Effects of the Synergy of Hardness and Resilience on the Akron Abrasion Properties of SBR Vulcanizates

The hardness (H) and resilience (R) of rubber vulcanizates were combined together in this paper, named as hardness–resilience product (H⁴R), and its relationship with the Akron abrasion loss was investigated using various styrene-butadiene rubber (SBR) vulcanizates possessing specific hardness and resilience characteristics as samples. For the unfilled SBR vulcanizates with different chain microstructure, possessing high elastic resilience and low hardness, the results showed that their Akron abrasion loss had a good linear relationship with the log(H⁴100R). This linear relationship also occurred when these SBRs were filled with 50 phr carbon black. For two particular types of SBR, after being filled with different fractions of carbon black and aged for different times, all their Akron abrasion losses (including unaged, aged for 24 h, and aged for 48 h) also had a good linear relationship with the log(H⁴100R). However, this linear relationship weakened for one of the SBRs after being aged for 48 h. In the high H⁴R region (the carbon black fractions being 60 and 70 phr), the data obviously deviated from the fitting curve due to the high hardness of the aged vulcanizates. However, after being filled with 50 phr of various kinds of carbon blacks, the relationships between abrasion loss and log(H⁴100R) were also approximately linear, with the correlation coefficient of the fitting curves being 0.99966 and 0.99878, respectively, for the two types of SBR.     

Calculation of the vibration–rotational transition intensities of water molecules trapped in an argon matrix: stretching O–H vibrations spectral region

The frequencies and intensities of vibration–rotational transitions of water molecules in an argon matrix were calculated for temperatures of 6 and 30 K. The rigid asymmetric top approximation was used with available literature values of the effective rotational constants in the ground and excited vibrational states. The calculations were carried out by taking into account the existence of a non-equilibrium population distribution between the rotational levels of ortho- and para-water isomers. It was assumed that the temperature relaxation of the population of rotational levels is independent of the ortho- and para-isomers. Comparison of the results of the theoretical calculations with experimental literature data shows good agreement for the majority of the rotational structure lines for symmetric and antisymmetric stretching vibrations both in the frequency values and in the values of the relative intensities.     

Annealing effect on phase transformation in nano structured Ni–Mn–Ga ferromagnetic shape memory alloy

Nano structured Ni_52.6Mn_23.7Ga_24.3 alloy was prepared using the ball milling technique. High martensitic transition temperatures are observed in the range between 336 and 367 K. The X-ray diffraction profile revealed that annealed Ni–Mn–Ga powder at 1073 K displays mixture phases of austenite and martensite. Annealing at 1173 K induces phase transformation from mixture phase to Heusler L2₁ structure, which confirms the high-temperature shape memory effect. On the contrary, the milled sample shows no evidence of shape memory effect. Furthermore, annealing at higher temperature (1273 K) shows the accumulation of oxidation, which leads to the loss of shape memory effect. The grain size increases with increasing annealing temperature and causes deterioration in the soft magnetic properties.     

On warped product manifolds satisfying some curvature conditions

We determine curvature properties of pseudosymmetric type of certain warped product manifolds, and in particular of generalized Robertson–Walker spacetimes, with Einsteinian or quasi-Einsteinian fibre.     

Electric field dependence of phase equilibria of binary Stockmayer fluid mixtures

A perturbation theory based study of the effect of an external electric field on the phase equilibrium properties of binary Stockmayer fluids is presented. The dipole–dipole interaction and the applied field are treated as independent perturbations to a Lennard–Jones mixture, and the reference fluid is treated by the van der Waals one-fluid approximation. A third-order free energy expression in the electric field strength is established, and the dielectric constant is calculated for a needle-shaped sample parallel to the field direction. We present and discuss vapour–liquid and liquid–liquid equilibrium curves at a given temperature for some dipolar mixtures exposed to an electric field, including chlorodifluoromethane +?difluoromethane and acetonitrile +?methanol. A sufficiently high electric field may result in massive shifts of vapour pressures and critical or azeotropic points, and can considerably alter the properties of coexisting phases. The vapour pressure decreases with increasing field strength.     

