Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers

The elongation method with intermediate mechanical and electrostatic embedding (ELG-IMEE) is proposed. The electrostatic embedding uses atomic charges generated by a charge sensitivity analysis (CSA) method and parameterized for three different population analyses, namely, the Merz–Singh–Kollman scheme, the charge model 5, and the atomic polar tensor. The obtained CSA models were tested on two model systems. Test calculations show that the electrostatic embedding provides several times of decrease in the difference of energies of testing and reference calculations in comparison with the conventional elongation approach (ELG). The mechanical embedding is implemented in a combination of the conventional elongation method and the ONIOM approach. Moreover, it was demonstrated that the geometry optimization with the ELG-IMEE reduces the errors in the optimized structures by about one order in root-mean-square deviation, when compared to ELG.     

Is it worthwhile to go beyond the local-density approximation in subsystem density functional theory?

Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of extended chemical systems into the realm of high accuracy calculations. To improve its accuracy it is of interest to develop kinetic energy density functional approximations specifically for FDE applications. In the study reported here we focused on optimizing parameters of a generalized gradient approximation-like kinetic energy functional with the purpose of better describing electron excitation energies. We found that our optimized parametrizations, named excPBE and excPBE-3 (as these are derived from a Perdew-Burke-Ernzerhof-like parametrization), could not yield improvements over available functionals when applied on a test set of systems designed to probe solvatochromic shifts. Moreover, as several different functionals yielded very similar errors to the simple local-density approximation (LDA), it is questionable whether it is worthwhile to go beyond the LDA in this context.     

Multiobjective Optimization of Fabrication Parameters of Jute Fiber/Polyester Composites with Egg Shell Powder and Nanoclay Filler

In the present study, a model is presented to optimize the fabrication parameters of natural fiber reinforced polyester matrix composites with dual fillers. In particular, jute fiber mat was chosen as reinforcement and eggshell powder (ESP) and montmorillonite nanoclay (NC) were selected as fillers. The weight per square meter (GSM) of the fiber, the weight percentage of ESP and NC have been chosen as independent variables and the influence of these variables on tensile, flexural and impact strength of the composite has been inspected. The permutations of the different combinations of factors are intended to accomplish higher interfacial strength with the lowest possible number of tested specimens. The experiments were designed by the Taguchi strategy and a novel multi-objective optimization technique named COPRAS (COmplex PRoportional ASsessment of alternatives) was used to determine the optimal parameter combinations. Affirmation tests were performed with the optimal parameter settings and the mechanical properties were evaluated and compared. Experimental results show that fiber GSM and eggshell powder content are significant variables that improve mechanical strength, while the nanoclay appears less important.     

超级电容器容量特性的试验研究

通过两阶段充电时间序列设计与试验研究,分析充电电流分别与碳基超级电容器的实际电容量、有效储能量和充电效率之间的定量拟合关系。在室温条件下,实际电容量与充电电流的定量关系比较符合指数函数描述,拟合曲线的相关系数均大于0.99;标称电容量为0.5MF的碳基超级电容器在充电电流小于220A的条件下保持着较高的储能水平,但当充电电流超过220A,该超级电容器的总有效储能量急剧衰减,这表明超级电容器的最佳储能水平受充电参数优化范围的制约。     

基于相场描述的拉压不对称强度结构拓扑优化

运用了基于相场描述的拓扑优化方法,来寻找在拉伸和压缩中表现出不对称强度行为的连续体结构的最优布局。依据Drucker-Prager屈服准则和幂率插值方案,优化问题可以描述为在局部应力约束下的最小化结构的体积。用qp放松法来解决应力约束的奇异性,并采用基于P-norm函数的聚合方法对应力约束进行凝聚,该方法实现了约束个数的降低,同时引入了稳定转化法来处理大量的局部应力约束和高度非线性的应力行为,以修正应力,提高优化收敛的稳定性。在优化问题求解时,使用拉格朗日乘子法对目标函数和应力约束进行处理。利用伴随变量法进行灵敏度分析,并通过求解Allen-Cahn方程更新相场函数设计变量。数值算例证明了该优化模型和相应数值技术的有效性,相关算例还揭示了考虑拉压不同强度和考虑同拉压强度约束时得到的结构优化拓扑构型具有显著的差异。     

