Nonequilibrium molecular dynamics simulation for studying the effect of pressure difference and periodic boundary conditions on water transport through a CNT membrane

A NEMD simulation system is constructed to simulate at two-dimensional (2D) periodic boundary conditions (PBCs) and to create two different pressures on two sides of the carbon nanotube (CNT) membrane. The simulation results show that water permeation through the same CNT membrane driven by different pressure differences exhibit similar transport phenomenon including unusually fast water permeation and a periodic (non-parabolic) radial velocity distribution unlike the parabolic form characteristic of continuum flow in the CNT membrane. A three-dimensional (3D) PBC system is also constructed to simulate water permeation through the same CNT membrane at the same pressure differences, to show the effect of PBC and simulation methodologies on transport phenomenon. The two systems both show that the forward/backward water flux increases/decreases with increasing the pressure difference from 1.0 MPa to 8.0 MPa. However, the net flux is higher for the 3D PBC system, especially at higher pressure difference is high. In general, the NEMD simulation method using the 2D PBC system is shown to be a feasible and valuable tool for studying pressure-driven permeation processes such as nanofiltration through these studies with model CNT membrane.     

Lubricated compression and X-ray microtomography to analyse the rheology of a fibre-reinforced mortar

In this work, the microstructure and the rheology of a glass-fibre-reinforced fresh mortar were studied. Various fibre contents and aspect ratios and two types of fibrous reinforcement, i.e. slender fibre bundles and fibres, were tested. The microstructure was analysed by using X-ray microtomography. It is shown that the non-deformed mortar is a porous granular suspension, the porous microstructure of which is not influenced by the presence of fibres, which in turn display a 2D planar random fibre orientation. The rheology was investigated by subjecting samples to constant axial strain rate and lubricated compression. The roles of the actual strain, the mortar resting time, the fibre content and aspect ratio on recorded stress levels are emphasised. Besides, for the investigated strain rate and material parameters, the mortar flow is quasi-incompressible and does not affect significantly the porous microstructure nor the fibrous one. Lastly, the stress increase which is induced by the addition of fibre bundles is similar to that predicted by Newtonian models of semi-dilute fibre suspensions.     

Synthesis and Properties of Higher Nuclearity Polyazanes

Polyazanes (i.e., higher nuclearity homologues of hydrazines) with increasing numbers of bound nitrogen atoms (from 3 to 5), including the first pentazane ever described, were prepared by the addition of lower-order polyazanes to diazo reagents. A structure was obtained. It was shown that the polynitrogen chains adopt a helical conformation. DFT modeling shows that the arrangement persists in solution. Although the polyazanes are all reducing agents, they become less so as the number of nitrogens increases.     

Determination of the neuropeptides arginine vasotocin and isotocin in brains of three-spined sticklebacks (Gasterosteus aculeatus) by off-line solid phase extraction-liquid chromatography-electrospray tandem mass spectrometry

A method based on solid phase extraction (SPE) followed by liquid chromatography-electrospray ionisation tandem mass spectrometry for the determination of the nonapeptides arginine vasotocin (AVT) and isotocin (IT) in brains of three-spined sticklebacks (Gasterosteus aculeatus) is described. Separation and detection were optimized using synthetic standards. Limits of detection (LOD) for standard solutions were 160 pg mL(-1) for AVT and 250 pg mL(-1) for IT. The SPE procedure hardly affected the LODs for standard solutions. Mainly because of ion suppression, LODs for AVT and IT in brains were approximately 5 and 25 pg mg(-1), respectively. The concentrations determined in the brain of several fishes ranged from 10 to 500 pg mg(-1) for AVT and from 400 to 4000 pg mg(-1) for IT.     

Grain boundary versus transgranular ductile failure

The competition between intergranular and intragranular fracture is investigated using a bilayer damage model, which incorporates the relevant microstructural features of aluminium alloys with precipitate free zones (PFZ) nearby the grain boundary. One layer represents the grain behaviour: due to precipitation, it presents a high yield stress and low hardening exponent. The other layer represents the PFZ which has the behaviour of a solid solution: it is much softer but with a much higher strain hardening capacity. In both layers, void growth and coalescence is modelled using an enhanced Gurson-type model incorporating the effects of the void aspect ratio and of the relative void spacing. The effects on the ductility (i) of the flow properties of each zone, (ii) of the relative thickness of the PFZ, and (iii) of the particles spacing and volume fraction in the PFZ are elucidated. Comparisons are made with experimental data. Based on the previous analysis, qualitative understanding of trends in the fracture toughness of aluminium alloys can be gained in order to provide a link with the thermal treatment process.     

Polarization effects in photoisomerization of azo dyes in polymeric films

The reversible cis-trans photoisomerization of disperse red 1 (DR1) in PMMA thin films has been demonstrated previously by using the Attenuated Total Reflection (ATR) method. In this communication photoisomerization of DR1 is shown to be strongly polarization sensitive. This new property of dye doped polymeric films could lead to practical applications in integrated optics. A simple molecular interpretation is given. Illumination of a DR1 sample by polarization fringes produces a grating of molecular orientation able to diffract a probe beam.     

Minimal cocycles with the scaling property and substitutions

‘Fractal’ functions are formulated as a minimal cocycle on a topological dynamics which admits nontrivial scaling transformations. In this paper, it is proved that if in addition it admits a continuous family of scaling transformations, then itscapacity is not ino(N ²). We define minimal cocycles with nontrivial scaling transformations coming from substitutions on a finite alphabet which are proved to have capacityO(N), so that they admit only a discrete family of scaling transformations. We also construct one which has capacityO(N ²) and admit a continuous family of scaling transformations. Supported by C.N.R.S.(U.R.A 225); Partially supported by the Japan Society for the Promotion of Science.     

Inclusive neutral kaon production in 70 GeV/c K+p interactions

The inclusive production of neutral kaons in 70 GeV/c K⁺p interactions is studied with the CERN BEBC bubble chamber. The (semi-)inclusive cross sections are interpreted in terms of the various strangeness channels leading to neutral kaon production. The invariant inclusive cross section for kaon production is studied as a function of p_t² and the Feynman variable x. The latter distributions are considered both “raw” and corrected for the presence of K⁰'s resulting from K¹ decay. They are compared with the predictions expected from the Regge-Mueller formalism, the recombination model and fragmentation models.     

Dipolar interaction in the transverse Ising model of H-bonded ferroelectrics

Numerical solutions are presented for the set of approximated kinetic equations previously obtained to describe the dynamical behaviour of the pseudospin correlation functions of the transverse Ising model in H-bonded ferroelectrics. Stability of the soft mode and spectral characteristics of the correlation functions as T → ∞ are discussed in terms of an interaction made of both nearest-neighbour and dipole-dipole contributions. This infinite-temperature calculation shows how shift (towards zero frequency) and width of the soft mode vary with the interdipolar strength of the interaction. The asymmetry of the imaginary part of susceptibility _X″zz(ω) exhibited by KDP in its paraelectric phase is also shown to be due to the dipolar character of the interaction.