temperature ranges of other phases in the binary liquid crystal mixtures. This work is focused on polymorphism of three new binary liquid crystal mixtures, exhibiting a ‘guest–host’ (guest liquid crystal–host liquid crystal [GH-LC]) effect. MHOBS8 has, among others, a ferroelectric SmC* phase, and IFOS8 assumes the B2 phase with antiferroelectric properties. The observed properties of the mixtures, such as variation of the phase transition temperatures, spontaneous polarization, tilt angle and switching time, are characteristic of a ‘guest–host’ mixture. The influence of BLC on the character of the interactions within the CLC host is discussed, with particular attention paid to electro-optical properties of the GH-LC mixtures.     

Effect of biomimetic non-smooth unit morphology on thermal fatigue behavior of H13 hot-work tool steel

The thermal fatigue behavior of hot-work tool steel processed by a biomimetic coupled laser remelting process gets a remarkable improvement compared to untreated sample. The ‘dowel pin effect’, the ‘dam effect’ and the ‘fence effect’ of non-smooth units are the main reason of the conspicuous improvement of the thermal fatigue behavior. In order to get a further enhancement of the ‘dowel pin effect’, the ‘dam effect’ and the ‘fence effect’, this study investigated the effect of different unit morphologies (including ‘prolate’, ‘U’ and ‘V’ morphology) and the same unit morphology in different sizes on the thermal fatigue behavior of H13 hot-work tool steel. The results showed that the ‘U’ morphology unit had the optimum thermal fatigue behavior, then the ‘V’ morphology which was better than the ‘prolate’ morphology unit; when the unit morphology was identical, the thermal fatigue behavior of the sample with large unit sizes was better than that of the small sizes.     

The use of fast field cycling to evaluate the time domain relaxation of starches from tropical fruit seeds

ABSTRACT

A proton NMR relaxation study of the molecular dynamics in flour samples of ‘Eugenia uniflora’ (‘Pitanga’), ’Citrus reticulate’ (‘Tangerine’), ‘Prunus persica’ (‘Peach’), ‘Vitis vinifera’ (‘Grape’), and ‘Cucumis melo’ (‘Honeydew melon’) seeds is presented. The spin–lattice relaxation time was obtained over a broad frequency range from 100?kHz to 100?MHz using both conventional and fast field-cycling NMR techniques. This relaxometry study made possible a comparison between the molecular dynamics behaviour of starch from different fruit seeds and from potatoes. I was possible to conclude that the spin–lattice dispersion presents slightly differences for all samples, in particular at low frequencies. All relaxation dispersions could be well interpreted in terms of power-law relaxation models and domains with different power-law relaxation exponents. For the Peach seeds flour the relaxation dispersion at low frequencies was very similar to that observed for potato’s starch incorporated with 5% organoclay Viscogel B8 nanoparticles.     

On the active periods of nonlinear Shot Noise

We study the temporal ‘on-and-off’ structure of the recently introduced nonlinear Shot Noise model [I. Eliazar, J. Klafter, PNAS 102 (2005) 13779; I. Eliazar, J. Klafter, Nonlinear shot noise: Lévy, Noah, & Joseph, Physica A (2006), to appear], in which: (i) shots of random magnitudes ‘bombard’ a system stochastically in time; (ii) the magnitudes of ‘incoming’ shots decay to zero nonlinearly; and, (iii) the overall effect of the shots on the system is additive. When the shot-inflow and shot-decay satisfy certain conditions, the resulting Shot Noise alternates randomly between ‘active periods’ (in which the noise is ‘on’) and ‘silent periods’ (in which noise is ‘off’).The statistical properties of the ‘active’ and ‘silent’ periods are analyzed, and the resulting ‘on-and-off’ Shot Noise structure is explored. Explicit formulae for means, variances, Laplace transforms, and other statistics are derived in closed-form. Based on this analysis, Shot Noise systems are categorized into three classes: transient, null-recurrent, and recurrent; and, these classes are characterized both analytically and probabilistically. Within the null-recurrent class, systems whose ‘active periods’ are governed by heavy-tailed probability distributions are further characterized.     

