Complexity of classical dynamics of molecular systems. I. Methodology

Methods for the calculation of complexity have been investigated as a possible alternative for the analysis of the dynamics of molecular systems. “Computational mechanics” is the approach chosen to describe emergent behavior in molecular systems that evolve in time. A novel algorithm has been developed for symbolization of a continuous physical trajectory of a dynamic system. A method for calculating statistical complexity has been implemented and tested on representative systems. It is shown that the computational mechanics approach is suitable for analyzing the dynamic complexity of molecular systems and offers new insight into the process.

Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system

The computational mechanics approach has been applied to the orientational behavior of water molecules in a molecular dynamics simulated water–Na + system. The distinctively different statistical complexity of water molecules in the bulk and in the first solvation shell of the ion is demonstrated. It is shown that the molecules undergo more complex orientational motion when surrounded by other water molecules compared to those constrained by the electric field of the ion. However the spatial coordinates of the oxygen atom shows the opposite complexity behavior in that complexity is higher for the solvation shell molecules. New information about the dynamics of water molecules in the solvation shell is provided that is additional to that given by traditional methods of analysis.

Topological versus chemical ordering in network glasses at intermediate and extended length scales

Atomic ordering in network glasses on length scales longer than nearest-neighbour length scales has long been a source of controversy(1-6). Detailed experimental information is therefore necessary to understand both the network properties and the fundamentals of glass formation. Here we address the problem by investigating topological and chemical ordering in structurally disordered AX2 systems by applying the method of isotopic substitution in neutron diffraction to glassy ZnCl2. This system may be regarded as a prototypical ionic network forming glass, provided that ion polarization effects are taken into account(7), and has thus been the focus of much attention(8-14). By experiment, we show that both the topological and chemical ordering are described by two length scales at distances greater than nearest-neighbour length scales. One of these is associated with the intermediate range, as manifested by the appearance in the measured diffraction patterns of a first sharp diffraction peak at 1.09( 3) angstrom(-1); the other is associated with an extended range, which shows ordering in the glass out to 62( 4) angstrom. We also find that these general features are characteristic of glassy GeSe2, a prototypical covalently bonded network material(15,16). The results therefore offer structural insight into those length scales that determine many important aspects of supercooled liquid and glass phenomenology(11).

FLQ, the Fastest Quadratic Complexity Bound on the Values of Positive Roots of Polynomials

In this paper we present F LQ, a quadratic complexity bound on the values of the positive roots of polynomials. This bound is an extension of FirstLambda, the corresponding linear complexity bound and, consequently, it is derived from Theorem 3 below. We have implemented FLQ in the Vincent-Akritas-Strzeboński Continued Fractions method (VAS-CF) for the isolation of real roots of polynomials and compared its behavior with that of the theoretically proven best bound, LM Q. Experimental results indicate that whereas F LQ runs on average faster (or quite faster) than LM Q, nonetheless the quality of the bounds computed by both is about the same; moreover, it was revealed that when VAS-CF is run on our benchmark polynomials using F LQ, LM Q and min(F LQ, LM Q) all three versions run equally well and, hence, it is inconclusive which one should be used in the VAS-CF method.

The Interval [0,1] Admits no Functorial Embedding into a Finite-Dimensional or Metrizable Topological Group

An embedding X ⊂ G of a topological space X into a topological group G is called functorial if every homeomorphism of X extends to a continuous group homomorphism of G. It is shown that the interval [0, 1] admits no functorial embedding into a finite-dimensional or metrizable topological group.

Topological Dichotomy and Unconditional Convergence

In this paper, we give a criterion for unconditional convergence with respect to some summability methods, dealing with the topological size of the set of choices of sign providing convergence. We obtain similar results for boundedness. In particular, quasi-sure unconditional convergence implies unconditional convergence.

Isomorphism Problems for the Baire Function Spaces of Topological Spaces

Let a compact Hausdorff space X contain a non-empty perfect subset. If α < β and β is a countable ordinal, then the Banach space Bα (X) of all bounded real-valued functions of Baire class α on X is a proper subspace of the Banach space Bβ (X). In this paper it is shown that: 1. Bα (X) has a representation as C(bα X), where bα X is a compactification of the space P X – the underlying set of X in the Baire topology generated by the Gδ -sets in X. 2. If 1 ≤ α < β ≤ Ω, where Ω is the first uncountable ordinal number, then Bα (X) is uncomplemented as a closed subspace of Bβ (X). These assertions for X = [0, 1] were proved by W. G. Bade [4] and in the case when X contains an uncountable compact metrizable space – by F.K.Dashiell [9]. Our argumentation is one non-metrizable modification of both Bade’s and Dashiell’s methods.

