Avalanches in a nonlinear oscillator chain in a periodic potential

We consider the dynamics of a chain of coupled units evolving in a periodic substrate potential. The chain is initially in a flat state and situated in a potential well. A bias force, acting as a weak driving mechanism, is applied at a single unit of the chain. We study the instigation of directed transport in two types of system: (i) a microcanonical situation associated with deterministic and conservative dynamics and (ii) the Langevin dynamics when the system is in contact with a heat bath. Interestingly, for the deterministic and conservative dynamics the directed transport is drastically enhanced compared with its Langevin counterpart. In particular, in the deterministic and conservative regime a self-organised redistribution of energy triggers huge-sized avalanches yielding ultimately accelerated transport of the chain. In contrast, in the thermally-assisted process between avalanches the chain settles always into a pinned metastable state impeding continual accelerated chain motion.     

Defect-induced conductance oscillations in short atomic chains

Electronic transport through a junction made of two gold electrodes connected with a gold chain containing a silver impurity is analyzed with a tight binding model and the density-functional theory. It is shown that the conductance depends in a simple way on the position of the impurity in the chain and the parity of the total number of atoms of the chain. For an odd chain the conductance takes on a higher value when the Ag impurity substitutes an even Au atom in the chain, and a lower one for an odd position of the Ag atom. In the case of an even chain the conductance hardly depends on the position of the Ag atom. This new kind of a defect-induced parity oscillation of the conductance is significantly more prominent than the well-known even-odd effect related to the dependence of the conductance on the parity of number of atoms in perfect chains.     

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.     

From molecular flexibility to shape, curvature and thermotropic transitions in pure surfaces

A material surface of pure constituents with a flexible molecular chain (amphiphilics) is considered; thermodynamic behaviour is studied in the chain length-temperature plane. The Hamiltonian of the system is modelled as the sum of a formation term which refers to the polymer nature of the chain, and of a fluctuation term with a specific elastic form. For closed systems the model exhibits phases with uniform curvature and conformational order/disorder or, alternatively, modulated phases; a critical chain length is found for the existence of modulated phases; the dependence of transition temperature on energy parameters is determined. A critical region is found for open systems, where conformational disorder drives spontaneous generation of curvature; this lies above a characteristic chain length and around the shape transition temperature. Received: 13 November 1996 / Revised: 9 May 1997 / Received in final form: 4 November 1997 / Accepted: 10 November 1997     

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.     

The phase behaviour of single polyethylene chains with and without fixing one end

The phase behaviour of a single polyethylene chain is studied by using molecular dynamics simulations. A free chain and a chain with fixing one end are considered here, since the atomic force microscope （AFM） tip can play a significant role in polymer crystallization in experiment. For a free chain, it is confirmed in our calculation that the polymer chain exhibits an extended coil state at high temperatures, collapses into a condensed state at low temperatures, i.e. the coil-to-globule transition that is determined by a high temperature shoulder of the heat capacity curve, and an additional liquid-to-solid transition that is described by a low temperature peak of the same heat curve. These results accord with previous studies of square-well chains and Lennard-Jones homopolymers. However, when one of the end monomers of the same chain is fixed the results become very different, and the chain cannot reach an extended coil-like state as a free chain does at high temperatures, i.e. there exists no coil-to-globule-like transition. These results may provide some insights into the influence of AFM tip when it is used to study the phase behaviour of polymer chains. If the interaction force between AFM tip and polymer monomers is strong, some monomers or one of them can be seen as being fixed by the tip, which is similar to our simulation model, and it is also found that AFM tip could induce polymer crystallization.     

Directed self-avoiding walks and statistics of rigid-chain polymer molecules

The statistics of rigid-chain polymer conformations is described on the basis of a model of directed self-avoiding walks. The generating functions for the distribution function of a chain in one-, two-, and three-dimensional spaces are constructed. It is shown that the statistics of the conformational states of chains with finite interunit flexural stiffness can differ strongly from Gaussian statistics. If the chain length is comparable to the Kuhn segment length, then the molecule is strongly anisotropic (almost rectilinear), but as the chain length increases, the molecule starts to bend and ultimately coils up. However, since a coil contains extended, almost rectilinear, chain sections, the coil is not truly Gaussian, even though the squared average size of the coil is directly proportional to the chain length. It is shown that under certain conditions the existence of almost rectilinear chain sections results in the appearance of orientational order in the system.     

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.     

Dependence of the thermal conductivity of a polymer chain on its tension

The heat transfer along a finite polyethylene macromolecule with fixed ends has been simulated. It has been shown that the thermal flux arising in the chain essentially depends on the distance between its ends. The thermal flux along the chain increases due to its stretching and decreases when its ends become closer to each other. There is a critical value for the approach of the ends at which the coil-globule transition begins. Upon a closer approach, a globule in the chain is formed and, upon a smaller approach, the chain always freely bends in space. It is at this critical approach of the ends that the tension in the chain and heat transfer along it are the weakest. Making the ends more remote or closer, one can change the thermal flux by more than two orders of magnitude. This effect is connected with the strong dependence of the morphology of the polymer chain on its tension. In nanotechnologies, such a polymer molecule with a variable distance between its fixed ends can be used as a regulated phonon resistor, i.e., as a phonon rheostat.     

