Physical properties of [Formula: see text] polymer electrolytes: nuclear magnetic resonance investigation and comparison with [Formula: see text

The physical properties of the ionic conductor [Formula: see text], obtained by dissolution of lithium trifluoromethanesulphonylimide in poly(propylene oxide), have been investigated for several values of n. The glass transition temperature [Formula: see text] has been established from both DSC and NMR techniques. The diffusion coefficients of [Formula: see text]-containing species have been determined by the pulsed magnetic field gradient technique. The behaviour of the proton relaxation time [Formula: see text] versus temperature and concentration has been correlated to the glass temperature. The behaviour of the proton transverse relaxation function, obtained by the spin-echo technique, has been interpreted using a simple model in which two regimes and consequently two transverse relaxation times coexist and are assigned to the `entangled' and `non-entangled' parts of the high-molecular-weight polymer chains investigated.     

An electron paramagnetic resonance study of the tetragonally distorted [Formula: see text] ion in [Formula: see text] and [Formula: see text

Chromium-doped [Formula: see text] and [Formula: see text] have been studied by both EPR and ENDOR spectroscopy. [Formula: see text] ions enter the fluorite structure in distorted substitution cation sites. In both matrices the distortion observed is tetragonal. X- and Q-band EPR measurements at temperatures between 4 and 300 K allowed us to determine the ion symmetry and the following spin-Hamiltonian parameters: [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text] for [Formula: see text]; and [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text] for [Formula: see text]. For [Formula: see text], the weak superhyperfine interaction of [Formula: see text] with the surrounding [Formula: see text] ions has been studied by both EPR and ENDOR techniques for [Formula: see text]. No ENDOR signals were detected for [Formula: see text]. The results are tentatively explained in terms of a Jahn - Teller effect corresponding to [Formula: see text] coupling strongly stabilized by lattice stresses, although other possible origins for the distortion cannot be completely ruled out.     

Regional and temporal variability of the isotope composition (O, S) of atmospheric sulphate in the region of Freiberg, Germany, and consequences for dissolved sulphate in groundwater and river water

The isotope composition of dissolved sulphate and strontium in atmospheric deposition, groundwater, mine water and river water in the region of Freiberg was investigated to better understand the fate of these components in the regional and global water cycle. Most of the isotope variations of dissolved sulphates in atmospheric deposition from three locations sampled bi- or tri-monthly can be explained by fractionation processes leading to lower [Formula: see text] (of about 2-3‰) and higher [Formula: see text] (of about 8-10‰) values in summer compared with the winter period. These samples showed a negative correlation between [Formula: see text] and [Formula: see text] values and a weak positive correlation between [Formula: see text] and [Formula: see text] values. They reflect the sulphate formed by aqueous oxidation from long-range transport in clouds. However, these isotope variations were superimposed by changes of the dominating atmospheric sulphate source. At two of the sampling points, large variations of mean annual [Formula: see text] values from atmospheric bulk deposition were recorded. From 2008 to 2009, the mean annual [Formula: see text] value increased by about 5‰; and decreased by about 4‰ from 2009 to 2010. A change in the dominating sulphate source or oxidation pathways of SO(2) in the atmosphere is proposed to cause these shifts. No changes were found in corresponding [Formula: see text] values. Groundwater, river water and some mine waters (where groundwater was the dominating sulphate source) also showed temporal shifts in their [Formula: see text] values corresponding to those of bulk atmospheric deposition, albeit to a lower degree. The mean transit time of atmospheric sulphur through the soil into the groundwater and river water was less than a year and therefore much shorter than previously suggested. Mining activities of about 800 years in the Freiberg region may have led to large subsurface areas with an enhanced groundwater flow along fractures and mined-refilled ore lodes which may shorten transit times of sulphate from precipitation through groundwater into river water.     

