Effect of pressure on the ionic conductivity of Li+ and Cl- ions in water

A molecular dynamics simulation study of aqueous solution of LiCl is reported as a function of pressure. Experimental measurements of conductivity of Li+ ion as a function of pressure shows an increase in conductivity with pressure. Our simulations are able to reproduce the observed trend in conductivity. A number of relevant properties have been computed in order to understand the reasons for the increase in conductivity with pressure. These include radial distribution function, void and neck distributions, hydration or coordination numbers, diffusivity, velocity autocorrelation functions, angles between ion-oxygen and dipole of water as well as OH vector, mean residence time for water in the hydration shell, etc. These show that the increase in pressure acts as a structure breaker. The decay of the self part of the intermediate scattering function at small wave number k shows a bi-exponential decay at 1 bar which changes to single exponential decay at higher pressures. The k dependence of the ratio of the self part of the full width at half maximum of the dynamic structure factor to 2Dk(2) exhibits trends which suggest that the void structure of water is playing a role. These support the view that the changes in void and neck distributions in water can account for changes in conductivity or diffusivity of Li+ with pressure. These results can be understood in terms of the levitation effect. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4756909]

Temperature dependence of spin lifetime of conduction electrons in bulk germanium

Optically generated spin polarized electrons in bulk n-type Ge samples have been detected by using a radio-frequency modulation technique. Using the Hanle effect in an external magnetic field, the spin lifetime was measured as a function of temperature in the range 90 K to 180 K. The lifetime decreases with increasing temperature from similar to 5 ns at 100 K to similar to 2 ns at 180 K. We show that the temperature dependence is consistent with the Elliott-Yafet spin relaxation mechanism R. J. Elliot, Phys. Rev. 96, 266 (1954)]. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4772500]

Radial Deformation of Cylinders Due to Torsion

Classical literature on solid mechanics claims existence of radial deformation due to torsion but there is hardly any literature on analytic solutions capturing this phenomenon. This paper tries to solve this problem in an asymptotic sense using the variational asymptotic method (VAM). The method makes no ad hoc assumptions and hence asymptotic correctness is assured. The VAM splits the 3D elasticity problem into two parts: A 1D problem along the length of the cylinder which gives the twist and a 2D cross-sectional problem which gives the radial deformation. This enables closed form solutions, even for some complex problems. Starting with a hollow cylinder, made up of orthotropic but transversely isotropic material, the 3D problem has been formulated and solved analytically despite the presence of geometric nonlinearity. The general results have been specialized for particularly useful cases, such as solid cylinders and/or cylinders with isotropic material. DOI: 10.1115/1.4006803]

Dependence of electron recombination time and light to electricity conversion efficiency on shape of the nanocrystal light sensitizer

Tunability of electron recombination time and light to electricity conversion efficiency to superior values in semiconductor sensitized solar cells via optimized design of nanocrystal light sensitizer shape is discussed here.

Chemical unfolding of chicken villin headpiece in aqueous dimethyl sulfoxide solution: cosolvent concentration dependence, pathway, and microscopic mechanism

Unfolding of a protein often proceeds through partial unfolded intermediate states (PUIS). PUIS have been detected in several experimental and simulation studies. However, complete analyses of transitions between different PUIS and the unfolding trajectory are sparse. To understand such dynamical processes, we study chemical unfolding of a small protein, chicken villin head piece (HP-36), in aqueous dimethyl sulfoxide (DMSO) solution. We carry out molecular dynamics simulations at various solution compositions under ambient conditions. In each concentration, the initial step of unfolding involves separation of two adjacent native contacts, between phenyl alanine residues (11-18 and 7-18). This first step induces, under appropriate conditions, subsequent separation among other hydrophobic contacts, signifying a high degree of cooperativity in the unfolding process. The observed sequence of structural changes in HP-36 on increasing DMSO concentration and the observed sequence of PUIS, are in approximate agreement with earlier simulation results (in pure water) and experimental observations on unfolding of HP-36. Peculiar to water-DMSO mixture, an intervening structural transformation (around 15% of DMSO) in the binary mixture solvent retards the progression of unfolding as composition is increased. This is reflected in a remarkable nonmonotonic composition dependence of RMSD, radius of gyration and the fraction of native contacts. At 30% mole fraction of DMSO, we find the extended randomly coiled structure of the unfolded protein. The molecular mechanism of DMSO induced unfolding process is attributed to the initial preferential solvation of the hydrophobic side chain atoms through the methyl groups of DMSO, followed by the hydrogen bonding of the oxygen atom of DMSO to the exposed backbone NH groups of HP-36.

Runtime dependence computation and execution of loops on heterogeneous systems

GPUs have been used for parallel execution of DOALL loops. However, loops with indirect array references can potentially cause cross iteration dependences which are hard to detect using existing compilation techniques. Applications with such loops cannot easily use the GPU and hence do not benefit from the tremendous compute capabilities of GPUs. In this paper, we present an algorithm to compute at runtime the cross iteration dependences in such loops. The algorithm uses both the CPU and the GPU to compute the dependences. Specifically, it effectively uses the compute capabilities of the GPU to quickly collect the memory accesses performed by the iterations by executing the slice functions generated for the indirect array accesses. Using the dependence information, the loop iterations are levelized such that each level contains independent iterations which can be executed in parallel. Another interesting aspect of the proposed solution is that it pipelines the dependence computation of the future level with the actual computation of the current level to effectively utilize the resources available in the GPU. We use NVIDIA Tesla C2070 to evaluate our implementation using benchmarks from Polybench suite and some synthetic benchmarks. Our experiments show that the proposed technique can achieve an average speedup of 6.4x on loops with a reasonable number of cross iteration dependences.

