分子串模型中空间弛豫模式的弛豫动力学的蒙特卡罗模拟

基于玻璃化转变的分子串模型的分子串弛豫方程,提出了更为精确的模拟分子串中所有空间弛豫模式(SRM)的蒙特卡罗模拟方案. 模拟得出各个SRM的弛豫时间随温度和分子串长度的变化结果与分子串模型中分子串弛豫方程的预言完全一致,即理论预期和模拟结果相互印证. 应当指出,分子串能否作为液态中集体单元的必要条件是在考虑到分子串之间的不均匀随机相互作用后,分子串的所有SRM的定性特征是不能改变的,这就需要对不同分子串的SRM之间的耦合进行研究. 但是迄今为止,仍未发现相关的严格解,仅有近似的自洽弛豫平均场方法. 由此可知,所提出的模拟方案为研究不同分子串的SRM之间的耦合(包括上述自洽场的可行性)提供了必要的基础. 关键词： 玻璃化转变 弛豫动力学 蒙特卡罗模拟 分子串     

采用密度泛函理论研究二甲基胺-二苯甲酮的分子内电荷转移激发态氢键

利用(含时)密度泛函理论研究了二甲基胺-二苯甲酮(DMABP)及其氢键二聚物DMABP-MeOH的光物理性质和弛豫动力学过程. 结果表明,在非极性和非质子性溶剂中,DMABP分子的第一和第二激发态跃迁同时具有局域激发和分子内电荷转移的特征;在极性质子性溶剂中,分子间氢键C=O…H-O的形成增加了这两个最低激发态之间的能量差,使DMABP-MeOH的第一激发态具有较强极性的分子内电荷转移特性. 通过计算DMABP和DMABP-MeOH分子的激发态构型弛豫势能曲线研究了激发态动力学弛豫过程. 结果表明,通过扭     

取向玻璃体系中分子之间取向关联的模型化及其模拟与分析

提出了一个描述取向玻璃系统中分子间取向关联的有效键模型.基于该模型对该系统中分子之间取向关联的拓扑结构进行了计算机模拟.结果表明当成键概率较小时,成键分子大部分以分子串的形式出现,并基于概率分析对此现象进行了解释.深入地,用分子串模型对模拟结果进行了分析,并且基于分析结果讨论了分子串模型的合理性和可行性. 关键词： 玻璃化转变 取向玻璃 拓扑结构 分子串模型     

C60分子在有序-无序和玻璃态相变间的取向概率与弛豫行为

用极限动力学模型研究了C60分子在有序-无序相变和玻璃态相变温度区间取向角为98°和38°的取向概率与温度的关系.计算结果在玻璃态相变点附近的85!K,90!K和有序-无序相变点的260!K分别与实验值相吻合,取向概率对实验值更精确的拟合及其对温度的二阶导数预言玻璃态相变点在84!K.导出了弛豫规律,其结果表明:双能级的C60分子从非平衡态到平衡态的弛豫行为与非指数因子β有关,其总的弛豫时间决定于其中一个较短的弛豫时间,展宽指数形式保持不变.讨论了KWW方程的非指数因子β与分子间协同作用的关系,发现与双取向态间的能级差有关,计算值与实验结果相同.     

单链DNA在受限环境中伸展的Monte Carlo模拟

将MonteCarlo方法和键长涨落算法相结合,模拟了受限于两平行平面间的单链DNA分子在外力作用下的伸展以及撤除外力以后弛豫的动力学过程,研究了受限程度对DNA分子的伸展长度及弛豫过程的影响.结果表明,随着受限程度的增加,DNA分子链的构象更加伸展,这主要是由于随着平面间距的减少,DNA分子不同链段之间流体力学相互作用将会被平面屏蔽所致,受限程度不同时DNA分子的弛豫过程进一步证实了这一点.DNA分子的伸展长度(即末端距)随着流速的变化关系与文献给出的实验结果及其对此所做的理论分析是基本一致的.     

噁嗪750激光染料分子在醇类溶剂中超快动力学研究

利用飞秒时间分辨荧光亏蚀光谱技术,研究了噁嗪750激光染料分子在典型的醇类溶剂中超快动力学过程.实验发现两个超快动力学过程:飞秒量级的快速弛豫过程和皮秒量级的慢速弛豫过程.快速弛豫过程来源于分子内振动能量再分配(IVR)和溶剂分子超快惯性弛豫动力学过程,而慢速弛豫过程对应于溶剂化的扩散分子弛豫动力学过程.实验结果表明慢速弛豫过程的时间常数随醇溶剂分子间氢键键能的增强而增大.     