基于三线性分灾模型的结构多目标抗震优化设计

基于分灾抗震设计概念,发展了基于三线性分灾模型的结构多目标优化设计方法。以防屈曲支撑为分灾构件的框架结构为例,针对分灾构件设计参数,采用多目标遗传算法进行分灾结构多目标优化设计。最终得到了分灾框架结构分灾构件用量和层间位移角等重要特性的多目标优化关系,并进行了相关讨论。结果表明,结构多目标分灾优化模型可以综合考虑结构造价和抗震性能等,并可以根据目标偏好有效地满足设计需求;分灾构件对抗震性能的作用随着震级增大而增强,使用分灾构件的结构能够更好地抵御强震的作用。     

Multi-Objective Optimization of Braun-Type Exothermic Reactor for Ammonia Synthesis

The exothermic reactor for ammonia synthesis is a primary device determining the performance of the energy storage system. The Braun-type ammonia synthesis reactor is used as the exothermic reactor to improve the heat release rate. Due to the entirely different usage scenarios and design objectives, its parameters need to be redesigned and optimized. Based on finite-time thermodynamics, a one-dimensional model is established to analyze the effects of inlet gas molar flow rate, hydrogen–nitrogen ratio, reactor length and inlet temperature on the total entropy generation rate and the total exothermic rate of the reactor. It’s found that the total exothermic rate mainly depends on the inlet molar flow rate. Furthermore, considering the minimum total entropy generation rate and maximum total exothermic rate, the NSGA-II algorithm is applied to optimize seven reactor parameters including the inlet molar flow rate, lengths and temperatures of the three reactors. Lastly, the optimized reactor is obtained from the Pareto front using three fuzzy decision methods and deviation index. Compared with the reference reactor, the total exothermic rate of the optimized reactor is improved by 12.6% while the total entropy generation rate is reduced by 3.4%. The results in this paper can provide some guidance for the optimal design and application of exothermic reactors in practical engineering.     

基于移动可变形孔洞方法的超弹性结构拓扑优化

现有隐式拓扑优化方法在进行超弹性结构拓扑优化设计时,具有设计变量多、中间设计有限元分析存在严重的收敛性和设计结果无法直接导入CAD/CAE系统等问题。为解决这些问题,提出了一种基于移动可变形孔洞的显式拓扑优化方法来进行承受大变形的超弹性结构设计,材料本构采用常用的Mooney-Rivlin模型。首先,介绍了移动可变形孔洞方法的基本思想和可变形孔洞的显式描述方法;其次,构造了基于移动可变形孔洞方法的超弹性结构拓扑优化的数学列式,给出了相应的灵敏度结果;最后,通过数值算例验证了本方法的有效性。数值结果表明,该方法可以通过较少的设计变量和非常稳健的优化过程,给出边界由B样条曲线描述且可与CAD/CAE软件无缝连接的超弹性结构设计。     

An Efficient Deacidification Process for Safflower Seed Oil with High Nutritional Property through Optimized Ultrasonic-Assisted Technology

Safflower seed oil (SSO) is considered to be an excellent edible oil since it contains abundant essential unsaturated fatty acids and lipid concomitants. However, the traditional alkali-refined deacidification process of SSO results in a serious loss of bioactive components of the oil and also yields massive amounts of wastewater. In this study, SSO was first extracted by ultrasonic-assisted ethanol extraction (UAEE), and the extraction process was optimized using random centroid optimization. By exploring the effects of ethanol concentration, solid–liquid ratio, ultrasonic time, and the number of deacidification times, the optimum conditions for the deacidification of safflower seed oil were obtained as follows: ethanol concentration 100%, solid–liquid ratio 1:4, ultrasonic time 29 min, and number of deacidification cycles (×2). The deacidification rate was 97.13% ± 0.70%, better than alkali-refining (72.16% ± 0.13%). The values of acid, peroxide, anisidine and total oxidation of UAEE-deacidified SSO were significantly lower than those of alkali-deacidified SSO (p < 0.05). The contents of the main lipid concomitants such as tocopherols, polyphenols, and phytosterols in UAEE-decidified SSO were significantly higher than those of the latter (p < 0.05). For instance, the DPPH radical scavenging capacity of UAEE-processed SSO was significantly higher than that of alkali refining (p < 0.05). The Pearson bivariate correlation analysis before and after the deacidification process demonstrated that the three main lipid concomitants in SSO were negatively correlated with the index of peroxide, anisidine, and total oxidation values. The purpose of this study was to provide an alternative method for the deacidification of SSO that can effectively remove free fatty acids while maintaining the nutritional characteristics, physicochemical properties, and antioxidant capacity of SSO.