General Formulations of Finite-field Method Classified by Symmetry for Molecular Linear and Nonlinear Polarizabilities

1 INTRODUCTIONWith the invention of lasers[1] and the observation of second-harmonic generation in quartz[2], nonlinear optics(NLO), as a cornerstone of photonics, has been booming since 1960's. And intense interest has been aroused to search materials exhibiting appropriate nonlinear optical properties suitable for the construction of practical optical devices for the important techniques such as frequency converting, signal processing and optical computing[3～6]. In order to determine …     

Modern Russian mass spectrometers for the atomic industry

Product quality control within the nuclear fuel cycle is a subject of special concern in Russia nowadays. Earlier, mass spectrometers of foreign production were commonly used for elemental and isotope analysis of samples. Currently, a series of domestic mass spectrometers MTI-350 has been developed and their production has been organized in Russia. The series comprises an automated MTI-350G mass spectrometer for the isotope analysis of uranium hexafluoride; thermal ionization MTI-350T mass spectrometer for the isotope analysis of uranium, plutonium, and mixed oxide (MOX) fuels; an MTI-350GS mass spectrometer for controlling the production of uranium hexafluoride; and an MTI-350GP mass spectrometer for the determination of the impurity concentration in uranium hexafluoride. The article considers operation principles, analytical characteristics, and the advantages of the above mass spectrometers.     

Frictional dynamics of fluorine-terminated alkanethiol self-assembled monolayers

The frictional dynamics of fluorine-terminated alkanethiol (S(CH2)8CF3) self-assembled monolayers (SAMs) on gold are studied using molecular dynamics simulations. The simulations treat the interactions between two SAMs on flat surfaces. The structure and frictional behavior are investigated as a function of applied pressure (200 MPa to 1 GPa) for a shear velocity of 2 m/s and compared to methyl-terminated alkanethiol SAMs. The maximum adhesive pressure between the SAMs is 220 MPa for both end groups. In agreement with experiments on the molecular scale, the shear stress and the coefficient of friction for CF3-terminated alkanethiols are larger than for CH3-terminated alkanethiols. The main source for the difference is primarily the tighter packing of the fluorinated terminal group resulting in a higher degree of order. The molecular scale coefficient of friction is correlated with the degree of order among all the systems.     

多功能两亲梳状聚合物的合成及包覆荧光量子点

利用溶液聚合和成酰胺反应合成了多功能梳状两亲性共聚物,聚(甲基丙烯酸-co-甲基丙烯酸十八酯)-(乙醇胺-乙二胺叶酸)(PSM-EE-FA).用红外光谱(FTIR),核磁共振(1H-NMR)及凝胶渗透色谱(GPC)表征了该聚合物的结构及分子量分布.实验结果证明合成了该聚合物,其数均分子量(Mn)为28600,多分散性为1.375.用该两亲梳状聚合物包覆油溶性CdSe/ZnS量子点,通过相转移作用,得到水溶性靶向量子点(PSM-EE-FA-QDs).该水溶性量子点溶液具有较好的稳定性.通过紫外-可见(UV-Vis)及荧光发射光谱分析对该量子点的光学性质进行研究.结果表明,PSM-EE-FA-QDs的紫外-可见光谱及荧光发射光谱峰形与原量子点基本一致.由于量子点表面聚合物层的形成,峰位发生少量红移.该量子点水溶液的荧光强度是原量子点氯仿溶液的98%,荧光产率是原量子点氯仿溶液的95%.动态光散射(DLS)及透射电镜(TEM)测试结果表明水溶性量子点分布均匀.合成的水溶性量子点不但光学性能稳定,而且聚合物及水溶性量子点的合成方法较为简便.     

