一种自适应人工蜂群算法求解U型顺序相依拆卸线平衡问题

产品拆卸过程中零部件之间会相互干扰影响任务作业时间,基于该情形构建了多目标U型SDDLBP优化模型,并提出一种自适应ABC算法。所提算法设计了自适应动态邻域搜索方法,以提高局部开发能力;采用了轮盘赌与锦标赛法结合的分段选择法,以有效评价并选择蜜源进行深度开发;建立了基于当前最优解的变异操作,以提高全局探索能力快速跳出局部最优。最后,通过算例测试和实例分析验证算法的高效性。     

Ionic Pd/NHC Catalytic System Enables Recoverable Homogeneous Catalysis: Mechanistic Study and Application in the Mizoroki–Heck Reaction

N-Heterocyclic carbene (NHC) ligands are ubiquitously utilized in catalysis. A common catalyst design model assumes strong M–NHC binding in this metal–ligand framework. In contrast to this common assumption, we demonstrate here that lability and controlled cleavage of the M−NHC bond (rather than its stabilization) could be more important for high-performance catalysis at low catalyst concentrations. The present study reveals a dynamic stabilization mechanism with labile metal–NHC binding and [PdX₃]⁻[NHC-R]⁺ ion pair formation. Access to reactive anionic palladium intermediates formed by dissociation of the NHC ligands and plausible stabilization of the molecular catalyst in solution by interaction with the [NHC-R]⁺ azolium ion is of particular importance for an efficient and recyclable catalyst. These ionic Pd/NHC complexes allowed for the first time the recycling of the complex in a well-defined form with isolation at each cycle. Computational investigation of the reaction mechanism confirms a facile formation of NHC-free anionic Pd in polar media through either Ph–NHC coupling or reversible H–NHC coupling. The present study formulates novel ideas for M/NHC catalyst design.     

Highly Enantioselective Catalytic Kinetic Resolution of α-Branched Aldehydes through Formal Cycloaddition with Homophthalic Anhydrides

A new catalytic methodology was developed to promote an efficient one-pot kinetic resolution of racemic aldehydes with selectivity (s*) of up to 91 (99:1 d.r., >99 % ee) in a cycloaddition reaction with enolizable anhydrides to afford dihydroisocoumarin products (a core prevalent in natural products and molecules of medicinal interest) containing three contiguous stereocentres.     

Investigating the Dynamic Viscoelasticity of Single Polymer Chains using Atomic Force Microscopy

In single‐molecule force spectroscopy (SMFS), many studies have focused on the elasticity and conformation of polymer chains, but little attention has been devoted to the dynamic properties of single polymer chains. In this study, we measured the energy dissipation and elastic properties of single polystyrene (PS) chains in toluene, methanol, and N,N‐dimethylformamide using a homemade piezo‐control and data acquisition system externally coupled to a commercial atomic force microscope (AFM), which provided more accurate information regarding the dynamic properties of the PS chains. We quantitatively measured the chain length‐dependent changes in the stiffness and viscosity of a single chain using a phenomenological model consistent with the theory of viscoelasticity for polymer chains in dilute solution. The effective viscosity of a polymer chain can be determined using the Kirkwood model, which is independent of the intrinsic viscosity of the solvent and dependent on the interaction between the polymer and solvent. The results indicated that the viscosity of a single PS chain is dominated by the interaction between the polymer and solvent. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 1736–1743     

Behavior of metal complexes of polyacrylic acid in solutions

Metal complexes of polyacrylic acid containing Li, Li, and Cu, or Li and Zn have been studied in saline aqueous solutions using molecular hydrodynamics and light scattering methods. Intrinsic viscosities, weight-average molar masses, hydrodynamic radii, and radii of gyration were obtained. It was shown that the macromolecules of polymetalloacrylates containing divalent metals form small and large supramolecular structures, their dimensions, and composition being dependent on the ionic strength of the solution.     

