Classical Molecular Dynamics Model for Coupled Two‐Component Plasmas – Ionization Balance and Time Considerations

The dynamic properties of ion‐electron two‐component plasmas (TCP) are studied by using classical molecular dynamics (MD) simulations. There is a variety of time dependent and structural results that MD is able to provide in complement to other methods, e.g., useful micro‐field sequences can be generated. The method deals with some specific difficulties: the mass ratio between ions and electrons enforces very small time‐steps appropriate to follow electrons motion while, ions must move significantly in order to build, self consistently, their spatial structure. This results in expensive simulations. Electron trajectories are trapped and de‐trapped with multiple electron collisions around ions resulting in the occurrence of quasi metastable bound electron states. An analysis of micro‐fields at neutral in a hydrogen plasma reveals the need to consider a complete hierarchy of time scales extended typically over 7 order of magnitude, i.e., from a time‐step: ～10^‐19s, to a time required to obtain statistical averages, ～10^‐11s. In order to extend the MD capabilities in representing real coupled plasmas a classical ionization/recombination process has been implemented allowing to follow the evolution of plasmas involving several ion stages and model the ionization balance. Here again TCP simulations deal with extended time‐scale providing information about relaxation of non equilibrium plasma states (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

分子动力学模拟纯镁熔体凝固过程中结构演化

采用分子动力学模拟方法模拟了在周期性边界条件下由500个原子构成的液态Mg模型系统的凝固过程,分别考察了在5×10^14 K/s、5×10^13 K/s、1×10^13 K/s 、1×10^12 K/s的冷却速率下液态Mg熔体的凝固行为。模拟结果很好地重现了实验值。模拟中原子间作用势采用FS势,结构分析采用径向分布函数、均方位移、系统总能量分析、H-A键对分析技术等方法。结果表明,当冷却速率为5×10^14 K/s时,系统形成以1541键对为主的非晶态结构;当冷却速率分别为5×10^13 K/s、1×10^13 K/s、1×10^12 K/s时,系统形成以1421、1422键对为主的hcp晶态结构;另外,在快速冷却形成非晶的过程中,大部分bcc结构被保留下来,而在慢冷形成晶态的过程中,大部分bcc结构最终演化形成了hcp结构。     

1,3-双(1-苯基-1H-四唑-5-巯基)-乙酰苯腙钳形受体对卤素阴离子的识别机理

采用密度泛函B3LYP(Becke, three-parameter, Lee-Yang-Parr)和HF(Hatree-Fock)方法, 从理论上探讨了1,3-双(1-苯基-1H-四唑-5-巯基)-乙酰苯腙(DAPHZ)钳形受体对卤素阴离子的识别机理,结果发现DAPHZ受体以其钳形结构中的-N-H基团与卤素阴离子间形成双侧红移氢键进行识别. 经BSSE校正后DAPHZ•••F-, DAPHZ•••Cl-和DAPHZ•••Br-体系的分子识别相互作用能ΔECP分别为-327.5,-163.5和-148.3 kJmol-1, 说明钳形DAPHZ受体对F-具有最好的识别能力. 此外, 采用自然键轨道(NBO)计算, 相关H原子化学位移计算及分子中原子(AIM)等理论分析了识别体系中红移氢键的电子结构和性质, 结果表明APHZ受体对卤素阴离子的识别能力的相对顺序为DAPHZ•••F- >> DAPHZ•••Cl- ≈ DAPHZ•••Br-.     

胶体铁磁流体的光子特性研究

这篇综述回顾了我们今年来在铁磁流体方面的一些研究工作。铁磁流体是一种纳米磁颗粒或亚铁磁颗粒悬浮在基液（如：水或煤油）中形成的悬浮液。铁磁流体之所以受到广泛关注,是因为它们在许多方面都有着潜在应用,例如在机械工程和生物医学等领域。再次综述中,我们首先介绍了铁磁流体的场感应各向异性结构,然后,介绍了几种铁磁流体基软物质材料的光学性质,即：光学负折射、磁控光子待隙和非线性光学响应。我们采用的研究方法主要是分子动力学模拟,有效煤质近似和有限元模拟.     

