Perkin—Elmer公司DSC-2C差示扫描量热仪数据处理站的改进与功能扩展

介绍了对Ｐｅｒｋｉｎ－Ｅｌｍｅｒ公司生产的ＤＳＣ－２Ｃ差示扫描量热仪数据处理站专用计算机原程序进行修改的工作，并与通用微机联用，改进了原数据处理站的输出方式，扩展了数据处理功能。     

On the complexity of four polyhedral set containment problems

A nonempty closed convex polyhedronX can be represented either asX = {x: Ax b}, where (A, b) are given, in which caseX is called anH-cell, or in the formX = {x: x = U + V, _j = 1, 0, 0}, where (U, V) are given, in which caseX is called aW-cell. This note discusses the computational complexity of certain set containment problems. The problems of determining if , where (i)X is anH-cell andY is a closed solid ball, (ii)X is anH-cell andY is aW-cell, or (iii)X is a closed solid ball andY is aW-cell, are all shown to be NP-complete, essentially verifying a conjecture of Eaves and Freund. Furthermore, the problem of determining whether there exists an integer point in aW-cell is shown to be NP-complete, demonstrating that regardless of the representation ofX as anH-cell orW-cell, this integer containment problem is NP-complete.     

大规模严格凸二次规划问题一个新算法

根据广义乘子法的思想,将具有等式约束和非负约束的凸二次规划问题转化只有非负约束的简单凸二次规划,通过简单凸二次规划来得到解等式约束一非负约束的凸二次规划新算法,新算法不用求逆矩阵,这样可充分保持矩阵的稀疏性,用来解大规模稀疏问题,数值结果表明：在微机４８６／３３上就能解较大规模的凸二次规划。     

Stereoselective Plasmonic Interaction in Peptide-tethered Photopolymerizable Diacetylenes Doped with Chiral Gold Nanoparticles

Designing polymeric systems with ultra-high optical activity is instrumental in the pursuit of smart artificial chiroptical materials, including the fundamental understanding of structure/property relations. Herein, we report a diacetylene ( DA ) moiety flanked by chiral D - and L -FF dipeptide methyl esters that exhibits efficient topochemical photopolymerization in the solid phase to furnish polydiacetylene ( PDA ) with desired control over the chiroptical properties. The doping of the achiral gold nanoparticles provides plasmonic interaction with the PDA s to render asymmetric shape to the circular dichroism bands. With the judicious design of the chiral amino acid ligand appended to the AuNPs, we demonstrate the first example of selective chiral amplification mediated by stereo-structural matching of the polymer-plasmonic AuNP hybrid pairs. Such ordered self-assembly aided by topochemical polymerization in peptide-tethered PDA provides a smart strategy to produce soft responsive materials for applications in chiral photonics.     

中山大学化学"拔尖计划"人才培养探索

介绍了中山大学化学学院"基础学科拔尖学生培养试验计划"项目的开展情况,从培养目标、实施探索和实施成效三个方面对近年来中山大学化学学院拔尖学生人才培养模式进行了系统全面的总结,为今后"拔尖计划"的实施和改进提供了有益的借鉴。     

弹塑性数值流形方法在边坡稳定分析中的应用

针对现有数值流形方法只能进行弹性计算的不足,建立了一个能够反映完整岩块弹塑性变形特征的本构模型,并借助VC++开发了内置该本构模型的弹塑性数值流形程序。利用该程序模拟了含单节理岩样的室内压缩试验,分析得到了其强度和变形特性,计算结果符合实际的物理现象,表明程序是正确有效的。考虑到数值流形方法本身能够有效模拟材料的不连续变形,新增的弹塑性分析功能又可以反映岩石的强度特性,将弹塑性数值流形程序应用于某含有不连续面的岩石边坡的稳定性分析。并结合锚杆单元的使用,对比分析了不同锚固方案的加固效果。程序提供的变形、应力等计算结果表明：预应力锚杆不仅可以防止不连续面发生剪切破坏,增强坡体的稳定性,限制塑性变形的发展;而且可以使不连续软弱层面对岩体变形的消极影响得以减弱,起到提高岩体整体性的作用。     

岩体节理抗剪强度的巴顿方程评价(英文)

根据实验室的抗剪强度试验, 本文对巴顿方程进行新的讨论并提出新的评价方法。实验室完成了一组岩体结构面的抗剪强度 (τ, σ)试验后, 利用抗剪强度资料来模拟巴顿方程的三个参数 (φ, JRC, JCS)在理论上可以用偏导数求解, 但由于巴顿方程的特殊性, 实际上是不可能的。     

南开大学化学本科拔尖人才培养模式探索与实践

南开大学化学学科从2009年起实施"基础学科拔尖学生培养试验计划"。经过十年的探索和改革,取得了一些成绩。本文从培养目标、教学计划、科研创新能力培养、国际化等几个方面,分享南开化学拔尖人才培养模式的探索与实践。     

To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population Analysis

We provide a didactic introduction to 2nd-quantized representation of complex electron–hole (e/h) excitation patterns in general configuration interaction wave functions built from orthonormal local orbitals of natural atomic orbital or natural bond orbital (NBO) type. Such local excitation patterns of chemically oriented basis functions can be related to the resonance concepts of valence bond theory, and quantitative evaluation of the associated excitation probabilities then provides an alternative assessment of resonance “weighting” that may be compared with those of NBO-based natural resonance theory. We illustrate the usefulness of anticommutation relations in deriving Pauli-compliant expressions for allowed excitation patterns, showing how the exciton-like promotions φ_λ → φ_ν (creating an e/h excitation with h in φ_λ and e in φ_ν) impose strict constraints on associated e/h-probabilities (requiring, e.g., that the e-probability for an electron “to be” or “not to be” in φ_ν must be rigorously linked to the complementary h-probabilities in φ_λ). Specific examples are presented of the quantum Boolean logic for four or six local spin-orbitals, with emphasis on Natural Poly-Electron Population Analysis (NPEPA) evaluation of VB-type covalent and ionic contributions in conventional 2-center bonding, resonance weightings in 3-center hydrogen bonding, and general characteristics of higher-order m-center bonding motifs for m > 3. Numerical results are presented for methylamine, acrolein, and water dimer to illustrate current NPEPA implementation in the NBO program. © 2019 Wiley Periodicals, Inc.