具有学习和退化效应的单机干扰管理问题

针对工件同时具有学习和退化效应、机器具有可用性限制这一问题,建立可预见性单机干扰管理模型。在这一模型中,工件的加工时间是既与工件所排的加工位置又与工件开始加工的时间有关的函数。同时,在生产过程中由于机器发生故障或定期维修等扰动事件导致机器在某段时间内不能加工工件。目标是在同时考虑原目标函数和由扰动造成的偏离函数的情况下,构建一个新的最优时间表序列。根据干扰度量函数的不同研究了两个问题,第一个问题的目标函数是极小化总完工时间与总误工时间的加权和;第二个问题的目标函数是极小化总完工时间与总提前时间的加权和。对于所研究的问题,首先证明了最优排序具有的性质,然后建立了相应的拟多项式时间动态规划算法。     

基于聚类和动态规划的组合路径策略

为提高电商仓库的拣货作业效率,本文提出了基于聚类和动态规划的组合路径策略,实现了生成路径消耗时间和路径长度之间的平衡,并将这一策略成功地应用到多区型仓库。该策略分四步:首先,根据待拣储位分布特征,运用聚类分析法对其进行分类;然后,以各类的首末储位作为节点,运用动态规划法对已得分类进行排序,得到相应的类序;其次,得到各类内部路径;最后,依次拣取待拣商品,并返回出发点完成拣货作业。在提出新的路径策略后,通过仿真方法将新策略与三种传统路径策略(穿越策略、最大间隙策略和混合策略)和一种优质算法(蚁群算法)进行了对比分析,结果表明:该策略具备良好的适用性和实用性。     

Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C-13C dipolar couplings

Structure determination of functional organic compounds remains a formidable challenge when the sample exists as a powder. Nuclear magnetic resonance crystallography approaches based on the comparison of experimental and Density Functional Theory (DFT)-computed ¹H chemical shifts have already demonstrated great potential for structure determination of organic powders, but limitations still persist. In this study, we discuss the possibility of using ¹³C-¹³C dipolar couplings quantified on powdered theophylline at natural isotopic abundance with the help of dynamic nuclear polarization, to realize a DFT-free, rapid screening of a pool of structures predicted by ab initio random structure search. We show that although ¹³C-¹³C dipolar couplings can identify structures possessing long range structural motifs and unit cell parameters close to those of the true structure, it must be complemented with other data to recover information about the presence and the chemical nature of the supramolecular interactions.     

AgAlSe2晶体高压相变的第一性原理研究

基于密度泛函理论,采用广义梯度近似法,研究了黄铜矿结构AgAlSe₂在高压下的晶体结构、晶格动力学稳定性与电子结构.结果显示:在0 GPa时AgAlSe₂的晶格参数与实验值吻合,在13.9 GPa附近,质量密度、Se-Ag键长、Se-Al键长、晶格常数a突然增大,相对晶胞体积V/V₀、晶格常数c突然减小,声子谱出现虚频,结构变得不稳定,带隙发生突变,数值呈减小趋势.表明AgAlSe₂晶体在13.9 GPa附近发生结构相变.该研究为AgAlSe₂晶体在理论上所能承受的高压提供信息支撑.     

Geometrical methods for analyzing the optimal management of tipping point dynamics

Natural resources are not infinitely resilient and should not be modeled as being such. Finitely resilient resources feature tipping points and history dependence. This paper provides a didactical discussion of mathematical methods that are needed to understand the optimal management of such resources: viscosity solutions of Hamilton–Jacobi–Bellman equations, the costate equation and the associated canonical equations, exact root counting, and geometrical methods to analyze the geometry of the invariant manifolds of the canonical equations. Recommendations for Resource Managers

• Management of natural resources has to take into account the possible breakdown of resilience and induced regime shifts.
• Depending on the characteristics of the resource and on its present and future economic importance, either for all initial states the same kind of management policy is optimal, or the type of the optimal management policy depends on the initial state.
• Modeling should reflect the finiteness of the data.