固体微/纳米尺度传热理论研究进展

随着半导体技术的飞速发展,器件的尺寸已进入到微/纳米尺度。由于量子效应、表面及界面效应,使得微尺度下的热物性与宏观尺度下有了明显的区别。人们针对微观传热领域的特点,发展了声子玻尔兹曼传输方程、分子动力学等方法,取得了一定的成果,但仍存在不少问题。一些基础概念问题,特别是非平衡态下的局域温度的定义,有待澄清。本文主要回顾近年来微/纳米尺度传热在理论和数值模拟方面的进展,以及目前所面临的挑战和问题。     

Photoluminescence of patterned arrays of vertically stacked InAs/GaAs quantum dots

We report on photoluminescence measurements of vertically stacked InAs/GaAs quantum dots grown by molecular beam epitaxy on focused ion beam patterned hole arrays with varying array spacing. Quantum dot emission at 1.24 eV was observed only on patterned regions, demonstrating preferential nucleation of optically active dots at desired locations and below the critical thickness for dot formation at these growth conditions. Photoluminescence measurements as a function of varying focused ion beam irradiated hole spacing showed that the quantum dot emission intensity increased with decreasing array periodicity, consistent with increasing dot density.     

Estimation of anharmonic parameters, molecular radius, Mr and Beyer's non-linearity parameter, B/A in TBnA series

The thermodynamic parameters like Moelwyn-Hughes parameter (C₁), reduced molar volume (V^~), isochoric temperature coefficient of internal pressure (X), Huggin's parameter (F), Gruneisen parameter (Γ_p), isothermal microscopic Gruneisen parameter, Sharma parameter (S_o), fraction free volume (f) and (A^?) a dimensionless thermal parameter, etc and the Beyer's nonlinearity parameter (B/A) were deduced employing the thermal expansion coefficient derived from density data for the homologues series of compounds terephthalyidene-bis-p-n-alkyl anilines, TBnA with n = 5 to 10,12,14,16 and 18. Further, it is found that the variation of molecular radius, M_r increases with the increase of alkyl chain number, with a core radius of 4.78 Å and the increment for methylene unit is 0.086 Å . The results were discussed with the body of the data available.     

Temperature effect on the molecular interactions between two ammonium ionic liquids and dimethylsulfoxide

To understand the molecular interactions between newly synthesized ammonium ionic liquids (ILs) and highly polar solvent dimethylsulfoxide (DMSO), precise measurements such as densities (ρ), ultrasonic sound velocities (u) and viscosities (η) have been performed over the whole composition range at temperature ranging from 298.15 to 308.15 K and at atmospheric pressure. The ILs investigated in the present study included diethyl ammonium acetate ([Et₂NH][CH₃COO], DEAA) and triethyl ammonium acetate ([Et₃NH][CH₃COO], TEAA). Further, to gain some insight into the nature of molecular interactions in these mixed solvents, we predicted the excess molar volume (V^E), the deviation in isentropic compressibilities (ΔK_s) and deviation in viscosity (Δη) as a function of the concentration of IL using the measured properties of ρ, u and η, respectively. Redlich-Kister polynomial was used to correlate the results. The intermolecular interactions and structural effects were analyzed on the basis of the measured and the derived properties. A qualitative analysis of the results is discussed in terms of the ion-dipole, ion-pair interactions, and hydrogen bonding between ILs and DMSO molecules and their structural factors.     

Thermodynamic parameters of N-(p-n-alkoxybenzylidene)-p-n-(butyloxyanilines), (nO.O4) liquid crystal compounds — A dilatometric study

Different thermodynamic parameters are estimated from volume expansion coefficient, α for a number of N-(p-n-alkoxybenzylidene)-p-n-butyloxyanilines, nO.O4 compounds in isotropic phase (at T_IN + 5 °C) and in liquid crystalline phases. The variation of different thermodynamic parameters with the alkoxy chain length in nO.O4 series and their variation with the temperature in individual liquid crystal compounds are discussed. The parameters like available volume (V_a), inter molecular free length (L_f) and molecular radius (M_r) are also computed from density, and refractive index for these nO.O4 compounds and the nature of molecular free length and molecular radius are analyzed and discussed.