Resonance-induced cluster-mobility: Dynamics of a finite Frenkel-Kontorova model

Statics and dynamics of a finite incommensurate Frenkel-Kontorova chain are studied in the framework of both continuum and discrete models. Since the ground state of the finite chain is not degenerate it cannot freely slide along the substrate, i.e., the finite chain does not possess the “supermobility” of the infinitely long incommensurate chain. Instead, the finite chain shows a “resonance mobility”. Simulating the behaviour of the finite chain in an external field we observe resonances around the lowest frequency in the acoustic branch of the chain spectrum. This frequency depends on the chain size and the degree of incommensurability and corresponds to vibration “in-phase” of all solitons in the chain. The resonance leads to a significantly increased diffusive mobility of clusters of a specific size. This selectively enhanced cluster-mobility persists also in the presence of stochastic forces and friction.     

基于定量重要性分析的燃耗链压缩方法

核反应堆物理计算中的燃耗计算需要使用燃耗链,但是评价核数据库所定义的燃耗链对于组件计算以及堆芯微观燃耗计算过于精细,传统的燃耗链压缩方法大都是半经验性的,适用范围和精度有限。提出了一种通过定量评估各核素与各反应道重要性实现压缩燃耗链的方法。重要性分析的数据基础是代表性问题的精细燃耗链计算结果,方法是考察每一个单元压缩操作对中子吸收、中子产出以及目标核素原子核密度的影响。该方法被应用于压水堆组件计算中燃耗链的压缩,随后分别应用精细燃耗链和压缩燃耗链对选取的验证算例进行了计算。结果的对比分析显示,在保证计算精度需求的前提下,该燃耗链压缩方法能够显著降低燃耗链规模,满足节省存储开销和时间的需求。     

基于定量重要性分析的燃耗链压缩方法

核反应堆物理计算中的燃耗计算需要使用燃耗链,但是评价核数据库所定义的燃耗链对于组件计算以及堆芯微观燃耗计算过于精细,传统的燃耗链压缩方法大都是半经验性的,适用范围和精度有限。提出了一种通过定量评估各核素与各反应道重要性实现压缩燃耗链的方法。重要性分析的数据基础是代表性问题的精细燃耗链计算结果,方法是考察每一个单元压缩操作对中子吸收、中子产出以及目标核素原子核密度的影响。该方法被应用于压水堆组件计算中燃耗链的压缩,随后分别应用精细燃耗链和压缩燃耗链对选取的验证算例进行了计算。结果的对比分析显示,在保证计算精度需求的前提下,该燃耗链压缩方法能够显著降低燃耗链规模,满足节省存储开销和时间的需求。     

一种等效于反铁磁海森伯混合自旋链的铁磁-反铁磁交替自旋链

利用严格对角化方法研究了一种自旋为1/2的铁磁-反铁磁交替自旋链的物理性质.计算了自旋关联函数、自旋z方向分量、自旋激发谱和磁化曲线等基本物理量,并将这些物理量和自旋为(1,1/2)的混合反铁磁自旋链对应的物理性质进行了比较.结果表明,当铁磁作用居于主导地位时,该模型的物理行为等效于混合自旋模型.因此,可以通过分析铁磁-反铁磁交替自旋链的物理性质研究混合自旋链的物理行为.     

Vortex chains induced by anisotropic spin-orbit coupling and magnetic field in spin-2 Bose-Einstein condensates

We investigate the anisotropic spin-orbit coupled spin-2 Bose-Einstein condensates with Ioffe-Pritchard magnetic field. With nonzero magnetic field, anisotropic spin-orbit coupling will introduce several vortices and further generate a vortex chain. Inside the vortex chain, the vortices connect to each other, forming a line along the axis. The physical nature of the vortex chain can be explained by the particle current and the momentum distribution. The vortex number inside the vortex chain can be influenced via varying the magnetic field. Through adjusting the anisotropy of the spin-orbit coupling, the direction of the vortex chain is changed, and the vortex lattice can be triggered. Moreover, accompanied by the variation of the atomic interactions, the density and the momentum distribution of the vortex chain are affected. The realization and the detection of the vortex chain are compatible with current experimental techniques.     

Local structure of amorphous tellurium studied by EXAFS

The local structure of an amorphous tellurium (a‐Te) film was investigated by extended X‐ray absorption fine‐structure analysis. The covalent bond length shortens and the Debye–Waller factor of the intra‐chain decreases in a‐Te compared with trigonal Te (t‐Te). The value of the intra‐chain coordination number is close to two, which is the value for t‐Te, and the inter‐chain interaction weakens. These results suggest that the primary chain structure remains intact, but the secondary structure is disrupted. The decrease in the inter‐chain interaction strengthens the intra‐chain interaction.     