直流电场中电流变体单链的电学行为及剪切强度

研究了由微小的潮湿玻璃球（直径为200—220μm）在硅油中加直流电场后形成的单“链”的电学行为及剪切强度．发现流过静态（无剪切）单链的电流随外加电场强度的增加而增加，受剪单链的剪切屈服应力与外加电场强度约1.4次幂成正比，这个电流和剪切屈服应力与组成链的玻璃球数（3—5个）几乎无关．实测单链的平均电流密度和剪切屈服应力随电场强度的变化与理论预言符合良好 关键词：     

Dynamics of end-to-end loop formation for an isolated chain in viscoelastic fluid

We theoretically investigate the looping dynamics of a linear chain immersed in a viscoelastic fluid. The dynamics of the chain is governed by a Rouse model with a fractional memory kernel recently proposed by Weber et al. [S.C. Weber, J.A. Theriot, A.J. Spakowitz, Phys. Rev. E 82 (2010) 011913]. Using the Wilemski–Fixman [G. Wilemski, M. Fixman, J. Chem. Phys. 60 (1974) 866] formalism we calculate the looping time for a chain in a viscoelastic fluid where the mean square displacement of the center of mass of the chain scales as t^1/2$t^{1/2}$. We observe that the looping time is faster for the chain in a viscoelastic fluid than for a Rouse chain in a Newtonian fluid up to a chain length and above this chain length the trend is reversed. Also no stable scaling of the looping time with the length of the chain seems to exist for the chain in a viscoelastic fluid.     

聚丙烯腈PAN分子链的第一性原理研究

利用RHF方法,选择基组STO3G,对聚丙烯腈PAN分子链CH3(CHCNCH2)9CH2CN的10个单体进行理论研究.在结构优化方面,PAN分子链稳定结构为反式构象.主链C-C平均键长155.6pm,支链C-C平均键长149.7pm,C-N平均键长115.5pm.在电荷分布方面,主链C原子电荷分布呈现出一定的周期性,与C-N键相连的主链C原子电荷量小于相邻的主链C原子的电荷量,两者的电负性有一定的差异.存在这种差异的原因在于支链N原子的存在,支链N原子具有更强的电负性.最后对PAN结构链的振动模式进行分析得出,在对PAN进行预氧化及碳化处理时,先发生的是脱氢反应,随着温度的升高,产生环化,从而使环化与脱氢同时存在.     

Mechanism of stratospheric ozone depletion. 1. On chain processes in the stratosphere

The characteristics of the chain processes of stratospheric ozone depletion are considered. It is shown that the basic feature of these processes is the presence of a limiting stage, which determines the rate of chain propagation in this process and, accordingly, the rate of ozone depletion. It is also shown that the practice, so far widespread in the stratospheric chemistry, of defining the rate-limiting step of the chain process as a single reaction with the lowest rate throughout the stratosphere does not enable to correctly determine the rare of the chain process and leads to a significant overestimation of the latter. Methods for correctly calculating the rate of the limiting step for an arbitrary number of chain propagation reactions and for determining the termination rate and the chain length are for the first time proposed. Application of the developed method is demonstrated by the example of the nitrogen oxide cycle.     

Monte Carlo studies of two measures of polymer chain size as a function of temperature

Monte Carlo simulations of single polymer chains with both excluded volume and nearest-neighbor interaction energies are discussed. Two measures of chain size are obtained in the simulation, the radius of gyration of the polymer chain and the inverse radius of the polymer chain. Both of these are reported as a function of temperature, or interaction energy, and chain length,N. The possibility of estimating the fractal dimensions of these measures from the Monte Carlo data is discussed in the context of two different interpolation functions for the temperature dependence of the fractal dimensions. The approach to the fractal dimension as a function of chain length,N, is studied. It is suggested that the approach to fractal dimension of the measures of chain size of polymers is slow, perhaps a fractional power itself.     

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.     

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。     

Artificial Haldane gap material on a semiconductor chip

We show how nanostructuring of a metallic gate of a field-effect transistor (FET) converts the electron channel of an FET to an artificial Haldane chain with a gap in the energy spectrum. A specially designed gate structure creates a chain of triple quantum dot molecules. The electrons localized in the molecules realize a spin-half Heisenberg chain with spin–spin interactions alternating between ferromagnetic and antiferromagnetic. The quantum state of an FET is a semiconductor implementation of an integer spin-one antiferromagnetic Heisenberg chain with a unique correlated ground state and a finite energy gap, originally conjectured by Haldane.     

Structural and electronic properties of a single C chain doped zigzag silicene nanoribbon

The structural and electronic properties of zigzag edge silicene nanoribbons (ZSiNRs) doped with a single C chain have been studied by first-principles projector augmented wave (PAW) potential within the density function theory (DFT) framework. The results show that the C chain is almost close to a straight one which results in a transverse contraction near C chain and thus the ribbon width. The C–Si and Si–H bonds are typical ionic bonds while the C–H bond is a covalence bond. ZSiNRs doped with a single C chain are all metallic independent of the position of the C chain. All these results have been explained satisfactory from the electronegativity difference and the bound force to the electrons because of the atom radius difference between the elements.     

Spin transport in a chain of polygonal quantum rings with Dresselhaus spin-orbit coupling

Using a transfer matrix method, we investigate spin transport through a chain of polygonal rings with Dresselhaus spin-orbit coupling(DSOC). The spin conductance is dependent on the number of sides in the polygons. When DSOC is considered in a chain which also has Rashba spin-orbit coupling(RSOC) of the same magnitude, the total conductance is the same as that for the same chain with no SOC. However, when the two types of SOC have different values, there results a unique anisotropic conductance.     

Strangeness production in the Dual Parton model

Production of strange mesons and baryons is studied in a Monte Carlo Dual Parton model for hadron-hadron, hadron-nucleus and nucleus-nucleus collisions with standard strangeness suppression in the chain fragmentation and enhanced strangeness (up to a SU(3) symmetric sea) at the sea chain ends. Additionally, production from the sea has been introduced into the chain formation process with the same probability as for the q→qq branching within the chain fragmentation. Rapidity distributions and multiplicity ratios are in reasonable agreement with recent experimental data.