Molecular dynamics simulation of gas adsorption on defected graphene

Gas sensing is one of the most promising applications for graphene. Using molecular dynamics simulation method, adsorption isotherm of xenon (Xe) gas on defected and perfect graphene is studied in order to investigate sensing properties of graphene for Xe gas. In this method, first generation of Brenner many-body potential is used to simulate the interaction of carbon–carbon (C) atoms in graphene, and Lennard–Jones two-body potential is used to simulate interaction of Xe–Xe and Xe–C atoms. In the simulated systems, adsorption coverage, radial distribution function, heat of adsorption, binding energy and specific heat capacity at constant volume are calculated for several temperatures between 90 K and 130 K, and various pressures. It was found that both of the defected and perfect graphene could be introduced as very good candidates for adsorption of Xe gas.     

Ab initio study of the Ar–CS2(V1B2) intermolecular potential surface: effect of van der Waals interaction on the emission of CS2 molecule

In this work, the excited state intermolecular potential energy surface of the Ar–CS₂(V¹B₂) van der Waals complex was evaluated for the first time. The calculation of more than 4000 single-point interaction energies for the complex using an equation-of-motion coupled-cluster model with single and double substitutions level of theory with extended basis set involving bond functions has been performed. After fitting the interaction energies to analytical functions, the emission spectra of the Ar–CS₂(V¹B₂) complex related to the different stationary points on the potential energy surface were calculated. It was seen that the intensity and the position of the emission spectra are dependent on the orientation of the Ar atom around the bent excited CS₂ and the distance between two components. The information about the structural parameters of the complex related to the global minimum was obtained under the pseudodiatomic approximation with assistance of ab initio potential. The presented investigation could be useful for further theoretical and experimental studies of Ar–CS₂(V¹B₂) complex.     

Efficient removal of crystal violet and methylene blue from wastewater by ultrasound nanoparticles Cu-MOF in comparison with mechanosynthesis method

The present investigation reports the synthesis of CuBTC (BTC = 1,3,5-benzenetricarboxylate) metal–organic frameworks (MOFs) under solid-state conditions and ultrasound irradiation. Herein, we study uptake and release properties of crystal violet (CV) and methylene blue (MB) from ultrasound nano-CuBTC MOF in comparison with mechanosynthesis method (bulk structure). The ultrasound-assisted methods give a decrease in the surface area as calculated from the reduced nitrogen adsorption capability. In comparison, the uptake of guest molecules on ultrasound nano-CuBTC is remarkable and clearly exceeds that of bulk structure in the aqueous solution of guests. In bulk compound the channel length is increased so that the amount of adsorption is decreased a little. The small guest enters and leaves the cavity rapidly, whereas larger guests enter slowly due to their size relative to the size of the gaps in the capsule. As a result, the uptake and release of MB from CuBTC is faster than that of CV.     

3-Band theory of Fe pnictide superconductors

For the Fe pnictide superconductors, band features important for superconductivity (SC) in the neighborhood of ε_F are mimicked by tight-binding bands with bases of Fe d_xz, d_yz and d_xy orbitals. In terms of this 3-band model, effective pair transfer processes originating from Coulombic integrals are shown to be largely enhanced due to the nesting between electron and hole pockets by explicitly summing up ladder diagrams. Obtained coupled gap equations lead to s^±-type SC. This framework are argued to provide a scheme for discussing important elements working for the high T_c SC, although its validity is restricted to the case where Dirac cones are away from ε_F. Experimental results on Fe pnictides are discussed in terms of the present results. The pair transfer process explicitly due to the exchange-like integral is suggested to be considerably important for the high T_c in MFeAsO_1−xF_x to occur.     

Structured water chains in external electric fields

ABSTRACT

We study the structural, energetic and electronic properties of the structured water chain clusters within the density functional theory. We refer the structured water chains to those water clusters that have specific geometric patterns stretched along one direction. External electric field required to keep the structures open chain, thereby preventing them to form closed structures, is applied along the length of the chain. The structures are essentially periodic with basic repeating unit consisting of the corner- or edge-sharing 4-, 5- or 6-membered ring water clusters. Our calculations underscore the possible existence of such structured water clusters in the electrostatic environments, which we simulate in its simplicity employing a dipolar, uniform and static electric field. Analysis reveals that the 5-membered ring water chain clusters, i.e. the pentamer chain clusters have the lowest average dipole moment per water molecule while the threshold field, that marks the onset of the field-induced closure of the HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap, is highest, followed by that for the tetramer and hexamer chains. The results suggest that the pentamer chains are the most stable clusters over a wide range of electric fields.