Nitrogen doping and curvature effects on thermal conductivity of graphene: A non-equilibrium molecular dynamics study

In this study, the effects of nitrogen atom substitution and curvature on the thermal conductivity of graphene are studied using non-equilibrium molecular dynamics (NEMD) simulations. Using the optimized Tersoff potential proposed by Lindsay and Broido [L. Lindsay, D.A. Broido, Phys. Rev. B 82 (2010) 205441], the predicted thermal conductivity of graphene is close to the experimental range. It was observed that only 1% concentration of nitrogen doping in graphene decreases the thermal conductivity of graphene by more than 50% and removes its chirality dependency. Our simulations also show that graphene is a high flexible structure and suggest limited curvature effects on its thermal conductivity.     

A generalization of zero divisor graphs associated to commutative rings

Let R be a commutative ring with a nonzero identity element. For a natural number n, we associate a simple graph, denoted by \(\Gamma ^n_R\), with \(R^n\backslash \{0\}\) as the vertex set and two distinct vertices X and Y in \(R^n\) being adjacent if and only if there exists an \(n\times n\) lower triangular matrix A over R whose entries on the main diagonal are nonzero and one of the entries on the main diagonal is regular such that \(X^TAY=0\) or \(Y^TAX=0\), where, for a matrix \(B, B^T\) is the matrix transpose of B. If \(n=1\), then \(\Gamma ^n_R\) is isomorphic to the zero divisor graph \(\Gamma (R)\), and so \(\Gamma ^n_R\) is a generalization of \(\Gamma (R)\) which is called a generalized zero divisor graph of R. In this paper, we study some basic properties of \(\Gamma ^n_ R\). We also determine all isomorphic classes of finite commutative rings whose generalized zero divisor graphs have genus at most three.     

Numerical approximations of chromatographic models

A numerical scheme based on modified method of characteristics with adjusted advection (MMOCAA) is proposed to approximate the solution of the system liquid chromatography with multi components case. For the case of one component, the method preserves the mass. Various examples and computational tests numerically verify the accuracy and efficiency of the approach.     

Gas-phase deprotonation of arylalkylamines. A collision-induced dissociation study

The collision-induced dissociation (CID) of deprotonated arylalkylamines of general formula R(1)C(6)H(4)CHR(2)CH(2)NR(3)(2) (where R(1) = H, OH, F or NO(2); R(2) = H or OH; R(3) = H or CH(3)) generated by negative chemical ionization with H(2)O and D(2)O as ionizing reagents, is discussed. The negative chemical ionization mass spectra show that, in the absence of a hydroxy group in the aromatic ring, deprotonation takes place at the benzylic position whereas the proton is lost from the OH group when present. The nitro compound forms only M(-.) ions. The CID spectra of the deprotonated molecules show that fragmentations are strongly dependent on the structural features of the molecules, namely the presence or absence of substituents in the aromatic ring or aliphatic chain. Copyright 1999 John Wiley & Sons, Ltd.     

Steering in computational science: Mesoscale modelling and simulation

This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to illustrate the substantial improvements which computational steering offers in terms of resource efficiency and time to discover new physics. We discuss details of our current steering implementations and describe their future outlook with the advent of computational grids.     

Isophorone‐based organometallic chromophores: Synthesis,characterization and investigation of electro‐optical properties

A series of hybrid donor–acceptor complexes with a ferrocene moiety and isophorone derivatives were synthesized. Data from ¹H NMR, ¹³C NMR, Fourier transform infrared, atomic absorption and mass spectroscopies and CHN analysis supported the predicted structure of the products. A comparative investigation was performed using UV–visible, cyclic voltammetry and fluorescence measurements. Density functional theory was used to optimize the chromophore structure and calculation of highest occupied and lowest unoccupied molecular orbital energy levels. The ferrocene/isophorone hybrids show useful properties for further development and studies as electro‐optic materials.     

空气中激光烧蚀Cu产生等离子体发射光谱的研究

利用Q-开关Nd:YAG激光器产生的1.06 μm、10 ns的脉冲激光聚焦在空气中的Cu靶上,观测了激光诱导的Cu等离子体发射光谱.采用不同的激光能量,分析了波长范围为440 nm到540 nm的空间分辨发射光谱.在局部热力学平衡(LTE)条件近似下,根据谱线的相对强度,得到了等离子体电子温度约在104 K以上,给出了靶面附近电子温度的空间演化规律,并探讨了N(Ⅱ)500.52 nm谱线的谱线强度和半高全宽随激光能量的变化规律.     

Quasi-Elastic Electron-Deuteron Scattering and Calculation of Neutron Electromagnetic Form Factors at Q2 = 1.75 to 4.00 (GeV/c)2

Electric and Magnetic form factors of neutron are calculated via electron-deuteron scattering at 1.511 ～5.507 GeV energy using SLAC group data. Our results show that the neutron electric form factor is not equal to zero;rather it has a small value, indicating that in spite of the fact that total charge is almost neutral, there is a nonuniformcharge distribution within the neutron, and that magnetic form factor follows the dipole fit.     

Stochastic analysis and regeneration of rough surfaces

We investigate the Markov property of rough surfaces. Using stochastic analysis, we characterize the complexity of the surface roughness by means of a Fokker-Planck or Langevin equation. The obtained Langevin equation enables us to regenerate surfaces with similar statistical properties compared with the observed morphology by atomic force microscopy.