Thermodynamic behaviour of two-dimensional vesicles revisited

We study pressurised self-avoiding ring polymers in two dimensions using Monte Carlo simulations, scaling arguments and Flory-type theories, through models which generalise the model of Leibler, Singh and Fisher (Phys. Rev. Lett. 59, 1989 (1987)). We demonstrate the existence of a thermodynamic phase transition at a non-zero scaled pressure [Formula: see text] , where [Formula: see text] = Np/4[Formula: see text] , with the number of monomers N [Formula: see text] ∞ and the pressure p [Formula: see text] 0 , keeping [Formula: see text] constant, in a class of such models. This transition is driven by bond energetics and can be either continuous or discontinuous. It can be interpreted as a shape transition in which the ring polymer takes the shape, above the critical pressure, of a regular N -gon whose sides scale smoothly with pressure, while staying unfaceted below this critical pressure. Away from these limits, we argue that the transition is replaced by a sharp crossover. The area, however, scales with N(2) for all positive p in all such models, consistent with earlier scaling theories.     

Ferroelastic domain freezing and low-frequency elastic behaviour of [Formula: see text] (ALHS)

In this work elastic measurements on [Formula: see text] (ALHS) which were carried out in the low-frequency range between 1 and 50 Hz are presented. The temperature dependence of the inverse elastic compliance [Formula: see text] has been determined between 90 K and 420 K. Distinct anomalies have been found in the temperature dependence of [Formula: see text], which are connected to the motion of domain walls in the ferroelastic phase below [Formula: see text]. Around [Formula: see text] a (partial) ferroelastic `domain freezing' phenomenon has been observed. To the knowledge of the authors this is the first time that pure ferroelastic domain freezing has been reported. However, below [Formula: see text] the domain walls seem to retain a certain vibrational degree of freedom which could be responsible for an additional anomaly of the loss modulus which was observed. The elastic behaviour of a crystal of ALHS is dependent on the `history' of the given sample. During temperature cycling [Formula: see text] shows differences between the first run of heating and cooling and later runs. Finally, some basic insights concerning the domain wall motion were obtained; it was found that the domain wall mobility decreases by three orders of magnitude in the temperature region 170 - 230 K.     

Search for heavy long-lived particles that decay to photons at CDF II

We present the first search for heavy, long-lived particles that decay to photons at a hadron collider. We use a sample of gamma + jet + missing transverse energy events in pp[over] collisions at square root[s] = 1.96 TeV taken with the CDF II detector. Candidate events are selected based on the arrival time of the photon at the detector. Using an integrated luminosity of 570 pb(-1) of collision data, we observe 2 events, consistent with the background estimate of 1.3+/-0.7 events. While our search strategy does not rely on model-specific dynamics, we set cross section limits in a supersymmetric model with [Formula: see text] and place the world-best 95% C.L. lower limit on the [Formula: see text] mass of 101 GeV/c(2) at [Formula: see text].     

The electronic structure of liquid silver chalcogenides: a tight-binding approach

We present a computational study of the electronic structure of the stoichiometric liquid zero-gap semiconductors [Formula: see text], [Formula: see text] and [Formula: see text]. The geometry of the fluids is described by the primitive model of charged hard spheres; the electronic structure is modelled using a tight-binding Hamiltonian. The density of states is computed considering the Madelung potential fluctuations and the topological disorder characteristic of an ionic fluid. Only the introduction of nonzero tight-binding hopping matrix elements - equivalent to the formation of chemical bonds - induces a pseudogap between the chalcogenide conduction band and the silver valence band. The Fermi level can be located in a region of a small density of states; eigenstates at [Formula: see text] are likely to exhibit disorder-induced localization.     

Final-state effects in neutron Compton scattering measurements on zirconium deuteride and beryllium

We report inelastic neutron scattering measurements of the neutron Compton profile, J(y), for Be and for D in polycrystalline [Formula: see text] over a range of momentum transfers, q between 27 and [Formula: see text]. The measurements were performed using the inverse geometry spectrometer eVS which is situated at the UK pulsed spallation neutron source ISIS. We have investigated deviations from impulse approximation (IA) scattering which are generically referred to as final-state effects (FSEs) using a method described by Sears. This method allows both the magnitude and the q dependence of the FSE to be studied. Analysis of the measured data was compared with analysis of numerical simulations based on the harmonic approximation and good agreement was found for both [Formula: see text] and Be. Finally we have shown how [Formula: see text], where V is the interatomic potential, can be extracted from the antisymmetric component of J(y).     