Fastest Rapid Loading Methods of Vertical and Radial Consolidations

Fastest curve-fitting procedures are proposed for vertical and radial consolidations for rapid loading methods. In vertical consolidation, the next load increment can be applied at 50-60% consolidation (or even earlier if the compression index is known). In radial consolidation, the next load increment can be applied at just 10-15% consolidation. The effects of secondary consolidation on the coefficient of consolidation and ultimate settlement are minimized in both cases. A quick procedure is proposed in vertical consolidation that determines how far is calculated from the true , where is coefficient of consolidation. In radial consolidation no such procedure is required because at 10-15% the consolidation effects of secondary consolidation are already less in most inorganic soils. The proposed rapid loading methods can be used when the settlement or time of load increment is not known. The characteristic features of vertical, radial, three-dimensional, and secondary consolidations are given in terms of the rate of settlement. A relationship is proposed between the coefficient of the vertical consolidation, load increment ratio, and compression index. (C) 2013 American Society of Civil Engineers.

Temperature dependence of indentation recovery ratios in austenitic and martensitic shape memory alloys

Instrumented microindentation (IM) on two Ni-Ti shape memory alloys (SMAs), where one is austenitic and the other is martensitic at room temperature, were conducted from 40 to 150 degrees C. Results show that the depth and work recovery ratios, eta(d) and eta(w) respectively, are complementary to each other. While eta(d) decreases gradually with temperature for austenite, it drops markedly for the martensite in the martensite-to-austenite transformation regime. These results affirm the utility of IM for characterizing SMAs.

Relation Between the Diffusivity, Viscosity, and Ionic Radius of LiCl in Water, Methanol, and Ethylene Glycol: A Molecular Dynamics Simulation

A molecular dynamics (MD) investigation of LiCl in water, methanol, and ethylene glycol (EG) at 298 K is reported. Several; structural and dynamical properties of the ions as well as the solvent such as self-diffusivity, radial distribution functions, void and neck distributions, velocity autocorrelation functions, and mean residence times of solvent in the first solvation shell have been computed. The results show that the reciprocal relationship between the self-diffusivity of the ions and the viscosity is valid in almost all solvents with the exception of water. From an analysis of radial distribution functions and coordination numbers the nature of hydrogen bonding within the solvent and its influence on the void and neck distribution becomes evident. It is seen that the solvent solvent interaction is important in EG while solute solvent interactions dominate in water and methanol. From Voronoi tessellation, it is seen that the voids and necks within methanol are larger as compared to those within water or EG. On the basis of the void and neck distributions obtained from MD simulations and literature experimental data of limiting ion conductivity for various ions of different sizes we show that there is a relation between the void and neck radius on e one hand and dependence of conductivity on the ionic radius on the other. It is shown that the presence of large diameter voids and necks in methanol is responsible for maximum in limiting ion conductivity (lambda(0)) of TMA(+), while in water in EG, the maximum is seen for Rb+. In the case of monovalent anions, maximum in lambda(0) as a function ionic radius is seen for Br- in water EG but for the larger ClO4- ion in methanol. The relation between the void and neck distribution and the variation in lambda(0) with ionic radius arises via the Levitation effect which is discussed. These studies show the importance of the solvent structure and the associated void structure.

Temperature dependence of resistance and crystallization in amorphous Si15Te85-xGex thin films

Amorphous thin chalcogenide Si15Te85-xGex films (x: 5, 9, 10, 11, 12) are prepared by flash evaporation and the temperature dependence of resistance of these films has been studied in the temperature range 25-250 degrees C. All the compositions show a linear variation of resistance in this temperature range. Apart from the linear variation, a sharp reduction in resistance at one or at two distinct temperatures (T-TR1/T-TR2) is seen. Thin films annealed at these temperatures, when subjected to X-ray diffraction studies suggest that the dominant crystalline phase at T-TR1 and at T-TR2 is the same and the two dips are associated with varying levels of crystallization. This is also reflected in the atomic force microscopic (AFM) study. Further, the resistance of these two phases shows no drift when the films are annealed for varying lengths of time (10 min to 120 min) suggesting the stability of the phases.

Pressure dependence of singlet and triplet excitons in amorphous polymer semiconductors

We present optical studies of both singlet and triplet states of a ladder-type conjugated polymer as a function of hydrostatic pressure. The pressure coefficient of the triplet-triplet absorption is smaller compared to the pressure coefficient of the singlet excitation, highlighting the more localized nature of triplet excitons. The photoluminescence and phosphorescence energies red-shift at similar rates with increasing pressure, thus giving experimental evidence for the first time that the singlet-triplet splitting remains almost a constant under high pressure until 4GPa. The diffusion length of the triplet excitons decreases to a few hundred nm at high pressures, as compared with a few micrometers at atmospheric pressure. Copyright (C) EPLA, 2013

Temperature and potential dependence electrochemical impedance studies of LiMn2O4

Detailed analysis of alternating current impedance data of LiMn2O4 electrodes measured at several temperatures and potentials was carried out. The Nyquist plots generally consisted of semicircles corresponding to two time constants. However, at low temperatures (-10 to 10 A degrees C) and potential region between 3.90 and 4.20 V, three time constants were present. The third semicircle present at the middle to high frequency range was attributed to electronic resistance of LiMn2O4. Impedance parameters were evaluated using appropriate electrical equivalent circuits. From the temperature dependence of resistive parameters, activation energy values for the corresponding processes were calculated.

End point estimates for Radon transform of radial functions on non-Euclidean spaces

We prove end point estimate for Radon transform of radial functions on affine Grasamannian and real hyperbolic space. We also discuss analogs of these results on the sphere.