表面低配位原子对声子的散射机制

由于纳米结构具有极高的表体比,声子-表面散射机制对声子的热输运性质起到关键作用.提出了表面低配位原子对声子的散射机制,并且结合量子微扰理论与键序理论推导出该机制的散射率.由于散射率正比于材料的表体比,这种散射机制对声子输运的重要性随着纳米结构尺寸的减小而增大.散射率正比于声子频率的4次方,所以这种散射机制对高频声子的作用远远强于对低频声子的作用.基于声子玻尔兹曼输运方程,计算了硅纳米薄膜和硅纳米线的热导率,发现本文模型比传统的声子-边界散射模型更接近实验值.此发现不仅有助于理解声子-表面散射的物理机制,也有助于应用声子表面工程调控纳米结构的热输运性质.     

三维角度调节靶架的定位精度分析

针对大功率激光装置中送靶机构特性,设计了一种新型三维角度调节靶架,该靶架由一个正切机构实现回转角度调整,由一套正交分布的正切机构实现二维角度偏摆调整。从靶架机构中的原理误差、结构误差和牵连误差出发,对角度调节靶架机构的结构参数进行了分析。结果显示：靶架机构误差受直线驱动器位移、驱动器球头半径、正切机构作用半径、驱动器安装孔角度误差、驱动器圆柱面对中误差、两个正切机构正交误差、靶杆和回转轴线倾斜角度影响。靶杆和回转轴安装倾斜误差影响较大,球接触误差次之,通过精密装调及控制系统补偿后此三维角度调节靶架精度可达0.1 mrad。     

BaTiO3:Ce自泵浦相位共轭产生机理随泵浦光斑尺寸的变化

实验发现当光入射到晶体表面的泵浦光斑尺寸较小时,无论入射角和入射位置怎样,擦除光对相位共轭反射率没有影响,同时从上表面可观察到全内反射的光回路,所以SPPC的形成机理为FWM-TIR;当入射到晶体表面的泵浦光斑尺寸较大时,在一定的入射角和入射位置,擦除光的作用使相位共轭反射率很快减小,表明这时的SPPC的形成机理为FWM-SPB.     

超短超强激光与固体靶相互作用中发射质子的截止能量估算

 根据超短超强激光与固体靶相互作用中质子靶前表面加速和靶后表面加速两种机制,对在SILEX-I激光器上进行的质子加速实验中获得的质子最大截止能量进行了估算,认为实验中质子产生的主要机制是靶后表面加速。同时结果表明：对该装置的实验条件,靶前表面加速机制可以产生质子的最大能量约为2 MeV;靶后表面加速机制可以产生的质子的最大能量约11 MeV。另外用Multi2005程序计算了激光器信噪比对靶后表面加速机制的影响。计算表明：SILEX-I激光器信噪比达到108∶1时,预脉冲对用5 μm靶时鞘层加速电场的影响可以忽略。     

轴对称晶场中d3离子激发态对4A2基态自旋哈密顿参量的影响

采用完全对角化方法，讨论了三角对称和四角对称下d³离子自旋二重态和自旋四重态对基态⁴A₂(⁴F)自旋哈密顿(SH)参量(包括零场分裂(ZFS)和g因子)的影响机理. 并对影响基态SH参量的四种机理(SO机理，SS机理，SOO机理和SO-SS-SOO联合机理)进行了分析. 结果表明，自旋二重态与四重态对d³离子基态零场分裂都具有重要贡献；而基态g因子主要由四重态决定，二重态对g因子贡献很小. 此外，发现SS机理和SOO机理对基态EPR参量的贡献主要由四重态决定，二重态的影响很小.     

Defect formation and local gauge invariance

We propose a new mechanism for formation of topological defects in a U(1) model with a local gauge symmetry. This mechanism leads to definite predictions, which are qualitatively different from those of the Kibble-Zurek mechanism of global theories. We confirm these predictions in numerical simulations, and they can also be tested in superconductor experiments. We believe that the mechanism generalizes to more complicated theories.     