Determination of the chiral structure of [Formula: see text] using anomalous x-ray scattering near the Cs K absorption edge

A structural study of [Formula: see text], grown from aqueous solution, was performed using anomalous x-ray scattering near the Cs K absorption edge to determine an absolute configuration of constituent atoms. The sense of the helical structure of the [Formula: see text] chain was found to be predominantly right-handed through a comparison of observed Bragg Bijvoet ratios with calculated ones. Assuming that [Formula: see text] consists of the two domains (i.e. right- and left-handed helices), we estimate that the volume fraction for the right-handed helix is [Formula: see text].     

Measurements of the strong-interaction widths of the kaonic (3)He and (4)He 2p levels

The kaonic (3)He and (4)He X-rays emitted in the [Formula: see text] transitions were measured in the SIDDHARTA experiment. The widths of the kaonic (3)He and (4)He 2p states were determined to be [Formula: see text], and [Formula: see text], respectively. Both results are consistent with the theoretical predictions. The width of kaonic (4)He is much smaller than the value of [Formula: see text] determined by the experiments performed in the 70's and 80's, while the width of kaonic (3)He was determined for the first time.     

The effect of Co doping on antiferromagnetic correlations in the Kondo semi-metal CeNiSn

Single-crystal neutron scattering experiments have been performed to study magnetic excitations in [Formula: see text], in which the pseudo-gap of CeNiSn is suppressed by the doping. In CeNiSn there are two inelastic excitation peaks at [Formula: see text] and 4 meV, which correspond to dynamic antiferromagnetic correlations. In [Formula: see text] the 2 meV peak is smeared out, whereas the 4 meV peak becomes very weak and broad, but preserves the same quasi-one-dimensional character as that for CeNiSn. These results suggest the strong relation between the antiferromagnetic correlations and the pseudo-gap formation.     

Pressure dependence of the melting temperature of rare-gas solids

According to Lindemann's law and the Debye model and with the assumption that the volume derivative [Formula: see text] of the Grüineisen parameter [Formula: see text] is a constant depending on the material, we present a new expression for the analysis of the experimental data for the melting temperature of solids under a high pressure. The test on rare-gas solids (Ne, Ar, Kr and Xe) shows that the calculated results are in good agreement with the corresponding experimental data.     

Transport properties of high temperature air in local thermodynamic equilibrium

In the paper new calculated transport coefficients of air in the temperature range 50-100 000 K are presented. The results have been obtained by means of the perturbative Chapman-Enskog method, assuming that the plasma is in local thermodynamic equilibrium (LTE). The calculations include viscosity, thermal conductivity, electric conductivity and multicomponent diffusion coefficients. For the calculation, a recent compilation of collision integrals obtained by Capitelli et al. [1] has been utilized. Analytical expression for all transport coefficients and thermodynamic parameters of the air plasma are also reported. Received 17 November 1999     

Magnetic properties of charged spin-1 Bose gases with ferromagnetic coupling

The magnetic properties of a charged spin-1 Bose gas with ferromagnetic interactions are investigated within mean-field theory. It is shown that a competition between paramagnetism, diamagnetism and ferromagnetism exists in this system. It is shown that diamagnetism, being concerned with spontaneous magnetization, cannot exceed ferromagnetism in a very weak magnetic field. The critical value of reduced ferromagnetic coupling of the paramagnetic phase to ferromagnetic phase transition [Formula: see text] increases with increasing temperature. The Landé-factor g is introduced to describe the strength of the paramagnetic effect which comes from the spin degree of freedom. The magnetization density [Formula: see text] increases monotonically with g for fixed reduced ferromagnetic coupling [Formula: see text] as [Formula: see text]. In a weak magnetic field, ferromagnetism makes an immense contribution to the magnetization density. On the other hand, at a high magnetic field, the diamagnetism tends to saturate. Evidence for condensation can be seen in the magnetization density at a weak magnetic field.     

