The theory of long distance electron transfer reactions

The rate of electron transport between distant sites was studied. The rate depends crucially on the chemical details of the donor, acceptor, and surrounding medium. These reactions involve electron tunneling through the intervening medium and are, therefore, profoundly influenced by the geometry and energetics of the intervening molecules. The dependence of rate on distance was considered for several rigid donor-acceptor "linkers" of experimental importance. Interpretation of existing experiments and predictions for new experiments were made.

The electronic and nuclear motion in molecules is correlated. A Born-Oppenheimer separation is usually employed in quantum chemistry to separate this motion. Long distance electron transfer rate calculations require the total donor wave function when the electron is very far from its binding nuclei. The Born-Oppenheimer wave functions at large electronic distance are shown to be qualitatively wrong. A model which correctly treats the coupling was proposed. The distance and energy dependence of the electron transfer rate was determined for such a model.

Variation in trawl geometry due to unequal warp length

Survey standardization procedures can reduce the variability in trawl catch efficiency thus producing more precise estimates of biomass. One such procedure, towing with equal amounts of trawl warp on both sides of the net, was experimentally investigated for its importance in determining optimal trawl geometry and for evaluating the effectiveness of the recent National Oceanic and Atmospheric Administration (NOAA) national protocol on accurate measurement of trawl warps. This recent standard for measuring warp length requires that the difference between warp lengths can be no more than 4% of the distance between the otter doors measured along the bridles and footrope. Trawl performance data from repetitive towing with warp differentials of 0, 3, 5, 7, 9, 11, and 20 m were analyzed for their effect on three determinants of flatfish catch efficiency: footrope distance off-bottom, bridle length in contact with the bottom, and area swept by the net. Our results indicated that the distortion of the trawl caused by asymmetry in trawl warp length could have a negative inf luence on flatfish catch efficiency. At a difference of 7 m in warp length, the NOAA 4% threshold value for the 83112 Eastern survey trawl used in our study, we found no effect on the acous-tic-based measures of door spread, wing spread, and headrope height off-bottom. However, the sensitivity of the trawl to 7 m of warp offset could be seen as footrope distances off-bottom increased slightly (particularly in the center region of the net where flatfish escapement is highest), and as the width of the bridle path responsible for flatfish herding, together with the effective net width, was reduced. For this survey trawl, a NOAA threshold value of 4% should be considered a maximum. A more conservative value (less than 4%) would likely reduce potential bias in estimates of relative abundance caused by large differences in warp length approaching 7 m.

Effect of flow-geometry on turbulence-scalar interaction in premixed flames

Turbulent combustion of stoichiometric hydrogen-air mixture is simulated using direct numerical simulation methodology, employing complex chemical kinetics. Two flame configurations, freely propagating and V-flames stabilized behind a hot rod, are simulated. The results are analyzed to study the influence of flame configuration on the turbulence-scalar interaction, which is critical for the scalar gradient generation processes. The result suggests that this interaction process is not influenced by the flame configuration and the flame normal is found to align with the most extensive strain in the region of intense heat release. The combustion in the rod stabilized flame is found to be flamelet like in an average sense and the growth of flame-brush thickness with the downstream distance is represented well by Taylor theory of turbulent diffusion, when the flame-brushes are non-interacting. The thickness is observed to saturate when the flame-brushes interact, which is found to occur in the simulated rod stabilized flame with Taylor micro-scale Reynolds number of 97. © 2011 American Institute of Physics.

From subspace learning to distance learning: A geometrical optimization approach

In this paper, we adopt a differential-geometry viewpoint to tackle the problem of learning a distance online. As this problem can be cast into the estimation of a fixed-rank positive semidefinite (PSD) matrix, we develop algorithms that exploits the rich geometry structure of the set of fixed-rank PSD matrices. We propose a method which separately updates the subspace of the matrix and its projection onto that subspace. A proper weighting of the two iterations enables to continuously interpolate between the problem of learning a subspace and learning a distance when the subspace is fixed. © 2009 IEEE.

