Calculating physical properties of organic compounds for environmental modeling from molecular structure

Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values – that is the value of the physical and chemical constants that govern reactivity. Although empirical structure–activity relationships have been developed that allow estimation of some constants, such relationships are generally valid only within limited families of chemicals. The computer program, SPARC, uses computational algorithms based on fundamental chemical structure theory to estimate a large number of chemical reactivity parameters and physical properties for a wide range of organic molecules strictly from molecular structure. Resonance models were developed and calibrated using measured light absorption spectra, whereas electrostatic interaction models were developed using measured ionization pK_as in water. Solvation models (i.e., dispersion, induction, H-bonding, etc.) have been developed using various measured physical properties data. At the present time, SPARC’s physical property models can predict vapor pressure and heat of vaporization (as a function of temperature), boiling point (as a function of pressure), diffusion coefficient (as a function of pressure and temperature), activity coefficient, solubility, partition coefficient and chromatographic retention time as a function of solvent and temperature. This prediction capability crosses chemical family boundaries to cover a broad range of organic compounds.     

QUADRATURE METHODS FOR HIGHLY OSCILLATORY SINGULAR INTEGRALS

We address the evaluation of highly oscillatory integrals,with power-law and logarithmic singularities.Such problems arise in numerical methods in engineering.Notably,the evaluation of oscillatory integrals dominates the run-time for wave-enriched boundary integral formulations for wave scattering,and many of these exhibit singularities.We show that the asymptotic behaviour of the integral depends on the integrand and its derivatives at the singular point of the integrand,the stationary points and the endpoints of the integral.A truncated asymptotic expansion achieves an error that decays faster for increasing frequency.Based on the asymptotic analysis,a Filon-type method is constructed to approximate the integral.Unlike an asymptotic expansion,the Filon method achieves high accuracy for both small and large frequency.Complex-valued quadrature involves interpolation at the zeros of polynomials orthogonal to a complex weight function.Numerical results indicate that the complex-valued Gaussian quadrature achieves the highest accuracy when the three methods are compared.However,while it achieves higher accuracy for the same number of function evaluations,it requires signi cant additional cost of computation of orthogonal polynomials and their zeros.     

Covering and radius-covering arrays: Constructions and classification

The minimum number of rows in covering arrays (equivalently, surjective codes) and radius-covering arrays (equivalently, surjective codes with a radius) has been determined precisely only in special cases. In this paper, explicit constructions for numerous best known covering arrays (upper bounds) are found by a combination of combinatorial and computational methods. For radius-covering arrays, explicit constructions from covering codes are developed. Lower bounds are improved upon using connections to orthogonal arrays, partition matrices, and covering codes, and in specific cases by computation. Consequently for some parameter sets the minimum size of a covering array is determined precisely. For some of these, a complete classification of all inequivalent covering arrays is determined, again using computational techniques. Existence tables for up to 10 columns, up to 8 symbols, and all possible strengths are presented to report the best current lower and upper bounds, and classifications of inequivalent arrays.     

A game locating a needle in a circular haystack

A complete solution of the following Hider-Seeker zero-sum game is obtained. The hider hides a needle of lengtha, 0<a2, in the closed unit dise, and the seeker tries to locate it by shooting in a straight line across the disc. The payoff to the seeker is 1 if he hits the needle and 0 otherwise.     

Occupation games on graphs in which the second player takes almost all vertices

Given a connected graph G=(V,E), two players take turns occupying vertices v∈V by placing black and white tokens so that the current vertex sets B,W⊆V are disjoint, B∩W=0?, and the corresponding induced subgraphs G[B] and G[W] are connected any time. A player must pass whenever (s)he has no legal move. (Obviously, after this, the opponent will take all remaining vertices, since G is assumed connected.) The game is over when all vertices are taken, V=B^∗∪W^∗. Then, Black and White get b=|B^∗|/|V| and w=|W^∗|/|V|, respectively. Thus, the occupation game is one-sum, b+w=1, and we could easily reduce it to a zero-sum game by simply shifting the payoffs, b^′=b−1/2,w^′=w−1/2. Let us also notice that b≥0 and w≥0; moreover, b>0 and w>0 whenever |V|>1.[Let us remark that the so-called Chinese rules define similar payoffs for the classic game of GO, yet, the legal moves are defined in GO differently.]Like in GO, we assume that Black begins. It is easy to construct graphs in which Black can take almost all vertices, more precisely, for each ε>0 there is a graph G for which b>1−ε. In this paper we show that, somewhat surprisingly, there are also graphs in which White can take almost all vertices.     

游戏传播的动力学研究

随着网络游戏的快速发展,沉溺于网络游戏的人也越来越多.利用传染病模型,根据人们对某款游戏的沉迷程度,构建游戏传播的动力学模型.通过定性分析研究模型的平衡点和正平衡点的存在性,得出了游戏传播达到稳定状态时,各类人群的人数和游戏传播的阈值R_0.并证明当R_01时正平衡点的渐进稳定性,表明该游戏将会继续传播形成部分人群沉迷于该游戏;相反,当R_01时,游戏将无法传播.通过仿真,分析了不同参数对网络游戏传播的影响,为如何能更有效的控制管理游戏提供了合理的解释.     

Lattice games without rational strategies

We show that the lattice games of Guo and Miller support universal computation, disproving their conjecture that all lattice games have rational strategies. We also state an explicit counterexample to that conjecture: a three dimensional lattice game whose set of winning positions does not have a rational generating function.     

Noncooperative exchange using money and broker-dealers

This paper presents a model of exchange where a single commodity serves as a means of payment and trade must pass through designated brokers. Broker buy and sell prices, trader allocations, and broker profits depend on the buy and sell decisions of all the market participants, and the exchange problem is described as a noncooperative game. The existence of an equilibrium is established and bounds are placed on the price spread on each commodity. Finally, the properties of the noncooperative equilibria under replication are examined.     

A potential approach for ordinal games

We introduce the class of ordinal games with a potential, which are characterized by the absence of weak improvement cycles, the same condition used by Voorneveld and Norde (1997) for ordinal potential games.     

A zero sum differential game in a Hilbert space

We study a zero sum differential game of fixed duration in a separable Hilbert space. We prove a minimax principle and establish the equivalence between the dynamic programming principle and the existence of a saddle point equilibrium. We also prove sufficient conditions for optimality.