Conformationally Selective Synthesis of Mononitrocalix[4]arene in Cone or Partial Cone

Nitro‐substituted calixarenes in a cone and a partial cone conformation were prepared selectively using distinct synthetic routes. The selective nitration of tris‐ or penta‐substituted phenols of calix[4]arene or calix[6]arene provided mononitrocalix[n ]arenes (n  =  4, 6). Subsequent addition of ethylene glycol (EG) moieties to mononitrocalix[4]arene provided tetraEGylcalix[4]arene in locked partial cone conformation. By an alternative route – initial addition of EG moieties to the non‐derivatized calix[4]arene followed by the uncontrolled nitration – provided mononitro‐ and dinitro‐tetraEGylcalix[4]arenes locked in the cone conformation. These nitrocalix[4]arenes with locked cone or partial cone conformation are useful building blocks for further assembly of supramolecular systems, especially in the area of material sciences.     

Enhancement of nonlinear optical properties of nanocarbon cluster C60 by aluminum doping

The search for good nonlinear optical (NLO) materials is of utmost importance in laser technology and optical information science, making it a popular research topic in materials science. It is reported that the introduction of alkali metal Li can enhance the NLO properties of nanocarbon materials. Here, metal Al, which exhibits similar electron transfer characteristics to Li, was used for the first time to enhance the NLO properties of nanocarbon cluster C₆₀, which possesses a large delocalized π structure and the highest yield in the fullerene family. Density functional theory calculations in combination with Boltzmann distribution showed that the most thermodynamically stable Al@I_h(1812)-C₆₀ exhibited good second-order NLO properties, which originated from the noncentrosymmetry geometry and one extra delocalized electron on I_h(1812)-C₆₀ from the 3p shell of inner Al. Density of state analysis indicated that the molecular orbitals of Al@I_h(1812)-C₆₀ were primarily formed by I_h(1812)-C₆₀ with minimal Al participation, and the presence of Al always resulted in an antibonding orbital effect. Bond critical point and electron localization function analyses indicated almost no covalent interaction between Al and I_h(1812)-C₆₀. Exohedral functionalization was employed to further stabilize Al@I_h(1812)-C₆₀ with radical character, and the infrared spectrum was also analyzed in detail. This study has promising implications for expanding the potential applications of fullerenes in optical devices.     

水蒸汽流化条件下的煤气化实验与模型研究

本文在实验室条件下对赤峰的两种褐煤进行了煤热解气化实验研究，考察了气化室温度和流化状态等实验条件变化对煤气产率，组分的影响，得到了具体条件下的煤气化综合过程实验数据。     

A multi-parametric programming approach for multilevel hierarchical and decentralised optimisation problems

In this paper, we outline the foundations of a general global optimisation strategy for the solution of multilevel hierarchical and general decentralised multilevel problems, based on our recent developments on multi-parametric programming and control theory. The core idea is to recast each optimisation subproblem, present in the hierarchy, as a multi-parametric programming problem, with parameters being the optimisation variables belonging to the remaining subproblems. This then transforms the multilevel problem into single-level linear/convex optimisation problems. For decentralised systems, where more than one optimisation problem is present at each level of the hierarchy, Nash equilibrium is considered. A three person dynamic optimisation problem is presented to illustrate the mathematical developments.     

Path-following interior point algorithms for the Cartesian <Emphasis Type="Italic">P</Emphasis><Subscript>*</Subscript>(κ)-LCP over symmetric cones

In this paper, we establish a theoretical framework of path-following interior point algorithms for the linear complementarity problems over symmetric cones (SCLCP) with the Cartesian P _*(κ)-property, a weaker condition than the monotonicity. Based on the Nesterov-Todd, xy and yx directions employed as commutative search directions for semidefinite programming, we extend the variants of the short-, semilong-, and long-step path-following algorithms for symmetric conic linear programming proposed by Schmieta and Alizadeh to the Cartesian P _*(κ)-SCLCP, and particularly show the global convergence and the iteration complexities of the proposed algorithms. This work was supported by National Natural Science Foundation of China (Grant Nos. 10671010, 70841008)     

Convex Normalizations in Lift-and-Project Methods for 0–1 Programming

Branch-and-Cut algorithms for general 0–1 mixed integer programs can be successfully implemented by using Lift-and-Project (L&P) methods to generate cuts. L&P cuts are drawn from a cone of valid inequalities that is unbounded and, thus, needs to be truncated, or normalized. We consider general normalizations defined by arbitrary closed convex sets and derive dual problems for generating L&P cuts. This unified theoretical framework generalizes and covers a wide group of already known normalizations. We also give conditions for proving finite convergence of the cutting plane procedure that results from using such general L&P cuts.     

On affine scaling and semi-infinite programming

We consider an extension of the affine scaling algorithm for linear programming problems with free variables to problems having infinitely many constraints, and explore the relationship between this algorithm and the finite affine scaling method applied to a discretization of the problem.This material is based on research supported by Air Force Office of Scientific Research Grant AFOSR 89-0410.     

A Goal Programming model of the reference point method

Real-life decision problems are usually so complex they cannot be modeled with a single objective function, thus creating a need for clear and efficient techniques of handling multiple criteria to support the decision process. The most commonly used technique is Goal Programming. It is clear and appealing, but in the case of multiobjective optimization problems strongly criticized due to its noncompliance with the efficiency (Pareto-optimality) principle. On the other hand, the reference point method, although using similar control parameters as Goal Programming, always generates efficient solutions. In this paper, we show how the reference point method can be modeled within the Goal Programming methodology. It allows us to simplify implementations of the reference point method as well as shows how Goal Programming with relaxation of some traditional assumptions can be extended to a multiobjective optimization technique meeting the efficiency principle.     

Analysis of multiobjective decision problems by the indifference band approach

A new approach, based on indifference band, for analyzing problems with multiple objectives is described. The relations of this approach to some previous results are given. Methods for generating nondominated solutions are supplied.     

A relaxed primal-dual path-following algorithm for linear programming

In this paper, we provide an easily satisfied relaxation condition for the primaldual interior path-following algorithm to solve linear programming problems. It is shown that the relaxed algorithm preserves the property of polynomial-time convergence. The computational results obtained by implementing two versions of the relaxed algorithm with slight modifications clearly demonstrate the potential in reducing computational efforts.Partially supported by the North Carolina Supercomputing Center, the 1993 Cray Research Award, and a National Science Council Research Grant of the Republic of China.