AxMn1-xFe2O4铁氧体(A=Zn,Ni)中阳离子的占位有序化行为研究

基于尖晶石晶体结构信息,本文采用热力学三亚晶格模型,将材料热力学计算和第一性原理计算相结合,研究了Zn_xMn_(1-x) Fe_2O_4和Ni_xMn_(1-x)Fe_2O_4立方相中的Zn~(2+)、Ni~(2+)、Mn~(2+)以及Fe~(3+)在8a和16d亚晶格上的占位有序化行为。结果表明:在锰铁氧体中,室温下Mn~(2+)完全占据在8a亚晶格上,Fe~(3+)完全占据在16d亚晶格上,属于正尖晶石结构;随着热处理温度升高,在1 273 K达到热处理平衡时的占位构型为(Fe~(3+)0.09Mn~(2+)0.91)[Fe~(3+)1.91Mn~(2+)0.09]O_4,在热处理温度升至1 473 K时,达到热处理平衡时的占位构型为(Fe~(3+)0.11Mn~(2+)0.89)[Fe~(3+)1.89Mn~(2+)0.11]O_4,均与实验结果符合较好。在锌铁氧体中,室温下Zn~(2+)完全占据在8a亚晶格上,Fe~(3+)完全占据在16d亚晶格上,属于正尖晶石结构;在热处理温度较高时,Zn~(2+)和Fe~(3+)发生部分置换,符合实验结果。在镍铁氧体中,半数的Fe~(3+)在室温下占据在8a亚晶格上,Ni~(2+)与剩下另一半的Fe~(3+)共同占据在16d亚晶格上,仅在热处理温度较高的时候发生微弱变化,亦与已有的实验结果吻合。在此基础上,本文进一步通过热力学模型研究了立方相尖晶石结构的Zn_xMn_(1-x)Fe_2O_4、Ni_xMn_(1-x)Fe_2O_4复合体系中阳离子占位行为与热处理温度对占位的影响规律。     

A comparative investigation of the fatty acid compositions of the seeds of a number of lines of a genetic collection of Gossypium hirsutum

A comparative analysis has been made of the amounts of lipids and their fatty-acid compositions in the seeds of the lines of agenetic collection of cotton plants of the speciesGossypium hirsutum and their hybrids and the variety Tashkent-1. The results obtained on the fatty-acid compositions of some hybrids make it possible to recommend the use of individual lines of cotton plants as donors for improving the food-value indices of cottonseed oil.Institute of Chemsitry of Plant Substances, Academy of Sciences of the Uzbek SSR, Tashkent. V. I. Lenin Tashkent State University. Translated from Khimiya Prirodnykh Soedinenii, No. 2, pp. 173–176, March–April, 1991.     

Free Energy Fluctuations for Directed Polymers in Random Media in 1 + 1 Dimension

We consider two models for directed polymers in space‐time independent random media (the O'Connell‐Yor semidiscrete directed polymer and the continuum directed random polymer) at positive temperature and prove their KPZ universality via asymptotic analysis of exact Fredholm determinant formulas for the Laplace transform of their partition functions. In particular, we show that for large time τ, the probability distributions for the free energy fluctuations, when rescaled by τ^1/3, converges to the GUE Tracy‐Widom distribution. We also consider the effect of boundary perturbations to the quenched random media on the limiting free energy statistics. For the semidiscrete directed polymer, when the drifts of a finite number of the Brownian motions forming the quenched random media are critically tuned, the statistics are instead governed by the limiting Baik–Ben Arous–Péché distributions from spiked random matrix theory. For the continuum polymer, the boundary perturbations correspond to choosing the initial data for the stochastic heat equation from a particular class, and likewise for its logarithm—the Kardar‐Parisi‐Zhang equation. The Laplace transform formula we prove can be inverted to give the one‐point probability distribution of the solution to these stochastic PDEs for the class of initial data. © 2014 Wiley Periodicals, Inc.     

Revêtements modérés et groupe fondamenttal de graphe de groupes

Let R be a discrete complete valuation ring, with algebraically closedresidue field. Let X be a semi-stable R-curve, with smooth generic fibre. In this paper we study tame coverings of X.     

List 2-facial 5-colorability of plane graphs with girth at least 12

A proper vertex coloring of a plane graph is 2-facial if any two different vertices joined by a facial walk of length 2 are colored differently, and it is 2-distance if every two vertices at distance 2 from each other are colored differently. Note that any 2-facial coloring of a subcubic graph is 2-distance.It is known that every plane graph with girth at least 14 has a 2-facial 5-coloring [M. Montassier, A. Raspaud, A note on 2-facial coloring of plane graphs. Inform. Process. Lett. 98 (6) (2006) 235–241], and that every planar subcubic graph with girth at least 13 has a list 2-distance 5-coloring [F. Havet, Choosability of square of planar subcubic graphs with large girth, Discrete Math. 309 (2009) 3353–3563].We strengthen these results by proving the list 2-facial 5-colorability of plane graphs with girth at least 12.