C60分子在有序-无序和玻璃态相变间的取向概率与弛豫行为

用极限动力学模型研究了Ｃ₆₀分子在有序-无序相变和玻璃态相变温度区间取向 角为98°和38°的取向概率与温度的关系.计算结果在玻璃态相变点附近的85K,90K和有序- 无序相变点的260K分别与实验值相吻合,取向概率对实验值更精确的拟合及其对温度的二阶 导数预言玻璃态相变点在84K.导出了弛豫规律,其结果表明：双能级的Ｃ₆₀分子从非平衡态到平衡态的弛豫行为与非指数因子β有关,其总的弛豫时间决定于其中一个较 短的弛豫时间,展宽指数形式保持不变.讨论了KWW方程的非 关键词： 60')" href="#">Ｃ₆₀ 取向概率 非平衡态弛豫     

正丙醇、正丁醇和正辛醇中Debye弛豫动力学的测量与分析

单羟基醇具有其他液体通常所不具备的Debye弛豫过程,随着研究工作的开展,一些与之相关的新现象和新问题也逐渐被发现,深化了对物质结构和动力学的认知.为了进一步研究Debye弛豫过程的动力学及其受分子构成影响的情况,本文通过介电谱方法对3种无支链无侧基伯醇中的Debye弛豫进行测量与分析,揭示了该过程的一些变化规律.在正丙醇、正丁醇和正辛醇这3种伯醇中Debye过程的特征温度、VogelFulcher-Tammann (VFT)温度的倒数和强度参量以及弛豫单元在高温极限下的激活能和固有振动频率的对数几乎都随分子内碳原子数的增加而线性增加.但是VFT温度变化不大,具有一致性,表明这3种单羟基醇中Debye过程的弛豫单元应该相同,进一步验证了Debye弛豫来源于氢键分子链中羟基的观点.将样品的沸点和熔点等信息与上述激活能的变化进行对比,表明氢键作用与分子之间的整体相互作用具有正相关性.另外,将强度参量的变化情况与相关理论进行结合,给出了研究液体脆性的一个可能视角;三者弛豫过程与乙醇结果的对比,显示出Debye弛豫与α弛豫的分离程度会受到分子链长的影响,也为Debye弛豫的研究提供了切入点.这...     

油水饱和球管孔隙模型弛豫的理论计算与计算机模拟

根据Brownstein-Tarr理论,采用特征函数展开法,通过求解基于扩散效应的Bloch控制方程,给出了油水饱和球管孔隙模型弛豫的理论计算公式.理论计算结果表明,在水润湿条件下,油的弛豫过程只与含油饱和度有关,而与岩石的孔隙结构无关.根据理论计算结果对球管模型中水的弛豫进行了数值模拟,模拟结果显示,球和管的主弛豫过程是一个单指数函数,其余部分与之相比可以忽略,即球管模型中水的弛豫可近似为一个双指数衰减过程. 关键词： 核磁共振 弛豫 球管孔隙模型 Bloch控制方程     

锗硅/硅异质结材料的化学气相淀积生长动力学模型

基于化学气相淀积(CVD)的Grove理论和Fick第一定律,提出并建立了锗硅(SiGe)/硅(Si)异质结材料减压化学气相淀积(RPCVD)生长动力学模型.与以前锗硅/硅异质结材料生长动力学模型仅考虑表面反应控制不同,本模型同时考虑了表面反应和气相传输两种控制机理,并给出了两种控制机理极限情况下的模型.本模型不仅适用于低温锗硅/硅应变异质结材料生长的表征,也适用于表征高温锗硅/硅弛豫异质结材料生长的表征.将模型计算值与实验结果进行了对比,无论是625℃低温下的应变SiGe的生长,还是900℃高温下的弛豫 关键词： SiGe/Si异质结材料 化学气相淀积生长动力学模型 Grove理论 Fick第一定律     

Solving the initial condition of the string relaxation equation of the string model for glass transition: part-I

The string model for the glass transition can quantitatively describe the universal α-relaxation in glassformers,including the average relaxation time,the distribution function of the relaxation time,and the relaxation strength as functions of temperature.The string relaxation equation(SRE) of the model,at high enough temperatures,simplifies to the well-known single particle mean-field Debye relaxation equation,and at low enough temperatures to the well-known Rouse-Zimm relaxation equation that describes the relaxation dynamics of linear macromolecules.However,its initial condition,necessary to the further model predictions of glassy dynamics,has not been solved.In this paper,the special initial condition(SIC) of the SRE,i.e.for straight strings and the dielectric spectrum technique that is one of the most common methods to measure the glassy dynamics,was solved exactly.It should be expected that the obtained SIC would benefit the solution of the general initial condition of the SRE of the string model,i.e.for stochastically spatially configurating strings,as will be described in separate publications.     

Solving the initial condition of the string relaxation equation of the string model for glass transition:part-Ⅱ

The string model for the glass transition can quantitatively describe the universal α-relaxation in glassformers. The string relaxation equation (SRE) of the model simplifies the well-known Debye and Rouse--Zimm relaxation equations at high and low enough temperatures, respectively. However, its initial condition, necessary to the further model predictions of glassy dynamics, has not been solved. In this paper, the general initial condition of the SRE for stochastically spatially configurative strings is solved exactly based on the obtained special initial condition of the SRE for straight strings in a previous paper (J. L. Zhang et al. 2010 Chin. Phys. B 19, 056403).     