Riemannian geometry of Grassmann manifolds with a view on algorithmic computation

We give simple formulas for the canonical metric, gradient, Lie derivative, Riemannian connection, parallel translation, geodesics and distance on the Grassmann manifold of p-planes in ℝn. In these formulas, p-planes are represented as the column space of n × p matrices. The Newton method on abstract Riemannian manifolds proposed by Smith is made explicit on the Grassmann manifold. Two applications - computing an invariant subspace of a matrix and the mean of subspaces - are worked out.

Phylogeny of SARS-CoV based on high-dimensional information geometry

We proposed a novel methodology, which firstly, extracting features from species' complete genome data, using k-tuple, followed by studying the evolutionary relationship between SARS-CoV and other coronavirus species using the method, called "High-dimensional information geometry". We also used the mothod, namely "caculating of Minimum Spanning Tree", to construct the Phyligenetic tree of the coronavirus. From construction of the unrooted phylogenetic tree, we found out that the evolution distance between SARS-CoV and other coronavirus species is comparatively far. The tree accurately rebuilt the three groups of other coronavirus. We also validated the assertion from other literatures that SARS-CoV is similar to the coronavirus species in Group I.

A face detection algorithm based on high dimensional space geometry

In this paper, a face detection algorithm which is based on high dimensional space geometry has been proposed. Then after the simulation experiment of Euclidean Distance and the introduced algorithm, it was theoretically analyzed and discussed that the proposed algorithm has apparently advantage over the Euclidean Distance. Furthermore, in our experiments in color images, the proposed algorithm even gives more surprises.

An algorithm of analysis tools on points distribution in high dimension space: The distance of a point and an infinite sub-space

This paper discusses the algorithm on the distance from a point and an infinite sub-space in high dimensional space With the development of Information Geometry([1]), the analysis tools of points distribution in high dimension space, as a measure of calculability, draw more attention of experts of pattern recognition. By the assistance of these tools, Geometrical properties of sets of samples in high-dimensional structures are studied, under guidance of the established properties and theorems in high-dimensional geometry.

MOLECULAR-GEOMETRY AND CHAIN ENTANGLEMENT - PARAMETERS FOR THE TUBE MODEL

The tube diameter in the reptation model is the distance between a given chain segment and its nearest segment in adjacent chains. This dimension is thus related to the cross-sectional area of polymer chains and the nearest approach among chains, without effects of thermal fluctuation and steric repulsion. Prior calculated tube diameters are much larger, about 5 times, than the actual chain cross-sectional areas. This is ascribed to the local freedom required for mutual rearrangement among neighboring chain segments. This tube diameter concept seems to us to infer a relationship to the corresponding entanglement spacing. Indeed, we report here that the critical molecular weight, M(c), for the onset of entanglements is found to be M(c) = 28 A/([R2]0/M), where A is the chain cross-sectional area and [R2]0 the mean-square end-to-end distance of a freely jointed chain of molecular weight M. The new, computed relationship between the critical number of backbone atoms for entanglement and the chain cross-sectional area of polymers, N(c) = A0,44, is concordant with the cross-sectional area of polymer chains being the parameter controlling the critical entanglement number of backbone atoms of flexible polymers.

Hilbert space on probability density functions with Aitchison geometry

Compositional data analysis motivated the introduction of a complete Euclidean structure in the simplex of D parts. This was based on the early work of J. Aitchison (1986) and completed recently when Aitchinson distance in the simplex was associated with an inner product and orthonormal bases were identified (Aitchison and others, 2002; Egozcue and others, 2003). A partition of the support of a random variable generates a composition by assigning the probability of each interval to a part of the composition. One can imagine that the partition can be refined and the probability density would represent a kind of continuous composition of probabilities in a simplex of infinitely many parts. This intuitive idea would lead to a Hilbert-space of probability densities by generalizing the Aitchison geometry for compositions in the simplex into the set probability densities

Aitchison Geometry for Probability and Likelihood as a new approach to mathematical statistics

