A comparative study of particle swarm optimization and its variants for phase stability and equilibrium calculations in multicomponent reactive and non-reactive systems

Particle swarm optimization is a novel evolutionary stochastic global optimization method that has gained popularity in the chemical engineering community. This optimization strategy has been successfully used for several applications including thermodynamic calculations. To the best of our knowledge, the performance of PSO in phase stability and equilibrium calculations for both multicomponent reactive and non-reactive mixtures has not yet been reported. This study introduces the application of particle swarm optimization and several of its variants for solving phase stability and equilibrium problems in multicomponent systems with or without chemical equilibrium. The reliability and efficiency of a number of particle swarm optimization algorithms are tested and compared using multicomponent systems with vapor–liquid and liquid–liquid equilibrium. Our results indicate that the classical particle swarm optimization with constant cognitive and social parameters is a reliable method and offers the best performance for global minimization of the tangent plane distance function and the Gibbs energy function in both reactive and non-reactive systems.     

Understanding the Buoy Effect of Surface-Enriched Pt Complexes in Ionic Liquids: A Combined ARXPS and Pendant Drop Study**

Recently, we demonstrated that Pt catalyst complexes dissolved in the ionic liquid (IL) [C₄C₁Im][PF₆] can be deliberately enriched at the IL surface by introducing perfluorinated substituents, which act like buoys dragging the metal complex towards the surface. Herein, we extend our previous angle-resolved X-ray photoelectron spectroscopy (ARXPS) studies at complex concentrations between 30 and 5 %_mol down to 1 %_mol and present complementary surface tension pendant drop (PD) measurements under ultraclean vacuum conditions. This combination allows for connecting the microscopic information on the IL/gas interface derived from ARXPS with the macroscopic property surface tension. The surface enrichment of the Pt complexes is found to be most pronounced at 1 %_mol. It also displays a strong temperature dependence, which was not observed for 5 %_mol and above, where the surface is already saturated with the complex. The surface enrichment deduced from ARXPS is also reflected by the pronounced decrease in surface tension with increasing concentration of the catalyst. We furthermore observe by ARXPS and PD a much stronger surface affinity of the buoy-complex as compared to the free ligands in solution. Our results are highly interesting for an optimum design of IL-based catalyst systems with large contact areas to the surrounding reactant/product phase, such as in supported IL phase (SILP) catalysis.     

α，α‘—二氧代烯酮环二硫代缩酮类化合物的特征红外光谱（Ⅲ）

研究了5种α，α‘-二氧代烯酮环二硫代缩酮类化合物的碳基、碳碳双键、碳硫等一些特征红外光谱，尤其着重研究了共轭体系下的各种特征谱带随化学结构而变化的规律。     

Positive Semidefinite Rank-Based Correlation Matrix Estimation With Application to Semiparametric Graph Estimation

Many statistical methods gain robustness and flexibility by sacrificing convenient computational structures. In this article, we illustrate this fundamental tradeoff by studying a semiparametric graph estimation problem in high dimensions. We explain how novel computational techniques help to solve this type of problem. In particular, we propose a nonparanormal neighborhood pursuit algorithm to estimate high-dimensional semiparametric graphical models with theoretical guarantees. Moreover, we provide an alternative view to analyze the tradeoff between computational efficiency and statistical error under a smoothing optimization framework. Though this article focuses on the problem of graph estimation, the proposed methodology is widely applicable to other problems with similar structures. We also report thorough experimental results on text, stock, and genomic datasets.     

Dispersion Stability and Particle Characterization by Sedimentation Kinetics in a Centrifugal Field

ABSTRACT

The analysis of sedimentation or flotation (creaming) by detecting the transmission profile over the entire sample height in an analytical centrifuge (using a Stability Analyzer) is described and illustrated for a diverse range of practical dispersions and emulsions. It is also illustrated how to use extrapolated results to estimate dispersion shelf life stability for samples in a gravitational field. Formulation optimization, such as choosing appropriate surfactant levels, is also shown to be a practical application of such methods.     

Order sequencing on a unidirectional cyclical picking line

A real life order-picking configuration that requires multiple pickers to cyclically move around fixed locations in a single direction is considered. This configuration is not the same, but shows similarities to, unidirectional carousel systems described in literature. The problem of minimising the pickers’ travel distance to pick all orders on this system is a variant of the clustered travelling salesman problem. An integer programming (IP) formulation of this problem cannot be solved in a realistic time frame for real life instances of the problem. A relaxation of this IP formulation is proposed that can be used to determine a lower bound on an optimal solution. It is shown that the solution obtained from this relaxation can always be transformed to a feasible solution for the IP formulation that is, at most, within one pick cycle of the lower bound. The computational results and performance of the proposed methods as well as adapted order sequencing approaches for bidirectional carousel systems from literature are compared to one another by means of real life historical data instances obtained from a retail distribution centre.     

On the penetration of a rotating impactor into an elastic-plastic medium

This research is devoted to the modeling of high-speed rectilinear penetration of a rigid axisymmetric body (impactor with a flat bluntness) into an elastic–plastic media with account for its rotation about the axis of symmetry. The body has an arbitrary shape of the meridian. The resistance to the motion is represented as the sum of the body drag and the contribution of friction. The dynamic system governing the body motion is derived and the qualitative and numerical analysis of the projectile movement and perforation of a slab are performed. The problem of shape optimization of impactor with a flat bluntness is studied using evolutionary algorithm.     

An improved strongly sub-feasible SSLE method for optimization problems and numerical experiments

In this paper, the super-linearly and quadratically convergent strong sub-feasible method [J.L. Li, J.B. Jian, A superlinearly and quadratically convergent strongly subfeasible method for nonlinear inequality constrained optimization, OR Transactions, 7 (2) (2003) 21-34] for nonlinear inequality constrained optimization is improved, such that the iterative points can get into the feasible region after a finite number of iterations. As a result, a strict restricted condition can be overcome. Another two contributions of this paper are that a new bidirectional Armijo line search is presented and a lot of numerical comparison results are reported.