Testing Quantum Models of Conjunction Fallacy on the World Wide Web

The ‘conjunction fallacy’ has been extensively debated by scholars in cognitive science and, in recent times, the discussion has been enriched by the proposal of modeling the fallacy using the quantum formalism. Two major quantum approaches have been put forward: the first assumes that respondents use a two-step sequential reasoning and that the fallacy results from the presence of ‘question order effects’; the second assumes that respondents evaluate the cognitive situation as a whole and that the fallacy results from the ‘emergence of new meanings’, as an ‘effect of overextension’ in the conceptual conjunction. Thus, the question arises as to determine whether and to what extent conjunction fallacies would result from ‘order effects’ or, instead, from ‘emergence effects’. To help clarify this situation, we propose to use the World Wide Web as an ‘information space’ that can be interrogated both in a sequential and non-sequential way, to test these two quantum approaches. We find that ‘emergence effects’, and not ‘order effects’, should be considered the main cognitive mechanism producing the observed conjunction fallacies.     

Brick walls and AdS/CFT

We discuss the relationship between the bulk-boundary correspondence in Rehren’s algebraic holography (and in other ‘fixed-background’, QFT-based, approaches to holography) and in mainstream string-theoretic ‘Maldacena AdS/CFT’. Especially, we contrast the understanding of black-hole entropy from the point of view of QFT in curved spacetime—in the framework of ’t Hooft’s ‘brick wall’ model—with the understanding based on Maldacena AdS/CFT. We show that the brick-wall modification of a Klein–Gordon field in the Hartle–Hawking–Israel state on $1+2$ dimensional Schwarzschild AdS has a well-defined boundary limit with the same temperature and entropy as the brick-wall-modified bulk theory. One of our main purposes is to point out a close connection, for general AdS/CFT situations, between the puzzle raised by Arnsdorf and Smolin regarding the relationship between Rehren’s algebraic holography and mainstream AdS/CFT and the puzzle embodied in the ‘complementarity principle’ proposed by Mukohyama and Israel in their work on the brick-wall approach to black hole entropy. Working on the assumption that similar results will hold for bulk QFT other than the Klein–Gordon field and for Schwarzschild AdS in other dimensions, and recalling the first author’s proposed resolution to the Mukohyama–Israel puzzle based on his ‘matter–gravity entanglement hypothesis’, we argue that, in Maldacena AdS/CFT, the algebra of the boundary CFT is isomorphic only to a proper subalgebra of the bulk algebra, albeit (at non-zero temperature) the (GNS) Hilbert spaces of bulk and boundary theories are still the ‘same’—the total bulk state being pure, while the boundary state is mixed (thermal). We also argue from the finiteness of its boundary (and hence, on our assumptions, also bulk) entropy at finite temperature, that the Rehren dual of the Maldacena boundary CFT cannot itself be a QFT and must, instead, presumably be something like a string theory.     

Proton spin relaxation in 2-chloroacrylontirile by double resonance

Nuclear magnetic double resonance experiments were performed on the strongly coupled two-proton system (AB) in 2-chloroacrylontirile to study the spin relaxation processes. The single resonance parameters of the AB spectrum are (operating frequency 100 MHz): |vA - vB|=9.85±0.1 Hz and J _AB=2.8±0.1 Hz. Frequency-sweep double resonance spectra were obtained by irradiating each of the four transitions at different strengths of irradiation in the range 0.015 Hz to 2.35 Hz. These spectra were analysed by using the ‘Bloch approximation’ in the rotating frame for the ‘high’ irradiation strengths and the ‘simple line’ approximation for the ‘low’ irradiation strengths. The analysis showed that the proton relaxation in this molecule can be described by interaction with isotropic random fields of nearly equal strengths at the two nuclei with no appreciable correlation between them. Internal dipole-dipole interaction is not a significant mechanism (at room temperature). It is shown that for analysing ‘low’ irradiation spectra the choice of certain functions of intensity changes would lead to a marked distinction between the different relaxation mechanisms.     

‘Majorana Mass’ Fermions as Untrue Majorana Particles,Rather Endowed with Pseudoscalar-Type Charges than Genuinely Neutral

