A NEW ELEMENT FOR THIN PLATE OF BENDING WITH CURVILINEAR BOUNDARY—CURVILINEAR BOUNDARY QUADRILATERAL ELEMENT

This paper presents a curvilinear boundary quadrilateral element for the problem of thin plate of bending with curvilinear boundary. A coordinate transformation of two dimensions is performed in the calculation of FEM. The introduction of an additional stiffness matrix based on the generalized variational principles results in high accuracy and less computation time. The numerical results agree with the analytical solution very well.     

关于2024A1液-汽临界性质

考查了冷压Pv为A（δ~6-δ~2）形式物态方召的临界性质，提出了两种修正的Morse势冷压形式，并计算了其临界参数，认为这是一种较合理的形式．分别对电子比热系βm=0和βm≠0计算了液－汽相变平台．     

Stacked polytopes and tight triangulations of manifolds

Tightness of a triangulated manifold is a topological condition, roughly meaning that any simplex-wise linear embedding of the triangulation into Euclidean space is “as convex as possible”. It can thus be understood as a generalization of the concept of convexity. In even dimensions, super-neighborliness is known to be a purely combinatorial condition which implies the tightness of a triangulation. Here, we present other sufficient and purely combinatorial conditions which can be applied to the odd-dimensional case as well. One of the conditions is that all vertex links are stacked spheres, which implies that the triangulation is in Walkup?s class K(d). We show that in any dimension d?4, tight-neighborly triangulations as defined by Lutz, Sulanke and Swartz are tight. Furthermore, triangulations with k-stacked vertex links and the centrally symmetric case are discussed.     

Conformational ensembles and sampled energy landscapes: Analysis and comparison

We present novel algorithms and software addressing four core problems in computational structural biology, namely analyzing a conformational ensemble, comparing two conformational ensembles, analyzing a sampled energy landscape, and comparing two sampled energy landscapes. Using recent developments in computational topology, graph theory, and combinatorial optimization, we make two notable contributions. First, we present a generic algorithm analyzing height fields. We then use this algorithm to perform density‐based clustering of conformations, and to analyze a sampled energy landscape in terms of basins and transitions between them. In both cases, topological persistence is used to manage (geometric) frustration. Second, we introduce two algorithms to compare transition graphs. The first is the classical earth mover distance metric which depends only on local minimum energy configurations along with their statistical weights, while the second incorporates topological constraints inherent to conformational transitions. Illustrations are provided on a simplified protein model (BLN69), whose frustrated potential energy landscape has been thoroughly studied. The software implementing our tools is also made available, and should prove valuable wherever conformational ensembles and energy landscapes are used. © 2015 Wiley Periodicals, Inc.     

Discrete Morse theory and a reformulation of the K(π,1)-conjecture

A recent theorem of Dobrinskaya [20 Dobrinskaya, N.È. (2006). Configuration spaces of labeled particles and finite Eilenberg-MacLane complexes. Proc. Steklov Inst. Math. 252(1):30–46.[Crossref] , [Google Scholar]] states that the K(π,1)-conjecture holds for an Artin group G if and only if the canonical map BM→BG is a homotopy equivalence, where M denotes the Artin monoid associated to G. The aim of this paper is to give an alternative proof by means of discrete Morse theory and abstract homotopy theory. Moreover, we exhibit a new model for the classifying space of an Artin monoid, in the spirit of [13 Charney, R., Meier, J., Whittlesey, K. (2004). Bestvina’s normal form complex and the homology of Garside groups. Geom. Dedicata 105:171–188.[Crossref], [Web of Science ®] , [Google Scholar]], and a small chain complex for computing its monoid homology, similar to the one of [44 Squier, C. C. (1994). The homological algebra of Artin groups. Math. Scand. 75(1):5–43.[Crossref], [Web of Science ®] , [Google Scholar]].     

Information-theoretic measures for Morse and Pöschl–Teller potentials

The spreading of the quantum-mechanical probability cloud for the ground state of the Morse and modified Pöschl–Teller potentials, which controls the chemical and physical properties of some molecular systems, is studied in position and momentum space by means of global (Shannon's information entropy, variance) and local (Fisher's information) information-theoretic measures. We establish a general relation between variance and Fisher's information, proving that, in the case of a real-valued and symmetric wavefunction, the well-known Cramer–Rao and Heisenberg uncertainty inequalities are equivalent. Finally, we discuss the asymptotics of all three information measures, showing that the ground state of these potentials saturates all the uncertainty relations in an appropriate limit of the parameter.     

Algebraic methods applied to the study of energy transfer in anharmonic systems

We make use of two different methodologies to study the transition probabilities in a molecular anharmonic system in the presence of an external perturbation. For the first method, we use a series expansion of the displacement coordinate keeping up to fourth order terms; for the second method we use a deformed algebra to approximate the anharmonic Hamiltonian via a harmonic oscillator's Hamiltonian written in terms of deformed operators. We evaluate vibrational transition probabilities as a function of the collision energy and compare the results obtained with the two approaches.