The Aitchison vector space structure for the simplex is generalized to a Hilbert space structure A2(P) for distributions and likelihoods on arbitrary spaces. Central notations of statistics, such as Information or Likelihood, can be identified in the algebraical structure of A2(P) and their corresponding notions in compositional data analysis, such as Aitchison distance or centered log ratio transform. In this way very elaborated aspects of mathematical statistics can be understood easily in the light of a simple vector space structure and of compositional data analysis. E.g. combination of statistical information such as Bayesian updating, combination of likelihood and robust M-estimation functions are simple additions/ perturbations in A2(Pprior). Weighting observations corresponds to a weighted addition of the corresponding evidence. Likelihood based statistics for general exponential families turns out to have a particularly easy interpretation in terms of A2(P). Regular exponential families form finite dimensional linear subspaces of A2(P) and they correspond to finite dimensional subspaces formed by their posterior in the dual information space A2(Pprior). The Aitchison norm can identified with mean Fisher information. The closing constant itself is identified with a generalization of the cummulant function and shown to be Kullback Leiblers directed information. Fisher information is the local geometry of the manifold induced by the A2(P) derivative of the Kullback Leibler information and the space A2(P) can therefore be seen as the tangential geometry of statistical inference at the distribution P. The discussion of A2(P) valued random variables, such as estimation functions or likelihoods, give a further interpretation of Fisher information as the expected squared norm of evidence and a scale free understanding of unbiased reasoning

Vertebrates Limb Geometry in the Simplex space

A novel metric comparison of the appendicular skeleton (fore and hind limb) of different vertebrates using the Compositional Data Analysis (CDA) methodological approach it’s presented. 355 specimens belonging in various taxa of Dinosauria (Sauropodomorpha, Theropoda, Ornithischia and Aves) and Mammalia (Prothotheria, Metatheria and Eutheria) were analyzed with CDA. A special focus has been put on Sauropodomorpha dinosaurs and the Aitchinson distance has been used as a measure of disparity in limb elements proportions to infer some aspects of functional morphology

Computing Distance Functions from Generalized Sources on Weighted Polyhedral Surfaces

We present algorithms for computing approximate distance functions and shortest paths from a generalized source (point, segment, polygonal chain or polygonal region) on a weighted non-convex polyhedral surface in which obstacles (represented by polygonal chains or polygons) are allowed. We also describe an algorithm for discretizing, by using graphics hardware capabilities, distance functions. Finally, we present algorithms for computing discrete k-order Voronoi diagrams

The expected imprint of flux rope geometry on suprathermal electrons in magnetic clouds

Magnetic clouds are a subset of interplanetary coronal mass ejections characterized by a smooth rotation in the magnetic field direction, which is interpreted as a signature of a magnetic flux rope. Suprathermal electron observations indicate that one or both ends of a magnetic cloud typically remain connected to the Sun as it moves out through the heliosphere. With distance from the axis of the flux rope, out toward its edge, the magnetic field winds more tightly about the axis and electrons must traverse longer magnetic field lines to reach the same heliocentric distance. This increased time of flight allows greater pitch-angle scattering to occur, meaning suprathermal electron pitch-angle distributions should be systematically broader at the edges of the flux rope than at the axis. We model this effect with an analytical magnetic flux rope model and a numerical scheme for suprathermal electron pitch-angle scattering and find that the signature of a magnetic flux rope should be observable with the typical pitch-angle resolution of suprathermal electron data provided ACE's SWEPAM instrument. Evidence of this signature in the observations, however, is weak, possibly because reconnection of magnetic fields within the flux rope acts to intermix flux tubes.

Surface geometry of Cu{531}

We present a combined quantitative low-energy electron diffraction (LEED) and density-functional theory (DFT) study of the chiral Cu{531} surface. The surface shows large inward relaxations with respect to the bulk interlayer distance of the first two layers and a large expansion of the distance between the fourth and fifth layers. (The latter is the first layer having the same coordination as the Cu atoms in the bulk.) Additional calculations have been performed to study the likelihood of faceting by comparing surface energies of possible facet terminations. No overall significant reduction in energy with respect to planar {531} could be found for any of the tested combinations of facets, which is in agreement with the experimental findings.