聚合氯化铝铁的红外光谱研究

用傅里叶变换红外光谱法研究了不同Al/Fe mol比的聚合氯化铝铁（PAFC）的中红外光谱。Al/Fe mol比＜3：7和6：4时，PAFC中Fe-O-H-Fe与Al-O-H-Al基团在850－880cm^-1和930－970cm^-1两个区间δ弯曲振动峰频随Al/Fe mol比的线性变化关系表明了Al(Ⅲ），Fe(Ⅲ)对两个基团的相互取代，即有Fe-O-H-Al(Al-O-H-Fe)基团存在。Al/Fe mol比相近时，位于625cm^-1的Al-O-H-Al-O-H整体弯曲振动峰与位于680cm^-1的Fe-O-H-Fe-O-H整体弯曲振动峰相互迭加形成640cm^-1而为主峰的宽峰，而Al-O-H-Al，Fe-O-H-Fe特征振动峰都大大减弱或消失。这说明Fe(Ⅲ)羟合物与Al(Ⅲ）羟合物交叉共聚的作用加强，溶液中生成了含铝水羟合铁（Aluminous Ferrihydrite）。而1610－1630cm^-1区间H－OH δ弯曲振动峰强和峰频随Al/Fe mol比的变化表明：Al/Fe mol比＞6：4后PAFC中Al-Fe羟合共聚体配位水量最高且相对稳定，它们转变成为结构水后与中心离子间的键合作用增强。这就是PAFC溶液在Al/Fe mol比＞6：4后保持稳定的原因之一。     

3D-QSAR and molecular docking analysis of biphenyl amide derivatives as p38α mitogen-activated protein kinase inhibitors

The p38α mitogen-activated protein (MAP) kinase plays a vital role in treating many inflammatory diseases such as rheumatoid arthritis, inflammatory bowel disease, Crohn's disease and psoriasis. Herein, we have performed 3D-QSAR and molecular docking analysis on a novel series of biphenyl amides to design potent p38 MAP kinase inhibitors. This study correlates the p38 MAP kinase inhibitory activities of 80 biphenyl amide derivatives to several stereochemical parameters representing steric, electrostatic, hydrophobic, hydrogen bond donor and acceptor fields. The resulting model from CoMFA and CoMSIA exhibited excellent [Formula: see text] values of 0.979 and 0.942, and [Formula: see text] values of 0.766 and 0.748, respectively. CoMFA predicted [Formula: see text] of 0.987 and CoMSIA predicted [Formula: see text] of 0.761 showed that the predicted values were in good agreement with experimental values. Glide (5.5) program gave the path for binding mode exploration between the inhibitors and p38α MAP kinase. We have accordingly designed novel p38α MAP kinase inhibitors by utilizing LeapFrog and predicted with excellent activity in the developed models.     

Bulk modulus calculations based on perturbation self-consistency

We propose a method for bulk modulus calculations of solids based on perturbation self-consistency within the local density functional. The essential assumption is that a finite scaling is applied to the one-electron wavefunction when the solid adjusts to a new distorted structure under pressure. Thus the one-electron potential of a deformed structure near equilibrium can be obtained by performing a scaling transformation to charge density directly. The method is formulated within the linear muffin-tin orbital method in the atomic sphere approximation and applied to the calculation of bulk moduli of [Formula: see text], FCC Al, BCC Li, [Formula: see text] and an ordered FCC [Formula: see text] superlattice. The bulk modulus calculated from a single self-consistency is in reasonably good agreement with that of a full self-consistent calculation. Our results for Al - Li systems confirm that the addition of lithium to FCC Al causes the bulk modulus to decrease.     

