Total surface areas of Group IVA organometallic compounds: Predictors of toxicity to algae and bacteria

There is a high correlation between molecular surface area (TSA) of triorganotin and triorganolead compounds and their toxicity towards a bacterium (Escherichia coli) and an alga (Selenastrum capricornutum). Parallel attempts to correlate other Group IVA organometals incorporating silicon or germanium were unsuccessful. It was further demonstrated, however, that a high correlation was obtainable between certain series of compounds with the same organic substituent but different metal centers involving all Group IVA elements. In both instances, the inability to obtain a quantitative structure-activity relationship (QSAR) for all systems studied appears to be a function of the solubility of the compounds. While organotin TSA values have been found to correlate well with their toxicities toward various organisms, this study clearly suggests that this type of QSAR can be readily extended to include other organometal systems, provided that there is no solubility problem and the toxicity is a function of the hydrophobicity of the organometal compounds.     

Some geometrical aspects of semidefinite linear complementarity problems

This article studies some geometrical aspects of the semidefinite linear complementarity problem (SDLCP), which can be viewed as a generalization of the well-known linear complementarity problem (LCP). SDLCP is a special case of a complementarity problem over a closed convex cone, where the cone considered is the closed convex cone of positive semidefinite matrices. It arises naturally in the unified formulation of a pair of primal-dual semidefinite programming problems. In this article, we introduce the notion of complementary cones in the semidefinite setting using the faces of the cone of positive semidefinite matrices and show that unlike complementary cones induced by an LCP, semidefinite complementary cones need not be closed. However, under R₀-property of the linear transformation, closedness of all the semidefinite complementary cones induced by L is ensured. We also introduce the notion of a principal subtransformation with respect to a face of the cone of positive semidefinite matrices and show that for a self-adjoint linear transformation, strict copositivity is equivalent to strict semimonotonicity of each principal subtransformation. Besides the above, various other solution properties of SDLCP will be interpreted and studied geometrically.     

Differential–algebraic equations in multibody system modeling

Numerical methods for the efficient integration of both stiff and nonstiff equations of motion of multibody systems having the form of differential-algebraic equations (DAE) of index 3 are discussed. Linear multi-step ABM and BDF methods are considered for the non-iterational integration of nonstiff DAE. The Park method is proposed for integration of stiff equations. This revised version was published online in June 2006 with corrections to the Cover Date.     

AN ENCOMPASSING APPROACH TO MODELING FISHERY DYNAMICS: MODELING DYNAMIC NONLINEAR SYSTEMS

Uncertainty about the nature and significance of nonlinearities and the manner in which dynamics affect future realizations makes model specification the most difficult aspect of modeling dynamic systems. By interpreting several popular fishery models as subcases of a nesting dynamic Taylor series approximation, we isolate the specification differences between these models in a way that accounts for commonalities. On the argument that the differences due to alternative nonlinear forms are likely to be small compared to more mundane considerations such as delay difference and general dynamic lag specification, we propose an alternative model that uses the terms from the first order approximation common to all models combined with a data-based determination of the appropriate lags using the methods of state space time series analysis. Finally, the success of the alternative models is judged in an application to Pacific halibut data.     

RELATIONSHIPS BETWEEN X—H STRETCHING OVERTONE FREQUENCIES AND BOND LENGTHS/BOND ANGLES

A relationship between the X-H (X = N, O, C, and so on) equilibrium bond length in a Morse oscillator and the X-H stretching overtone frequency shifts is obtained theoretically. We use the equation to discuss the empirical linear relationships that have been proposed for heterocyclics, alkanes and fluorinated benzenes. On the other hand, a unified relationship between the X-H bond angles and the experimental quantities (ω(?) and the coupling strength λ) is also presented for XH2, XH, and XH4 molecules or molecular fragments. Calculations of X-H bond angles for a number of molecules show that the results from our equations are in excellent agreement with the experimental values. Also we can extract the information of relative magnitude of bond coupling force field.     

Significance of Non-isothermal Kinetic Data. A statistical study

Arrhenius parameters values, in non-isothermal kinetic vaporisation processes for a series of compounds with related structures, have been calculated. This was made using a method of calculation that allows to find the most probable vaporisation mechanisms. According to this method DTG curves were compared with some theoretical ones reported in literature, whose shape results to be only a function of the mechanisms. In this way the choice of the mathematical functions which can be inserted in the kinetic equations, was influenced by the shape of the DTG plots and other thermal analysis signals thus allowing to choose the most probable mechanisms. The kinetic parameters derived from these mechanisms were compared, using statistical analysis, with those obtained from another method of calculation based on ‘a priori’ vaporisation mechanism chosen for the investigated liquid–gas transition. The standard deviations of the slope and of the intercept, together with the standard deviation and the square correlation coefficient (r ²) of the linear regression equations related to the mechanisms of the two methods were calculated. Student t-test, Fisher F-test, confidence intervals (c.i.) and residuals valueswere also given. Statistical analysis shows that the mechanisms obtained with the former method (diffusive and geometrical models) and the related Arrhenius parameters result to be more significant (in terms of probability) than the corresponding quantities of the latter for which a first-order model was chosen. This revised version was published online in August 2006 with corrections to the Cover Date.     

A comparative study of two learning rules for associative memory

This paper addresses itself to a practical problem encountered in using iterative learning rules for associative memory models. The performance of a learning rule based on linear programming which overcomes this problem is compared with that of a representative iterative rule by numerical simulation. Results indicate superior performance by the linear programming rule. An algorithm for computing radii of maximal hyperspheres around patterns in the state space of a model is presented. Fractional volumes of basins of attractions are computed for the representative iterative rule as well as the linear programming rule. With the radii of maximal hyperspheres as weight factors for corresponding patterns to be stored, the linear programming rule gives rise to the maximal utilisation of the state space.     

Effect on Intensity Correlation Time by Input Signal in a Single-Mode Laser with Bias Signal Modulation

The effect on intensity correlation time T by input signal is studied for gain-noise model of a single-mode laser driven by colored pump noise and colored quantum noise with colored cross-correlation with a bias signal modulation in this paper. By using the linear approximation method, we detect that there exists maximum (i.e., resonance) in the curve of the intensity correlation time T upon bias-current i0 when the noise correlation coefficient λ is positive; and there exists minimum (i.e., suppression) in the T-i0 curve when λ is negative. And when λ is zero, T increases monotonously with increasing i0. Furthermore, the curve of T upon the signal frequency Ω is also studied. Our study shows that no matter what the value ofλ is, there exists minimum (i.e., suppression) in the T-Ω curve.     

The optimal path of piston motion for Otto cycle with linear phenomenological heat transfer law

An Otto cycle engine with internal and external irreversibilities of friction and heat leakage, in which the heat transfer between the working fluid and the environment obeys linear phenomenological heat transfer law [q ∝△(T -1)], is studied in this paper. The optimal piston motion trajectory for maximizing the work output per cycle is derived for the fixed total cycle time and fuel consumed per cycle. Optimal control theory is applied to determine the optimal piston trajectories for the cases of with and w...     

金属线胀系数的测定

线胀系数是表征物质膨胀特性的重要参数,采用YJ-RZ-4数字智能化热学综合仪,利用千分表方法测定了金属样品的线胀系数。应用最小二乘法和隔项逐差法对测量数据进行分析处理,得到了预期的结果。