Structural dynamics of chiral strings

It is demonstrated that a microscopic model of an antiferroelectric elementary string makes it possible to explain the specifics of the structural macrokinetics and macroscopic dynamics of chiral strings. It is established that the formation of strings is controlled by diffusion, whereas the supercoiling of strings, by Van der Waals interactions between them. Three modes of strings formation were identified: the uniform growth of cylindrical strings, π-assembly of an inverted cone of thin strings, and π-decay. The π-assembly is accompanied by the rotation of the string about its axis, which can cause instability, leading first to a bending of the string and then to the formation of loops.     

Fitting cosmic microwave background data with cosmic strings and inflation

We perform a multiparameter likelihood analysis to compare measurements of the cosmic microwave background (CMB) power spectra with predictions from models involving cosmic strings. Adding strings to the standard case of a primordial spectrum with power-law tilt ns, we find a 2sigma detection of strings: f10=0.11+/-0.05, where f10 is the fractional contribution made by strings in the temperature power spectrum (at l=10). CMB data give moderate preference to the model ns=1 with cosmic strings over the standard zero-strings model with variable tilt. When additional non-CMB data are incorporated, the two models become on a par. With variable ns and these extra data, we find that f10<0.11, which corresponds to Gmicro<0.7x10(-6) (where micro is the string tension and G is the gravitational constant).     

Monte Carlo model for nuclear collisions from SPS to LHC energies

A Monte Carlo model to simulate nuclear collisions in the energy range going from SPS to LHC is presented. The model includes in its initial stage both soft and semihard components, which lead to the formation of color strings. Collectivity is taken into account considering the possibility of strings in color representations higher than triplet or antitriplet, by means of string fusion. String breaking leads to the production of secondaries. At this point, the model can be used as an initial condition for the further evolution by a transport model. In order to tune the parameters and see the results in nucleus–nucleus collisions, a naive model for rescattering of secondaries is introduced. Results of the model are compared with experimental data, and predictions for RHIC and LHC are shown. Received: 9 March 2001 / Published online: 21 September 2001     

The Role of Magnetic Field in Anisotropic String Cosmological Model

In this paper we consider a spatially homogenous and anisotropic Bianchi type-V space-time model to investigate the effects of a magnetic field in string cosmology. We assume that the string’s direction and magnetic field are along x-axis. The field equations are solved by using the equation of state for a cloud of strings and variable magnetic permeability. We derive exact solutions for three types of strings: (i) Nambu strings, (ii) string model where the sum of energy density and string tension density is zero and (iii) Takabayasi strings. We examine the behaviour of scale factors and other physical parameters with and without magnetic field and it is found that the magnetic field effects the dynamics of the universe at early time. During late time the universe becomes isotropic even in the presence of magnetic field. The universe expands with decelerated rate during early stages of the evolution of the universe but it goes to marginal inflation at late times.     

Predicting mode-dependent phonon thermal conductivity of silicon nanoparticle using Boltzmann transport equation

With the advent of nanotechnology, silicon nanoparticles have shown promising applications in the manufacturing sector. In this letter, we examine the lattice thermal conductivity predictions for a silicon nanoparticle using three popular formulations of the Boltzmann transport equation. The models as proposed by Klemens, Callaway and Holland, essentially differ in the phonon scattering mechanisms and the vibrational modes considered in the respective formulations. At low temperatures, results from all three models show strong agreement with experimental measurements, but deviate significantly with increasing temperatures. Estimates from the Holland model, which explicitly accounts for the normal and Umklapp scattering processes of the transverse and longitudinal modes, concur with the measured values. Similar predictions are obtained from both Holland and Callaway models at high temperatures since phonon transport is dominated by longitudinal modes, as revealed from our analyses of the relaxation times. In conclusion, the letter infers the importance of mode dependent thermal conduction in silicon nanoparticle at elevated temperatures.     

Cosmic sparks from superconducting strings

We investigate cosmic sparks from cusps on superconducting cosmic strings in light of the recently discovered millisecond radio burst by Lorimer et al.. We find that the observed duration, fluence, spectrum, and event rate can be reasonably explained by grand unification scale superconducting cosmic strings that carry currents approximately 10{5} GeV. The superconducting string model predicts an event rate that falls off only as S{-1/2}, where S is the energy flux, and hence predicts a population of very bright bursts. Other surveys, with different observational parameters, are shown to impose tight constraints on the superconducting string model.     

Theoretical approaches to the mechanical relaxation mechanisms in semicrystalline polymers

Two kinds of relaxation mechanisms in semicrystalline polymers, i.e., the primary relaxation mechanism attributed to the noncrystalline phase and the crystalline relaxation mechanism attributed to the crystalline phase, are explained, respectively, in terms of (1) a modified Bueche's model of a one-dimensional vibrating string taking higher-order potential effects into account and (2) Montroll's model of a plane lattice in the form of a vibrating membrane. The modified Bueche's theory of a one-dimensional vibrating string gives a slope in the wedge portion of the relaxation time spectrum of less than – 1/2, when one assumes that the force constants of higher-order potential effects of intra- and intermolecular interaction are negative. The plane lattice model of a membrane vibrating in a lateral as well as in a longitudinal fashion gives a box-type relaxation time spectra over almost the same relaxation time range.