The phase transition in annealed mechanically alloyed Fe - Cu

Using M?ssbauer spectra and x-ray diffraction patterns, annealed mechanically alloyed Fe - Cu has been investigated in this paper. It is found that in [Formula: see text], after it has been milled, fcc-Cu has transformed into bcc-Cu, and some Cu atoms have diffused into the Fe. After the alloy has subsequently been annealed, it is found that bcc-Cu has transformed back into fcc-Cu, while the Cu atoms in the Fe have been separated. In [Formula: see text], after being milled, an fcc-Fe-rich phase has been formed, and after the alloy has subsequently been annealed, this has transformed back to bcc-Fe. The shorter the milling time and the higher the annealing temperature, the faster the transformation. In [Formula: see text], after it has been annealed, the fcc-Fe-rich phase has transformed to bcc-Fe also, and the fcc-Cu-rich phase remains when the annealing temperature increases. All of these results show that the fcc-Fe-rich phase in the milled samples is a metastable phase - it will transform to stable bcc-Fe when it is annealed - while the long-milling-product fcc-Cu-rich phase is a stable phase.     

Theoretical and experimental study of the nanoparticle-driven blue phase stabilisation

We have studied theoretically and experimentally the effects of various types of nanoparticles (NPs) on the temperature stability range [Formula: see text] T (BP) of liquid-crystalline (LC) blue phases. Using a mesoscopic Landau-de Gennes type approach we obtain that the defect core replacement (DCR) mechanism yields in the diluted regime [Formula: see text] T (BP)(x) [Formula: see text] 1/(1 - xb) , where x stands for the concentration of NPs and b is a constant. Our calculations suggest that the DCR mechanism is efficient if a local NP environment resembles the core structure of disclinations, which represent the characteristic property of BP structures. These predictions are in line with high-resolution ac calorimetry and optical polarising microscopy experiments using the CE8 LC and CdSe or aerosil NPs. In mixtures with CdSe NPs of 3.5nm diameter and hydrophobic coating the BPIII stability range has been extended up to 20K. On the contrary, the effect of aerosil silica nanoparticles of 7.0nm diameter and hydrophilic coating is very weak.     

Density functional theory studies on the electronic, structural, phonon dynamical and thermo-stability properties of bicarbonates MHCO(3), M?=??Li, Na, K

The structural, electronic, phonon dispersion and thermodynamic properties of MHCO(3) (M = Li, Na, K) solids were investigated using density functional theory. The calculated bulk properties for both their ambient and the high-pressure phases are in good agreement with available experimental measurements. Solid phase LiHCO(3) has not yet been observed experimentally. We have predicted several possible crystal structures for LiHCO(3) using crystallographic database searching and prototype electrostatic ground state modeling. Our total energy and phonon free energy (F(PH)) calculations predict that LiHCO(3) will be stable under suitable conditions of temperature and partial pressures of CO(2) and H(2)O. Our calculations indicate that the [Formula: see text] groups in LiHCO(3) and NaHCO(3) form an infinite chain structure through O?H?O hydrogen bonds. In contrast, the [Formula: see text] anions form dimers, [Formula: see text], connected through double hydrogen bonds in all phases of KHCO(3). Based on density functional perturbation theory, the Born effective charge tensor of each atom type was obtained for all phases of the bicarbonates. Their phonon dispersions with the longitudinal optical-transverse optical splitting were also investigated. Based on lattice phonon dynamics study, the infrared spectra and the thermodynamic properties of these bicarbonates were obtained. Over the temperature range 0-900 K, the F(PH) and the entropies (S) of MHCO(3) (M =Li, Na, K) systems vary as F(PH)(LiHCO(3)) > F(PH)(NaHCO(3)) > F(PH)(KHCO(3)) and S(KHCO(3)) > S(NaHCO(3)) > S(LiHCO(3)), respectively, in agreement with the available experimental data. Analysis of the predicted thermodynamics of the CO(2) capture reactions indicates that the carbonate/bicarbonate transition reactions for Na and K could be used for CO(2) capture technology, in agreement with experiments.