Doitchinov's Construct of Supertopological Spaces is Topological

It is shown that the construct of supertopological spaces and continuous maps is topological.

Regular and Other Kinds of Extensions of Topological Spaces

∗ This work was partially supported by the National Foundation for Scientific Researches at the Bulgarian Ministry of Education and Science under contract no. MM-427/94.

The Point of Continuity Property: Descriptive Complexity and Ordinal Index

∗ Supported by D.G.I.C.Y.T. Project No. PB93-1142

One's own country and familiar places in the mind's eye:different topological representations for navigational and non-navigational contents

Visual mental imagery is a process that draws on different cognitive abilities and is affected by the contents of mental images. Several studies have demonstrated that different brain areas subtend the mental imagery of navigational and non-navigational contents. Here, we set out to determine whether there are distinct representations for navigational and geographical images. Specifically, we used a Spatial Compatibility Task (SCT) to assess the mental representation of a familiar navigational space (the campus), a familiar geographical space (the map of Italy) and familiar objects (the clock). Twenty-one participants judged whether the vertical or the horizontal arrangement of items was correct. We found that distinct representational strategies were preferred to solve different categories on the SCT, namely, the horizontal perspective for the campus and the vertical perspective for the clock and the map of Italy. Furthermore, we found significant effects due to individual differences in the vividness of mental images and in preferences for verbal versus visual strategies, which selectively affect the contents of mental images. Our results suggest that imagining a familiar navigational space is somewhat different from imagining a familiar geographical space. © 2014 Elsevier Ireland Ltd.

Enhancing the performance of intelligent control systems in the face of higher levels of complexity and uncertainty

Modern advances in technology have led to more complex manufacturing processes whose success centres on the ability to control these processes with a very high level of accuracy. Plant complexity inevitably leads to poor models that exhibit a high degree of parametric or functional uncertainty. The situation becomes even more complex if the plant to be controlled is characterised by a multivalued function or even if it exhibits a number of modes of behaviour during its operation. Since an intelligent controller is expected to operate and guarantee the best performance where complexity and uncertainty coexist and interact, control engineers and theorists have recently developed new control techniques under the framework of intelligent control to enhance the performance of the controller for more complex and uncertain plants. These techniques are based on incorporating model uncertainty. The newly developed control algorithms for incorporating model uncertainty are proven to give more accurate control results under uncertain conditions. In this paper, we survey some approaches that appear to be promising for enhancing the performance of intelligent control systems in the face of higher levels of complexity and uncertainty.

Quasi-Monte Carlo Methods for some Linear Algebra Problems. Convergence and Complexity

We present quasi-Monte Carlo analogs of Monte Carlo methods for some linear algebra problems: solving systems of linear equations, computing extreme eigenvalues, and matrix inversion. Reformulating the problems as solving integral equations with a special kernels and domains permits us to analyze the quasi-Monte Carlo methods with bounds from numerical integration. Standard Monte Carlo methods for integration provide a convergence rate of O(N^(−1/2)) using N samples. Quasi-Monte Carlo methods use quasirandom sequences with the resulting convergence rate for numerical integration as good as O((logN)^k)N^(−1)). We have shown theoretically and through numerical tests that the use of quasirandom sequences improves both the magnitude of the error and the convergence rate of the considered Monte Carlo methods. We also analyze the complexity of considered quasi-Monte Carlo algorithms and compare them to the complexity of the analogous Monte Carlo and deterministic algorithms.

Pseudo-Compact Semi-Topological Groups

Митрофан М. Чобан, Петър Ст. Кендеров, Уорън Б. Муурс - Полу-топологична група (съответно, топологична група) е група, снабдена с топология, относно която груповата оперция произведение е частично непрекъсната по всяка от променливите (съответно, непрекъсната по съвкупност от променливите и обратната операция е също непрекъсната). В настоящата работа ние даваме условия, от топологичен характер, една полу-топологична група да е всъщност топологична група. Например, ние показваме, че всяка сепарабелна псевдокомпактна полу-топологична група е топологична група. Показваме също, че всяка локално псевдокомпактна полу-топологична група, чиято групова операция е непрекъсната по съвкупност от променливите е топологична група.

About Topological Groups and the Baire Property in Remainders

Александър В. Архангелски, Митрофан М. Чобан, Екатерина П. Михайлова - Изследвани са прирасти със свойството на Бер на топологични групи.