Water dimers in the atmosphere III: equilibrium constant from a flexible potential

We present new results for the water dimer equilibrium constant K(p)(T) in the range 190-390 K, using a flexible potential energy surface fitted to spectroscopical data. The increased numerical complexity due to explicit consideration of the monomer vibrations is handled via an adiabatic (6 + 6)d decoupling between intra- and intermolecular modes. The convergence of the canonical partition function of the dimer is ensured by computing all energy levels up to dissociation for total angular momentum values J = 0-5 and using an extrapolation scheme to higher values. The newly calculated values for K(p)(T) are in very good agreement with available experimental data at room temperature. At higher temperatures, an analysis of the convergence of the partition function reveals that quasi-bound states are likely to contribute to the equilibrium constant. Additional thermodynamical quantities (deltaG, deltaH, deltaS, and C(p)) have also been determined and fit to quadratic expressions a + bT + cT2.     

Geometric doppler effect: spin-split dispersion of thermal radiation

A geometric Doppler effect manifested by a spin-split dispersion relation of thermal radiation is observed. A spin-dependent dispersion splitting was obtained in a structure consisting of a coupled thermal antenna array. The effect is due to a spin-orbit interaction resulting from the dynamics of the surface waves propagating along the structure whose local anisotropy axis is rotated in space. The observation of the spin-symmetry breaking in thermal radiation may be utilized for manipulation of spontaneous or stimulated emission.     

Dynamics and morphology of microvilli driven by actin polymerization

Many different cell types have dynamic protrusions, called microvilli, on their surface. We model these structures as arising from the balance between the force of actin polymerization and the restoring force of the membrane. From this simple model we calculate the distribution function of microvilli heights for several cells. We further describe the phase diagram and the resulting morphology of the microvilli aggregates on the cell surface.     

Variational multiple-tensor fitting of fiber-ambiguous diffusion-weighted magnetic resonance imaging voxels

Partial volume effects are often experienced in diffusion-weighted MRI of biologic tissue. This is when the signal attenuation reflects a mixture of diffusion processes, originating from different tissue compartments, residing in the same voxel. Decomposing the mixture requires elaborated models that account for multiple compartments, yet the fitting problem for those models is usually ill posed. We suggest a novel approach for stabilizing the fitting problem of the multiple-tensors model by a variational framework that adds biologically oriented assumption of neighborhood alignments. The framework is designed to address fiber ambiguity caused by a number of neuronal fiber compartments residing in the same voxel. The method requires diffusion data acquired by common, clinically feasible MRI sequences, and is able to derive familiar tensor quantities for each compartment. Neighborhood alignment is performed by adding piece-wise smooth regularization constraints to an energy function. Minimization with the gradient descent method produces a set of diffusion-reaction partial differential equations that describe a tensor-preserving flow towards a best approximation of the data while maintaining the constraints. We analyze fiber compartment separation capabilities on a synthetic model of crossing fibers and on brain areas known to have crossing fibers. We compare the results with diffusion tensor imaging analysis and discuss applications for the framework.     

Experimental techniques and the underlying device physics

This review, which has a very deep tutorial nature to it, aims to collect a range of experimental techniques that are relevant to charge transport and place them all under one device‐physics framework. The types of semiconductors in mind are low mobility ones with an emphasis toward organic semiconductors. As this contribution needs to have a finite length, there are many important methods or techniques not covered in this review. My hope is that by covering methods that are very different in nature, it would make it easier to extend the understanding or intuition collected through this review to methods/techniques not mentioned. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014 , 52, 1119–1152     

The role of point defects in melting of solid He

We have recently observed that the resistance to shear of solid ⁴He decreases dramatically near the first-order BCC–HCP transition. In our view, the solid shears via a diffusive counter-flow of atoms and point defects. The mechanism of self diffusion couples point defects with one specific phonon which softens as the transition is approached. Since such a scenario can possibly lead to melting, it is important to understand (a) which type of point defect is associated with the reduction of shear resistance, and (b) can the presence of point defects lead to the softening of phonons. We report here the results of numerical simulations and analytic modeling. Our results indicate that split interstitials are much more effective than vacancies in lowering the resistance to shear. We suggest that these excitations can be generated as a result of a “local mode” excited in the crystal.     

