Computer-aided design of formulated products

Formulated products represent a particular class of complex chemical products, and their design is typically based on experience and extensive experimentation. Although still at an early stage, and despite that their potential is not fully accessed and not fully used by the industry, computer-aided design (CAD) methods and tools offer many possibilities in the design of formulated products. The CAD methodology based on computerized models enables the formulation chemists to speed up the design process, without completely replacing experiments.In this work, we summarize previous studies in the field and present important elements of the CAD framework, emphasizing estimation methods for key target properties, link to specifications, and finally, some case studies will illustrate how the CAD framework can be used in practice for formulated products.     

基于Nie-Tan算法的区间二型模糊集质心计算:改变主变量采样个数

计算区间二型模糊集的质心(也称降型)是区间二型模糊逻辑系统中的一个重要模块。Karnik-Mendel(KM)迭代算法通常被认为是计算区间二型模糊集质心的标准算法。尽管如此,KM算法涉及复杂的计算过程,不利于实时应用。在各种改进类算法中,非迭代的Nie-Tan(NT)算法可节省计算消耗。此外,连续版本NT(CNT,continuous version of NT)算法被证明是计算质心的准确算法。本文比较了离散版本NT算法中求和运算和连续版本NT算法中求积分运算,通过四个计算机仿真例子证实了当适度增加区间二型模糊集主变量采样个数时,NT算法的计算结果可以精确地逼近CNT算法。     

Learning about multiplication by comparing algorithms: “One times one,but actually they are ten times ten”

Multiplication algorithms in primary school are still frequently introduced with little attention to meaning. We present a case study focusing on a third grade class that engaged in comparing two algorithms and discussing “why they both work”. The objectives of the didactical intervention were to foster students' development of mathematical meanings concerning multiplication algorithms, and their development of an attitude to judge and compare the value and efficiency of different algorithms. Underlying hypotheses were that it is possible to promote the simultaneous unfolding of the semiotic potential of two algorithms, considered as cultural artifacts, with respect to the objectives of the didactical intervention, and to establish a fruitful synergy between the two algorithms. As results, this study sheds light onto the new theoretical construct of “bridging sign”, illuminating students’ meaning-making processes involving more than one artifact; and it provides important insight into the actual unfolding of the hypothesized potential of the algorithms.     

Seismic gyrotropy as a result of rock-microstructure dissymmetry

Seismic investigations show that rocks exhibit not only anisotropic properties but also gyrotropic ones. Recently, the phenomenological theory has been developed to describe the phenomenon ‘seismic gyrotropy'. The paper gives a possible explanation of the gyrotropic properties of rocks on a microlevel. A gyrotropic model of grainy rock with dissymetry in its microstructure is presented. The model is built on a principle ‘azimuthal turn plus translation'. The mathematical and physical formulations of the problem are discussed. An algorithm is constructed to find the displacements, their first and second derivatives with respect to spatial coordinates as well as stresses inside a grain, an element of the model. Mathematical modelling of elastic-wave propagation in the model considered enabled to demonstrate that the model possesses gyrotropic properties, i.e., it rotates on a polarization vector. Gyration constants are determined.     

A statistical model for global optimization by means of select and clone

A statistical model tor giobai optimization is constructed generalizing some properties ofthe Wiener process to the multidimensional case. A new approach, which is similar to the Branch and Bound approach, is proposed to the construction of algorithms based on statistical models. A two dimensional version of the algorithm is implemented, and test results are presented     

Time-irreversibility is hidden within Newtonian mechanics

ABSTRACT

We develop a bit-reversible implementation of Milne's fourth-order predictor algorithm so as to generate precisely time-reversible simulations of irreversible processes. We apply our algorithm to the collision of two zero-temperature Morse-potential balls, which collide to form a warm liquid oscillating drop. The oscillations are driven by surface tension and damped by the viscosities. We characterise the ‘important’ Lyapunov-unstable particles during the collision and equilibration phases in both time directions to demonstrate the utility of the Milne algorithm in exposing ‘Time's Arrow’.     

An analysis of the size of the minimum dominating sets in random recursive trees, using the Cockayne-Goodman-Hedetniemi algorithm

A random recursive tree on n vertices is either a single isolated vertex (for n=1) or is a vertex v_n connected to a vertex chosen uniformly at random from a random recursive tree on n−1 vertices. Such trees have been studied before [R. Smythe, H. Mahmoud, A survey of recursive trees, Theory of Probability and Mathematical Statistics 51 (1996) 1-29] as models of boolean circuits. More recently, Barabási and Albert [A. Barabási, R. Albert, Emergence of scaling in random networks, Science 286 (1999) 509-512] have used modifications of such models to model for the web and other “power-law” networks.A minimum (cardinality) dominating set in a tree can be found in linear time using the algorithm of Cockayne et al. [E. Cockayne, S. Goodman, S. Hedetniemi, A linear algorithm for the domination number of a tree, Information Processing Letters 4 (1975) 41-44]. We prove that there exists a constant d?0.3745… such that the size of a minimum dominating set in a random recursive tree on n vertices is dn+o(n) with probability approaching one as n tends to infinity. The result is obtained by analysing the algorithm of Cockayne, Goodman and Hedetniemi.