Interface water-induced hydrophobic carbon chain unfolding in water

The folding and unfolding of the carbon chain, which is the basic constitutional unit of polymers,are important to the performance of the material. However, it is difficult to regulate conformational transition of the carbon chain, especially in an aqueous environment. In this paper, we propose a strategy to regulate the conformational transition of the carbon chain in water based on the all-atom molecular dynamics simulations. It is shown that the unfolded carbon chain will spontaneously collapse into the folded state, while the folded carbon chain will unfold with an external electric field. The regulation ability of the electric field is attributed to the electric field-induced redistribution of interface water molecules near the carbon chain. The demonstrated method of regulating conformational transition of the carbon chain in water in this study provides an insight into regulating hydrophobic molecules in water, and has great potential in drug molecule design and new polymer material development.     

Melting kinetics in polymers

In polymers, it is possible to obtain single chain forming single crystals. It is feasible to melt these crystals by simple consecutive detachment of chain segments from the crystalline substrate and its diffusion into the melt. However, complication in the melting process occurs when the chain in the process of detachment from the surface is shared between different crystals. Experimentally, a clear distinction in different melting processes is observed, by the differences in the activation energies required for the consecutive detachment of chain segments or of segments having topological constraints. The consecutive detachment of free chain segments starts at the melting temperature predicted from the Gibbs-Thomson equation, whereas higher temperature or time is required if the chain has to overcome the constraints.     

Specific heat study of quasi-one-dimensional antiferromagnetic model for an organic polymer chain

The specific heat of an infinite one-dimensional polymer chain bearing periodically arranged side radicals connected to the even sites is studied by means of quantum transfer-matrix method based on a Ising-Heisenberg model. In the absence of the exchange interactions between side radicals and the main chain, the curves of specific heat show a round peak due to the antiferromagnetic excitations for the all antiferromagnetic interactions along the polymer chain. Considering the exchange interactions between the side radicals and the main chain, the curves of the specific heat show double-peak structure for ferromagnetic interactions between the radicals and main chain, indicating that a competition between ferromagnetic and antiferromagnetic interactions and the possibility of the occurrence of the stable ferrimagnetic state along the polymer chain.     

Elastic Behavior of Polymer Chains

在三维非格子模型中研究了高分子链的弹性行为. 使用蒙特卡罗方法在构相空间中对高分子链抽样,每种链都得到了超过109个样本,然后使用类橡胶弹力的非高斯理论对这些样本进行数值分析并进行统计分析. 通过观测链柔性以及伸长量对高分子链的均方末端距、平均能量、平均赫尔姆霍兹自由能、弹力、能量对弹力的贡献和熵对弹力的贡献等性质的影响,发现刚性链比柔性链更加容易被拉伸. 而由于熵的作用,当拉伸长度大到一定程度时,刚性链的拉伸难度会大大增加.     

Exact results for the adsorption of a semiflexible copolymer chain in three dimensions

Lattice model of directed self-avoiding walk has been solved analytically to investigate adsorption–desorption phase transition behaviour of a semiflexible sequential copolymer chain on a two-dimensional impenetrable surface perpendicular to the preferred direction of the walk of the copolymer chain in three dimensions. The stiffness of the chain has been accounted by introducing an energy barrier for each bend in the walk of the copolymer chain. Exact value of adsorption–desorption transition points have been determined using the generating function method for the cases in which one type of monomer is having interaction with the surface, namely (i) no interaction (ii) attractive interaction and (iii) repulsive interaction. Results obtained in each of the case show that for stiffer copolymer chain adsorption transition occurs at a smaller value of monomer surface attraction than a flexible copolymer chain. These features are similar to that of a semiflexible homopolymer chain adsorption.     

Coherence and Quantum Phase Transition in Spin Models

Based on quantum renormalization group (QRG) method, we investigated quantum coherence and quantum phase transition (QPT) in XXZ chain and XY chain, respectively. The results show that both the geometric quantum coherence and entropic coherecne can accurately indicate the QPT at critical point after enough iteration steps. Moreover, the increasing anisotropy parameter destroys the coherence in the XXZ chain, while enhances it in the XY chain. In addition, focused on the XXZ chain we analyzed the nonanalytic phenomena and scaling behaviors with different theoretical exponents in detail.

     

Fluorescence quenching kinetics in short polymer chains: Dependence on chain length

Monte Carlo simulations of chain conformations and the diffusion equation were used to analyze the fluorescence kinetics of short polymer chains labeled with a probe and a quencher at opposite ends. In simulations, three chain models were considered: an ideal chain (without volume interactions); a self-avoiding chain taking into account the exclusive volume effect; and a self-avoiding chain with limited flexibility between nearest segments. For each model, end-to-end distance distribution functions were obtained, which were different from Gaussian ones. The distribution functions were used in a diffusion equation to simulate the fluorescence kinetics of the probe affected by intramolecular end-to-end collisions of short chains. The kinetics has been numerically calculated for a representative experimental system in a nonviscous solution. The simulated time-resolved fluorescence decays were monoexponential except at very short times (<2 ns). Diffusion coefficients were calculated for different chain models and different chain lengths. The experimental data could be reproduced by assuming systematically smaller end-to-end diffusion coefficients for the shorter chains.     

