A conductance study of the association of alkali cations with 1,13-dibenzo-24-crown-8 in acetonitrile

A conductance study concerning the association of Na⁺, K⁺, Rb⁺, and Cs⁺ with 1,13-dibenzo-24-crown-8 in acetonitrile has been carried out at 35, 30, 25, 20, and 15°C. The observed molar conductivities were found to decrease significantly for mole ratios less than unity. A model involving 11 stoichiometry has been used to analyze the conductivity data. The stability constant, K, and the molar conductivity _C for each 11 complex were determined from the conductivity data by using a nonlinear least squares curve fitting procedure. The binding sequence, based on the value of log K at 25°C, is found to be Rb⁺>Cs⁺>K⁺>Na⁺. Values of H^o and S^o are reported and their significance is discussed.     

Ester derivatives of hexahomotrioxacalix[3]naphthalenes: conformational and binding properties with alkali metal cations

The syntheses of the triesters formed between ethyl bromoacetate and hexahomotrioxacalix[3]naphthalene 8, and its tert-butyl analogue 11, are described. Depending on the conditions employed, cone or partial cone conformers are produced. The conformations appear to have some influence on their complexation in neutral medium, with alkali metal cations. The X-ray structure of the partial cone triester 10 is presented.     

Cellular articular cartilage replacement tissues: Modeling and analysis

Long-term studies reveal that mechanical stimulation causes growth and remodeling phenomena within biological tissues. The main aim of this research is to fully understand and control these phenomena. For accomplishing that, two steps are considered: first, we determine a suitable numerical model based on different approaches by a comparative study using experimental validations, and second, investigate the mechanical properties of the tissue specimens after a remodeling process. We start with the first step by choosing a convenient model that mimics the biotissue for running the numerical simulations in the second step. There are different models available that determine the mechanical properties of soft replacement tissues seeded with human chondrocytes in modern medical applications. It is our objective to achieve a common methodology of theory and experiments that allows the determination of the mechanical properties of the native material. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Multiscale dislocation dynamics analyses of laser shock peening in silicon single crystals

Although laser shock peening (LSP) has been applied in metals for property enhancement for a long time, its application on brittle materials has not been investigated so far. The present work is the first computational attempt to show that strong dislocation activity can be generated in silicon crystal by a modified LSP process. Multiscale dislocation dynamics plasticity (MDDP) simulations are conducted to predict the dislocation structure and stress/strain distribution in silicon crystal during LSP. In the modified LSP process, dislocation mobility of silicon and shock pressure is sufficiently high to generate and transport dislocation. The relationships between dislocation activities, the laser processing conditions and ablative coating material are systematically investigated. It is found that dislocation density, dislocation multiplication rate, and dislocation microstructure strongly depend on LSP processing conditions. This LSP process can also be applied in other brittle materials.     

The Effect of Wettability on Waterflood Oil Recovery in Carbonate Rock Samples: A Systematic Multi-scale Experimental Investigation

Transport in Porous Media - On the basis of a well-based model (Model I) developed in a previous work (Liu and Valkó in SPE J 2019. https://doi.org/10.2118/197049-PA ), in which a fractional...     

Modelling the dynamic deformation and patterning in fcc single crystals at high strain rates: dislocation dynamics plasticity analysis

The deformation process in copper and aluminium single crystals under shock loading is investigated using a multiscale model of plasticity that couples discrete dislocation dynamics and finite element analyses. Computer simulations are carried out to mimic loading condition of high strain rates ranging from 10⁵ to 10⁷?s^?1, and short pulse durations of few nanoseconds involved in recent laser based experiments. The effects of strain rate, shock pulse duration and the nonlinear elastic properties are investigated. Relaxed configurations using dislocation dynamics show formation of dislocation micro bands and weak dislocation cells. Statistical analyses of the dislocation microstructures are preformed to study the characteristics of the local dislocation densities and the distribution of the instantaneous dislocations velocities.     

Alpha-induced fragmentation of 28Si in a statistical model

Within the context of a statistical model, that incorporates final-state interaction between a pair of fragments, we have calculated the energy spectra associated with the production of different isobaric pairs as a function of their lab kinetic energy and isobaric and elemental distributions of nuclei produced in the ⁴He$ + $²⁸Si reaction at cm incident energies of 102.7, 173.7, 300, 500, and 1000MeV. Double differential cross-section of isobars 16, 20, and 24 as a function of their lab kinetic energies at 30^° and the same for isobar 24 at 10^°, 30^°, 60^°, and 90^° have been calculated at cm incident energies of 102.7 and 173.7MeV and compared with the data of Woo et al. Calculated yields follow the trend of the data at each angle, and calculated angular distributions also reproduce the general trend of the observed ones. A key feature of the model is that it allows for fragments to be emitted in ground states as well as in excited states that are allowed by the conservation of energy. The analysis establishes that the fragments are emitted in excited state. The excitation energies for A = 24 and 16 are deduced from the data. The observed angular distributions for A = 7, 12, 16, 20, 24, and 28 are well accounted for assuming them to be emitted in excited states. The relative production probabilities for different elements and isobars are energy dependent. The yields for unstable elements, ⁵Li, ⁸Be, and ²⁶Al, are found to be significant. The relative fragmentation probabilities of all allowed isotopic pairs have been presented.     

Multiscale dislocation dynamics simulations of shock compression in copper single crystal

Ultra short pulse shock wave propagation, plastic deformation and evolution of dislocations in copper single crystals with (0 0 1), (0 1 1) and (1 1 1) orientations are investigated using multiscale dislocation dynamics plasticity analyses. The effects of peak pressure, pulse duration, crystal anisotropy and the nonlinear elastic properties on the interaction between shock wave and dislocations are investigated. The results of our calculations show that the dislocation density has a power law dependence on pressure with a power of 1.70 and that the dislocation density is proportional to pulse duration and sensitive to crystal orientation. These results are in very good agreement with the analytical predications of Meyers et al. [Meyers, M.A., Gregori, F., Kad, B.K., Schneider, M.S., Kalantar, D.H., Remington, B.A., Ravichandran G., Boehly, T., Wark, J., 2003. Laser-induced shock compression of monocrystalline copper: characterization and analysis. Acta Materialia 51, 1211–1228] and the experimental results of Murr [Murr, L.E., 1981. Residual microstructure-mechanical property relationships in shock loaded metals and alloys. In: Meyers, M.A., Murr, L.E. (Eds.), Shock Waves and High Strain Rate Phenomena in Metals. Plenum, New York, pp. 607–673]. It is shown also that incorporating the effect of crystal anisotropy in the elastic properties results in orientation dependent wave speed and peak pressure. The relaxed configurations of dislocation microstructures show the formation of microbands coincident with the slip planes.