The idea of a ‘Majorana mass’ to make a chiral neutrino really neutral is here reconsidered. It is pointed out that such an approach, unlike Majorana’s (non-chiral) old one, does not strictly lead, in general, to a true self-conjugate particle. This can be seen on directly using the basic definition (or fundamental representation) of charge conjugation C in Quantum Field Theory, as an operation just acting on annihilation and creation operators and just expressing particle–antiparticle interchange. It is found, indeed, that the ‘active’ and ‘sterile’ whole fields which can be obtained from mixing the chiral components of two mutually charge-conjugate Dirac fields are themselves ‘charge conjugate’ to each other (rather than individually self-conjugate). These fields, taken as mass eigenfields (as in the ‘Majorana mass’ case), are shown to describe particles carrying pseudoscalar-type charges and being neutral relative to scalar-type charges only. For them, ‘CP symmetry’ would be nothing but pure mirror symmetry, and C violation (already implied in their respective ‘active’ and ‘sterile’ behaviors) should then involve time-reversal violation as well. The new (no longer strictly chargeless) ‘Majorana mass’ neutrino model still proves, however, neither to affect the usual expectation for a neutrinoless double β-decay, nor to prevent ‘active’ and ‘sterile’ neutrino varieties from generally taking different mass values. One has, on the other hand, that any fermion being just a genuine (i.e. really self-conjugate) Majorana particle cannot truly exist in two distinct—‘active’ and ‘sterile’—versions, and it can further bear only a unified mass kind which may at once be said to be either a ‘Majorana-like’ or a ‘Dirac-like’ mass kind.     

Study of effective hardness and condensed Fukui functions using AIM,ab initio,and DFT methods

The effective chemical hardness for some triatomic molecules has been studied using the ‘atom in a molecule’ approach (AIM). Molecular chemical hardness values calculated from the effective chemical hardness of individual atoms agree with experimental and theoretically calculated molecular hardness values. Condensed Fukui functions have been calculated using Mulliken, NPA and AIM charges calculated by HF and B3LYP methods using the 6-31+G** basis set. All population schemes have predicted few negative Fukui functions, which correlate well with effective chemical hardness values.     

Simulation of quantum wells with ‘spikes’ and ‘dips’

The use of thin high-bandgap ‘spikes’ or thin low-bandgap ‘dips’ inside conventional rectangular quantum wells (QWs) gives supplementary flexibility in engineering intra- and inter-band energy level separation. The paper presents simulation and experimental studies on the effects of ‘spikes’ and ‘dips’ on the fundamental quantum well properties.     

Observation of the fast component in the fluorescence of gaseous SO2 excited to the A1A2 state in the presence of a magnetic field

Effects of an external magnetic field (B) on the SO₂ fluorescence have been examined under excitation of the ‘C’ band and the single rotational levels of the ‘B’ and ‘E’ bands of the A(¹A₂) ← X¹A₁ transition. For the ‘C’ band, the total SO₂ fluorescence was studied, while for excitation of the single rotational levels, fluorescence of the single rotational lines of (^rR₅(5) (31711 cm^-1), ^pP₇(7) (31662 cm^-1)) (‘E’ band) and of (^rR₈(8) (31000 cm^-1), ^pP₁₀(10) (30927 cm^-1)) (‘B’ band) was studied. Decay of the SO² fluorescence was studied with nanosecond time resolution in the 1?5–50 mTorr region. In the presence of a magnetic field, decay of the total SO₂ fluorescence and of the fluorescence belonging to the single rotational lines were fitted by the bi-exponential functions. In the case of the total SO₂ fluorescence, this function also includes the time independent term, which, however, is dependent on a magnetic field. The time independent term belongs to the long-living component, which can be approximated by a constant in the time-scale studied. Radiationless processes induced by an external field were directly observed. The magnetic field and pressure dependences of the processes induced by a field were studied under excitation of the SO₂ fluorescence by light of a different wavelength. The data obtained were explained by the direct mechanism.     

Quantum oscillations of the velocity of sound in zinc

Large amplitude quantum oscillations of the longitudinal sound velocity, |ΔV/V| ～ 10^-3, were observed in single crystal zinc. The effective masses associated with the ‘cigar’ and ‘butterfly’ were determined from the temperature dependence of the amplitudes of the oscillations in the region 1.5?T?4.2K. The experimental data are compared with the results of theoretical treatments.     

Bell’s Theorem: Two Neglected Solutions

Bell’s theorem admits several interpretations or ‘solutions’, the standard interpretation being ‘indeterminism’, a next one ‘nonlocality’. In this article two further solutions are investigated, termed here ‘superdeterminism’ and ‘supercorrelation’. The former is especially interesting for philosophical reasons, if only because it is always rejected on the basis of extra-physical arguments. The latter, supercorrelation, will be studied here by investigating model systems that can mimic it, namely spin lattices. It is shown that in these systems the Bell inequality can be violated, even if they are local according to usual definitions. Violation of the Bell inequality is retraced to violation of ‘measurement independence’. These results emphasize the importance of studying the premises of the Bell inequality in realistic systems.