Probabilistic Chain Teleportation of a Qutrit-State

We investigate chain teleportation of a qutrit-state via the non-maximally two-qutrit entangled channels. For the case of four parties, the efficiencies of two chain teleportation protocols, the separate chain teleportation protocol (SCTP), and the global chain teleportation protocol (GCTP), are calculated. In SCTP the errors are corrected between every step while in GCTP the errors are corrected only at the end. Furthermore, we present a piecewiseglobal chain teleportation protocol (PGCTP) for keeping away from the inconvenience of error-correction of GCTP. We show that PGCTP is more efficient than SCTP.     

Chain teleportation via partially entangled states

We investigate chain teleportation with some nonmaximally entangled channels. The efficiencies of two chain teleportation protocols, the separate chain teleportation protocol (SCTP) and the global chain teleportation protocol (GCTP), are calculated. In SCTP the errors are corrected between every step while in GCTP the errors are corrected only at the end. We show that GCTP is more efficient than SCTP.     

Molecular dynamics simulation of chains mobility in polyethylene crystal

The mobility of polymer chains in perfect polyethylene crystal was calculated as a function of temperature and chain length through Molecular dynamics in united atom approximation. The results demonstrate that the chain mobility drastically increases in the vicinity of the phase transition from the orthorhombic to quasi-hexagonal phase. In the quasi-hexagonal phase, the chain mobility is almost independent on temperature and inversely proportional to the chain length.     

Melting and crystallization transitions in organically modified layered silicates studied with differential scanning calorimetry

Melting and crystallization behaviors of the monolayers in the surface modified layered silicates were studied with differential scanning calorimetry. The layered silicates with different layer charge densities were used for the purpose. The ammonium ions forming the monolayer were also varied according to their chemical architecture, chain length and number of chains in the molecular structure. The quality of surface modification of the mineral was quantified using high resolution thermo-gravimetric analysis. At an optimum combination of the cross-sectional area of the ions, chain length as well as chain density, ordered monolayers are formed on the surface which turn to disordered state at a temperature corresponding to the melting of the ordered structure. These transitions are reproducible in nature but may require longer cooling times to regenerate again. The heat flow to the modified mineral (corresponding to melt enthalpy) increased on increasing the chain length as well as chain density, however, the transition temperatures decreased with increasing chain density in the surface modification molecules. The modified minerals were also hygroscopic in nature with first heating cycles showing the evaporation of water, however, with increasing chain length and chain density in the surface modification, the extent of hydrophobicity of the minerals increased. The effect of chemical architecture was not significant as it seemed to be driven by the chain length and capability of the modification molecules to crystallize in general or on the processing conditions used.     

Peculiarities of electron exchange between a negative hydrogen ion and atomic chains

This paper is dedicated to studying electron exchange between a negative hydrogen ion and an atomic chain with subsequent electron transport along the linear chain of hydrogen atoms. This process occurs after the electron transition from the negative hydrogen atom to the atomic chain. In our calculations, a method of wave packet propagation not using perturbation theory was applied. It is shown that the effectiveness of electron transport decreases uniformly as the distance from the ion to the chain increases. The electron propagates along the chain uniformly; in this case, the electron velocity is almost independent of the ion-chain distance.     

Strain amplification of the 4k_(F) chain instability in Sr14Cu24O41

We used resonant soft x-ray scattering to study the chain ordering in Sr14Cu24O41 (SCO). We observed, for the first time, both the chain and ladder orders in SCO with the same probe. We found that the chain modulation in SCO is incommensurate with wave vector L_(c)=0.318, is strongly temperature (T) dependent, and is accompanied by a substantial hole modulation. By contrast, the chain modulation in a hole-depleted control sample La6Ca8Cu24O41 was commensurate (L_(c)=0.3), T independent, and purely structural. We conclude that the chain charge order in SCO is a 4k_(F) charge density wave stabilized by the misfit strain between the ladder and chain substructures.     

Analytical vibration analysis of non-isolated chain saws

An analytical model which describes the vibration characteristics of a non-isolated chain saw has been developed. The chain saw was treated as a rigid body and only the forces due to the dynamic properties of the engine slider-crank mechanism, clutch and flywheel were included in the model. The non-rigid structural characteristics 0f the chain saw body and the impulse forces due to the exploding gas-air mixture of the engine were not included. The resulting differential equations were programmed for use 0n a digital computer and the predicted results were obtained in terms of the frequency spectra of the acceleration signals at the chain saw handles. The acceleration spectra predicted by the model correlated very well with the measured spectra at the chain saw handles for the frequencies corresponding to the chain saw operating speeds.