Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape

The partition-enabled analysis of cluster histograms (PEACH) method is used to calculate the free energy surface of NaCl aggregation using cluster statistics from MD simulations of small systems (40–90 ions plus solvent) in four solvents. In all cases (pure methanol, pure water, and two methanol/water mixtures) NaCl clusters show a transition from amorphous to rocksalt structure with increasing cluster size. The crossover sizes, and the apparent kinetic barrier to ordering, increase with increasing water content. Implications for the proposed two-step mechanism of NaCl crystal nucleation (in which the ordered structure emerges from a large disordered cluster), and how this mechanism might depend on solvent and on degree of supersaturation, are discussed. In pure water, nonideal crowding effects that promote clustering are identified from systematic concentration-dependent deviations between simulation results and the PEACH model fit. In contrast, the ability of PEACH to fit aggregation statistics in mixed solvents is consistent with negligible interactions between ions in different clusters. © 2018 Wiley Periodicals, Inc.     

二次阳极氧化技术的理论依据及其局限性

二次阳极氧化技术在多孔阳极氧化铝和氧化钛纳米管的制备过程中得到广泛应用,但其理论依据还不清楚。本文详细综述了二次阳极氧化和预压印技术的由来及其理论依据,阐明了二次阳极氧化过程中传统“场致助溶”理论无法解释的实验事实,分析了二次阳极氧化和预压印技术在多孔阳极氧化铝制备中的局限性和前提条件,并用氧气气泡模型对文献中报道的一些特殊孔道的形成机制进行了诠释,揭示了气泡模具和氧化物的黏性流动对圆柱形、规则有序孔道的形成的重要影响,展望了电子电流和氧气气泡模具对多孔氧化铝、氧化钛纳米管的制备和结构调控的指导作用。本综述对阳极氧化钛纳米管的制备和机理的深入研究,促进其在光催化和太阳能电池领域的应用有重要的意义。     

Two-Step Efficient Deterministic Secure Quantum Communication Using Three-Qubit W State

A two-step deterministic secure quantum communication (DSQC) scheme using blocks of three-qubit W state is proposed. In this scheme, the secret messages can be encoded by employing four two-particle unitary operations and directly decoded by utilizing the corresponding measurements in Bell basis or single-particle basis. Comparing with most previous DSQC protocols, the present scheme has a high total efficiency, which comes up to 50%. Apartfrom this, it has still the advantages of high capacity as each W state can carry two bits of secret information, and high intrinsic efficiency because almost all the instances are useful. Furthermore, the security of this communication can be ensured by the decoy particle checking technique and the two-step transmitting idea.     

解不适定算子方程的一个定常二步隐式迭代法

On the basis of an implicit iterative method for ill-posed operator equations,we introduce a relaxation factor and a weighted factor , and obtain a stationarytwo-step implicit iterative method. The range of the factors which guarantee theconvergence of iteration is explored.We also study the convergence properties and ratesfor both non-perturbed andperturbed equations.An implementable algorithm is presented by using Morozov discrepancy principle.The theoretical results show that the convergence rates of the new methods always lead to optimal convergentrates which are superior to those of the original one after choosing suitable relaxation and weightedfactors. Numerical examplesare also given, which coincide well with the theoretical results.     

数据处理服务外包企业多层复合技能人力资源调配问题研究

服务外包是推进我国产业结构调整的重要方式。数据处理作为服务外包中基础业务之一,对人力依赖程度很高。企业只有合理有效安排员工生产才能及时处理并以低成本交付订单。文章以数据处理业务为研究背景,考虑订单加工整个流程和员工技能种类,建立两步多层复合技能人力调配分段模型。选取实地调研企业数据运用模型进行求解。结果表明了模型的有效性,对于有效提升企业接包能力,促进我国服务外包发展有重要意义。     

两步共振光电离中的动力学过程分析

利用密度矩阵方程和麦克斯韦方程耦合,探讨了光学厚样品中两步共振光电离的物理机制,利用数值求解分析了有关原子及脉冲参量对分离效率的影响,给出了优化实验方案的一些限制条件,并对多脉冲相干类孤立子(Simulton)现象进行了初步讨论。     

全息、散班、云纹干涉法的Moiré几何原理

本文阐述了全息、散斑、云纹干涉法与Moiré几何理论的相似规律,用Moiré几何理论统一解释,比拟全息、散斑、云纹干涉法并给出相应的表达式。一、引言全息、     

相依回归系统回归系数的待定系数估计

对于两个相依线性回归方程组成的系统(1．1)，本文提出了β1的待定系数估计β^*1（k，c)=（x′1x1 k1)^-1(x′1y1-cσ12/σ22x′1N2y2)，其中岭参数k≥0．c是待定系数．与β^*1(k，c)对应的非限定两步估计记为β^41(T，k，c)．当c=1时β^*1(k,1)=β1(k)和β^*1(T,k,1)=β1(T,k)等干[6]引入的一双有偏估计，结果表明总可以选取适当的c值和k值使β^*1(k，c)和β^*1(T,k，c)在均方误差阵准则下分别优于β1和β1(T)，并讨论了c值的最佳选择问题．     

Projected quasi-Newton algorithm with trust region for constrained optimization

In Ref. 1, Nocedal and Overton proposed a two-sided projected Hessian updating technique for equality constrained optimization problems. Although local two-step Q-superlinear rate was proved, its global convergence is not assured. In this paper, we suggest a trust-region-type, two-sided, projected quasi-Newton method, which preserves the local two-step superlinear convergence of the original algorithm and also ensures global convergence. The subproblem that we propose is as simple as the one often used when solving unconstrained optimization problems by trust-region strategies and therefore is easy to implement.This research was supported in part by the National Natural Science Foundation of China.     

自消震全息教学实验仪

通过分析全息拍摄光路中各元件对防震的要求，选择一合适的拍摄光路，再加上机械方面的考虑，设计出一种无需防震台的全息实验装置。