氢、氮、铍、锂原子在缺陷富勒烯CX（x=58-62）中的吸附与渗透

碳富勒烯包合物由于潜在的应用前景受到广泛关注。我们采用第一性原理方法计算了氢、氮、锂、铍原子在不同碳富勒烯中的吸附和穿越。根据原子在不同碳富勒烯笼中的势能曲线,我们给出了原子穿越碳富勒烯笼的势垒和势阱,归纳出原子穿越碳笼机理分为插入机理、渗透机理以及插入机理和渗透机理的混合机理。     

BaTiO3:Ce自泵浦相位共轭产生机制随入射位置和角度的变化

实验发现在保持入射到晶体表面的泵浦光斑尺寸不变的条件下,随泵浦光的入射位置和入射角不同,自泵浦相位共轭形成机制在FWM-TIR、FWM-SPB和FWM-TIR与FWM-SPB之间转变.     

A skeletal mechanism for flame inhibition by trimethylphosphate

On the basis of a multi-step kinetic mechanism for flame inhibition by organophosphorus compounds including more than 200 reactions, a skeletal mechanism for flame inhibition by trimethylphosphate was developed. The mechanism consists of 22 irreversible elementary reactions, involving nine phosphorus-containing species. Selection of the crucial steps was performed by analysing P-element fluxes from species to species and by calculating net reaction rates of phosphorus-involving reactions versus the flames zone. The developed mechanism was validated by comparing the modelling results with the measured and simulated (using the starting initial mechanism) speed and the chemical structure of H₂/O₂, CH₄/O₂ and syngas/air flames doped with trimethylphosphate. The mechanism was shown to satisfactorily predict the speed of H₂/O₂/N₂ flames with various dilution ratios, CH₄/air and syngas/air flames doped with trimethylphosphate. The skeletal mechanism was also shown to satisfactorily predict the spatial variation of H and OH radicals and the final phosphorus-containing products of the inhibitor combustion. Further reduction of the skeletal mechanism without modification of the rate constants recommended in the starting mechanism was shown to result in noticeable disagreement of the flame speed and structure.     

菱形HSLDS隔振器负刚度机构质量及摩擦力影响分析

以菱形负刚度机构HSLDS(high static low dynamic stiffness)隔振器(简称菱形HSLDS隔振器)为研究目标,采用虚功法建立负刚度机构等效摩擦力模型,并以拉格朗日方法建立包含负刚度机构质量及摩擦力因素的动力学方程;利用谐波平衡法(HBM)求解动力学方程,分析了负刚度机构质量及摩擦力对隔振...     

氢、氮、铍、锂原子在缺陷富勒烯C_x(X=58～62)中的吸附与渗透

碳富勒烯包合物由于潜在的应用前景受到广泛关注.我们采用第一性原理方法计算了氢、氮、锂、铍原子在不同碳富勒烯中的吸附和穿越.根据原子在不同碳富勒烯笼中的势能曲线,我们给出了原子穿越碳富勒烯笼的势垒和势阱,归纳出原子穿越碳笼机理分为插入机理、渗透机理以及插入机理和渗透机理的混合机理.     

Microscopic mechanism for cold denaturation

We elucidate the mechanism of cold denaturation through constant-pressure simulations for a model of hydrophobic molecules in an explicit solvent. We find that the temperature dependence of the hydrophobic effect induces, facilitates, and is the driving force for cold denaturation. The physical mechanism underlying this phenomenon is identified as the destabilization of hydrophobic contact in favor of solvent-separated configurations, the same mechanism seen in pressure-induced denaturation. A phenomenological explanation proposed for the mechanism is suggested as being responsible for cold denaturation in real proteins.     

Boron diffusion in bcc-Fe studied by first-principles calculations

The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B–monovacancy complex mechanism, and the B–divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is D_0= 1.05 ×10~(-7)exp(-0.75 e V/k T) m~2· s~(-1), while the diffusion coefficients of the B–monovacancy and the B–divacancy complex mechanisms are D_1= 1.22 × 10~(-6)f1exp(-2.27 e V/k T) m~2· s~(-1)and D_2≈ 8.36 × 10~(-6)exp(-4.81 e V/k T) m~2· s~(-1), respectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe–3%Si–B alloy(bcc structure). Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments.     