Non-covalent Surface Interactions between Silicone and Biological Macromolecules Yield Bioreactive Substances

While most organometallics enter the en- vironment through their industrial release, silicones are organometallic compounds purposefully introduced in high volume directly into healthy humans. A chemically centered study of the behavior of silicones in the biological environment reveals numerous de- gradative reactions and surface interactions that can produce bioreactive substances. Data from a variety of disciplines suggest that the preponderance of evidence supports the argument that silicone is a toxic organometallic. © 1997 by John Wiley & Sons, Ltd.     

A grid redistribution method for singular problems

Many physical phenomena develop singular, or nearly singular behavior in localized regions, e.g. boundary layers or blowup solutions. Using uniform grids for such problems becomes computationally prohibitive as the solution approaches singularity. Ren and Wang developed a semi-static adaptive grid method [W. Ren, X.P. Wang, An iterative grid redistribution method for singular problems in multiple dimensions, J. Comput. Phys. 159 (2000) 246–273] for the solution of these problems, known as the iterative grid redistribution (IGR) method. In this study we develop a theoretical basis for semi-static adaptive grid method for singular problems. Based on this theory, we obtain the key result of this study – a methodology for designing robust weight functionals which ensures grid resolution in the singular region, as well as control of the maximal grid spacing in the outer region. Using this methodology, we introduce a semi-static adaptive grid method, which does not involve an iterative procedure for grid redistribution, as in the IGR method. We demonstrate the efficacy of this method with numerical examples of solutions which localize by more than nine orders of magnitude.     

Fast Dimension Reduction Using Rademacher Series on Dual BCH Codes

The Fast Johnson–Lindenstrauss Transform (FJLT) was recently discovered by Ailon and Chazelle as a novel technique for performing fast dimension reduction with small distortion from ℓ ₂ ^d to ℓ ₂ ^k in time O(max {dlog d,k ³}). For k in [Ω(log d),O(d ^1/2)], this beats time O(dk) achieved by naive multiplication by random dense matrices, an approach followed by several authors as a variant of the seminal result by Johnson and Lindenstrauss (JL) from the mid 1980s. In this work we show how to significantly improve the running time to O(dlog k) for k=O(d ^1/2−δ ), for any arbitrary small fixed δ. This beats the better of FJLT and JL. Our analysis uses a powerful measure concentration bound due to Talagrand applied to Rademacher series in Banach spaces (sums of vectors in Banach spaces with random signs). The set of vectors used is a real embedding of dual BCH code vectors over GF(2). We also discuss the number of random bits used and reduction to ℓ ₁ space. The connection between geometry and discrete coding theory discussed here is interesting in its own right and may be useful in other algorithmic applications as well.     

Forces between mica surfaces, prepared in different ways, across aqueous and nonaqueous liquids confined to molecularly thin films

We have measured normal and lateral interactions across a range of different liquids between mica surfaces using a surface force balance (SFB). The mica surfaces were prepared either by melt cutting using Pt wire and standard procedures in our laboratories or by tearing sheets (that had not been exposed to Pt) off from a freshly cleaved sheet of mica. AFM micrographs revealed the substantial absence of Pt nanoparticles on the melt cut and torn-off mica surfaces. Normal-force versus surface-separation (D) profiles and shear force versus D measurements for purified water (no added salt), for concentrated aqueous NaCl solutions, and for cyclohexane revealed that in all cases the behavior of the highly confined liquids between melt-cut and between torn-off mica sheets was identical within experimental scatter. These results demonstrate directly that interactions measured between melt-cut mica surfaces as routinely prepared using established procedures in our laboratories and in other laboratories are free of the effect of any Pt contamination.