Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems

The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics,in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions.This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model,ABEEM/MM,in the investigations of ion hydration,metalloproteins and ion-DNA bases systems.Based on high-level quantum chemistry calculations,the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures,activities,energetics,and thermodynamic and kinetic properties of these ion-containing systems.The results show that the performance of ABEEM/MM is generally better than that of the common force fields,and its accuracy can reach or approach that of the high-level ab initio MP2 method.These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems,the structures and properties of metalloproteins and other related ion-containing systems.     

Decentralized adaptive neural control of nonlinear systems with unknown time delays

In this paper, a novel decentralized adaptive neural control scheme is proposed for a class of uncertain multi-input and multi-output (MIMO) nonlinear time-delay systems. RBF neural networks (NNs) are used to tackle unknown nonlinear functions, then the decentralized adaptive NN tracking controller is constructed by combining Lyapunov–Krasovskii functions and the dynamic surface control (DSC) technique along with the minimal-learning-parameters (MLP) algorithm. The proposed controller guarantees semi-global uniform ultimate boundedness (SGUUB) of all the signals in the closed-loop large-scale system, while the tracking errors converge to a small neighborhood of the origin. An advantage of the proposed control scheme lies in that the number of adaptive parameters for each subsystem is reduced to one, and three problems of “computational explosion,” “dimension curse” and “controller singularity” are solved, respectively. Finally, a numerical simulation is presented to demonstrate the effectiveness and performance of the proposed scheme.     

亚微米颗粒化凹凸棒石粉体对45#钢的减摩与自修复

利用球磨法将具有纤维束结构的一维纳米凹凸棒石粉体进行亚微米颗粒化改造.将亚微米颗粒化凹凸棒石粉体分散在长城牌柴油机润滑油CD 15W/40中,利用端面摩擦磨损试验和环-块摩擦磨损试验考察其减摩与自修复性能,并与未添加凹凸棒石粉体的CD 15W/40进行对比.借助XRD、SEM、TEM、EDX和XPS对试验样品进行了分析测试,并探讨了亚微米颗粒化凹凸棒石粉体对45#钢磨损表面的自修复机理.结果表明:高能球磨可以完成将纤维状的凹凸棒石粉体向颗粒状转变的过程,改造后的粉体物相组成为凹凸棒石和石英,粒度属于亚微米级;CD15W/40添加亚微米颗粒化凹凸棒石粉体后,其减摩性提升58.4%;与CD 15W/40润滑表面相比,加入亚微米颗粒化凹凸棒石粉体后,磨损表面光滑,没有明显犁沟、点蚀坑和表面材料塑性变形等现象;磨痕处存在与基体材料不同的修复区域,该修复区域沉积了O、Si、Fe等元素,说明亚微米颗粒化凹凸棒石粉体对45#钢具有优良的减摩性和自修复性能.     

Worst-case analysis for flow shop scheduling problems with an exponential learning effect

A real industrial production phenomenon, referred to as learning effects, has drawn increasing attention. However, most research on this issue considers only single machine problems. Motivated by this limitation, this paper considers flow shop scheduling problems with an exponential learning effect. By the exponential learning effect, we mean that the processing time of a job is defined by an exponent function of its position in a processing permutation. The objective is to minimize one of the four regular performance criteria, namely, the total completion time, the total weighted completion time, the discounted total weighted completion time, and the sum of the quadratic job completion times. We present heuristic algorithms by using the optimal permutations for the corresponding single-machine scheduling problems. We also analyse the worst-case bound of our heuristic algorithms.     

Erdos-Ko-Rado Theorems of Labeled Sets

For k = (k1, ··· , kn) ∈ Nn, 1 ≤ k1 ≤···≤ kn, let Lkr be the family of labeled r-sets on k given by Lkr := {{(a1, la1), ··· , (ar, lar)} : {a1, ··· , ar} ■[n],lai ∈ [kai],i = 1, ··· , r}. A family A of labeled r-sets is intersecting if any two sets in A intersect. In this paper we give the sizes and structures of intersecting families of labeled r-sets.     

Parameter identification and optimization algorithm in microbial continuous culture

In this study, a novelty mathematical model is established to formulate the continuous culture of glycerol to 1,3-Propanediol (1,3-PD) by Klebsiella pneumoniae, in which the inhibition of 3-hydroxypropionaldehyde (3-HPA) to cells growth and activity of some enzymes (such as glycerol dehydratase (GDHt) and 1,3-PD oxidoreductase (PDOR)), and the passive diffusion and active transport of glycerol and 1,3-PD across cell membrane are all taken into consideration. Taking the mean relative error between the experimental data and calculated values as the performance index, a parameter identification model involving multiple nonlinear dynamic systems is presented. The identifiability of the parameter identification model is also proved. Finally, an improved particle swarm optimization (PSO) algorithm is constructed to find the optimal parameters for the systems under substrate limitation and excess conditions, respectively. Numerical results not only show that the established model can be used to describe the continuous fermentation reasonably, but also the improved PSO algorithm is valid.     

Periodic solution of a chemostat model with variable yield and impulsive state feedback control

In this paper, a chemostat model with variable yield and impulsive state feedback control is considered. We obtain sufficient conditions of the globally asymptotical stability of the system without impulsive state feedback control. We also obtain that the system with impulsive state feedback control has periodic solution of order one. Sufficient conditions for existence and stability of periodic solution of order one are given. In some cases, it is possible that the system exists periodic solution of order two. Our results show that the control measure is effective and reliable.     

Further results on planar DO functions and commutative semifields

It is proven that any Dembowski–Ostrom polynomial is planar if and only if its evaluation map is 2-to-1, which can be used to explain some known planar Dembowski–Ostrom polynomials. A direct connection between a planar Dembowski–Ostrom polynomial and a permutation polynomial is established if the corresponding semifield is of odd dimension over its nucleus. In addition, all commutative semifields of order 3⁵ are classified.     

多圆盘Hardy空间的不变子空间(英文)

设M是多圆盘Hardy空间H²（Tⁿ）的不变子空间.R_zi是以坐标函数z_i（i=1,2,…,n）为符号的乘法算子在M上的限制.本文作者证明了,存在一个内函数q,使得M=qH²（Tⁿ）当且仅当对i≠j,R_ziR_zj^*=R_zj^*R_zi.     

环境约束下中国地区物流业全要素生产率重估及收敛性研究

利用基于方向距离函数的Malmquist-Luenberger(ML)生产率指数方法对环境约束下中国1997-2009年30个省级地区物流业全要素生产率增长及其成分进行了重新估算,并通过技术创新者研究,分析了推动生产可能性边界外移的地区.研究发现:忽视非期望产出的传统Malmquist指数方法会低估物流业技术效率水平、高估物流业技术进步指数和全要素生产率指数.环境约束下我国物流业ML生产率指数年均增长率呈现下降趋势,下降的原因一方面是由于技术效率偏低阻碍了生产率的增长,另一方面是我国物流业技术进步的动力不足所致,物流环境技术创新主要集中于东部和西部地区个别省份,中部地区技术创新水平较低.收敛性检验表明,研究样本期内,全国以及三大地区物流业全要素生产率均存在显著的收敛趋势.