Ni~(2 )∶CsMgCl_3晶体的光谱精细结构、零场分裂参量及Jahn-Teller效应

应用不可约张量理论构造了三角对称晶场中3d2/3d8态离子的45阶可完全对角化的微扰哈密顿矩阵,研究了CsNiCl3单晶掺入Cs MgCl3晶体后光谱精细结构、晶体结构、零场分裂参量、Jahn-Teller效应以及自旋单重态对Ni2 离子基态能级的影响,理论与实验相符合.研究了自旋-自旋耦合作用和Trees修正对Ni2 :Cs MgCl3晶体的光谱精细结构和零场分裂参量的影响,发现有五种机理会影响零场分裂参量:(1)自旋-轨道耦合机理;(2)自旋-自旋耦合机理;(3)自旋-轨道与自旋-自旋联合耦合机理;(4)自旋-轨道与Trees修正联合耦合机理,(5)自旋-自旋作用与Trees联合耦合机理.其中自旋-轨道耦合机理是最主要的,其它几种机理也是不可忽略的.     

氟分子与乙烯反应的直接动力学模拟

氟分子与乙烯可以发生三类反应，即氟原子排除反应、氟化氢分子排除反应和加合反应，但除了基机制以外，已有的其它机理都不能合理的解释低温下的反应是如何开始的．通过对氟分子与乙烯反应的直接动力学模拟，以密度泛函方法研究了长期困扰的氟分子与乙烯反应的机理．通过计算支持了基机制，轨线模拟细致地描述了三个反应通道．根据此机制对低温池中的反应给出了解释．     

The existence and stability of bulk nanobubbles:a long-standing dispute on the experimentally observed mesoscopic inhomogeneities in aqueous solutions

In theory,nanobubbles can stably exist with a lifetime of microseconds at most,but numerous experimental observations demonstrate that nanobubbles in bulk solution can be stable from hours to weeks.Although various conjectures on the stability mechanism of bulk nanobubbles,such as the contaminant mechanism,skin mechanism,surface zeta potential mechanism,are proposed,there has not yet been a unified conclusion.Since bulk nanobubbles show great potential in a wide spectrum of applications and are relevant to a number of unsolved questions on cavitation and nucleation,the debate over their stability mechanisms has been active.In the past,extensive studies have been carried out to understand the mechanism of nanobubble stability,and important insights have already been provided.This paper will provide a brief overview of our current understanding of the unexpected stability of bulk nanobubbles.     

Ni2+：CsMgCl3晶体的光谱精细结构、零场分裂参量及Jahn-Teller效应

应用不可约张量理论构造了三角对称晶场中3d2/3d8态离子的45阶可完全对角化的微扰哈密顿矩阵,研究了CsNiCl3单晶掺入CsMgCl3晶体后光谱精细结构、晶体结构、零场分裂参量、Jahn-Teller效应以及自旋单重态对Ni2+离子基态能级的影响,理论与实验相符合.研究了自旋-自旋耦合作用和Trees修正对Ni2+:CsMgCl3晶体的光谱精细结构和零场分裂参量的影响,发现有五种机理会影响零场分裂参量:(1)自旋-轨道耦合机理;(2)自旋-自旋耦合机理;(3)自旋-轨道与自旋-自旋联合耦合机理;(4)自旋-轨道与Trees修正联合耦合机理,(5)自旋-自旋作用与Trees联合耦合机理.其中自旋-轨道耦合机理是最主要的,其它几种机理也是不可忽略的.     

Investigation of the acid‐catalyzed hydrolysis and reaction mechanisms of N,N′‐diarylsulfamides using various criteria

The mechanism of acid‐catalyzed hydrolysis of a series of p‐substituted N,N′‐diarylsulfamides was investigated in aqueous mineral acid solutions. Rate profiles, reaction activation parameters, catalytic order of strong acids, solvent isotope effects, and analysis of the kinetic data by the excess acidity method suggest a change in the mechanism from A2 to A1. While the hydrolysis proceeds with an A2 mechanism in low acidity regions, an A1 mechanism takes place in high acid concentrations. Copyright © 2013 John Wiley & Sons, Ltd.     

Dynamical Breaking of Generalized Yang-Mills Theory

The dynamical breaking of a generalized Yang-Mills theory is discussed. It is shown, in terms of the Nambu Jona-Lasinio mechanism, that the gauge symmetry breaking can be realized dynamically in the generalized Yang-Mills theory. The combination of the generalized Yang-Mills theory and the NJL mechanism provides a way to overcome the difficulties related to the Higgs field and the Higgs mechanism in the usual spontaneous symmetry breaking theory.