Ag/Cu(111)与Au/Cu(111)体系异质外延岛演化过程中的应变释放及其对Moiré结构形成的影响

采用嵌入原子方法的原子间相互作用势，利用分子动力学模拟方法研究了Au/Cu(111)和Ag/Cu (111)体系的异质外延结构特征以及外延岛形貌和应变释放的演化过程. 通过对比Au/Cu(111)和Ag/Cu (111)体系的异质外延结构及外延岛演化行为，揭示了导致Ag/Cu (111)体系中异质外延层形成Moiré结构的微观物理机理及其与外延体系的宏观物理特性之间的关系. 研究结果显示，外延岛原子与基体表面原子之间的界面结合强度是形成Moiré结构的重要因素，异质外延体系的界面结合强度取决于二者的合金熔解热. 当异质外延体系的合金熔解热为正值时，界面结合强度较弱，有利于Moiré结构的形成. 同时，外延岛原子之间的相互作用决定着外延岛的面内弛豫行为，对Moiré结构的形成有一定的影响. 外延岛的面内弛豫行为与外延层和基体之间的相对刚度有关，弹性模量较大的外延层具有较强的延展能力，对Moiré结构的形成有利. 此外，Moiré结构的形成与外延岛的尺度有关，主要是外延岛边界原子的钉扎作用对外延岛内原子弛豫行为的约束作用的影响.     

Cation and anion substitution effects on the ultrafast dynamics of interionic interaction in imidazolium based ionic liquids

Room-temperature Ionic Liquids(ILs) have numerous unique properties that differ from those of conventional molecular solvents.Although the unique properties of ILs have been suggested to origin from their microscopic interionic interaction,detailed dynamics of interionic interaction of ILs has not been fully understood.Here,with the Femtosecond Optical Heterodyne-Detected Raman Induced Kerr Effect Spectroscopy(fs-OHD-RIKES),we measured the ultrafast dynamics of the interionic interaction of three typical im...     

Investigating the effect of nanolayered silicates on blend segmental dynamics and minor component relaxation behavior in poly(ethylene oxide)/poly(methyl methacrylate) miscible blends

Polymer–silicate nanocomposites based on poly (ethylene oxide), PEO, poly(methyl methacrylate), PMMA, and sodium montmorillonite clay were fabricated and characterized to investigate the effect of nanolayered silicates on segmental dynamics of PEO/PMMA blends. X‐ray results indicate the formation of an exfoliated morphology in the nanocomposites. At low silicate contents, an enhancement in segmental dynamics of blend nanocomposites and also PEO, minor component in blend, is observed at temperature region below blend glass transition. This result can be attributed to the improvement of the confinement effect of rigid PMMA matrix on the PEO chains by introducing a low amount of layered silicates. On the other hand, at high silicate contents, an enhancement in segmental dynamics of blend nanocomposites and PEO is observed at temperature region above blend glass transition. This behavior could be interpreted based on the reduction of monomeric friction between two polymer components, which can facilitate segmental motions of blend components in nanocomposite systems. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2011     

Predicting the proton conductivity of perfluorosulfonic acid membrane via combining statistical thermodynamics and molecular dynamics simulation

The electrochemical properties of a perfluorosulfonic acid (PFSA) membrane are estimated using a combination of molecular dynamics simulation and statistical thermodynamic model. We obtain all parameters in an ionic conductivity model from an atomistic simulation and remove all adjusted model parameters. From a microscopic point of view, the hydrated PFSA membrane shows micro‐phase segregation which separated into hydrophilic and hydrophobic phases. Our present work originates with this phenomenon and we treat this phase segregation as if it is a continuous phase for each of which the proton (H⁺) is transported inside the PFSA membrane/solvent (water and alcohols) mixture. The chemical potential for a given system is estimated using a molecular simulation technique to predict the van der Waals interaction energy between the polymer and solvent. In addition, the self diffusion coefficients are calculated from the molecular dynamics simulation. We study various polymer/solvent compositions to understand the concentration dependence of self diffusion coefficient. Our self diffusion coefficients and also the predicted final ionic conductivity agree well with previously reported experimental data. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 49: 1455–1463, 2011     

Loops in one-dimensional random walks

Distribution of loops in a one-dimensional random walk (RW), or, equivalently, neutral segments in a sequence of positive and negative charges is important for understanding the low energy states of randomly charged polymers. We investigate numerically and analytically loops in several types of RWs, including RWs with continuous step-length distribution. We show that for long walks the probability density of the longest loop becomes independent of the details of the walks and definition of the loops. We investigate crossovers and convergence of probability densities to the limiting behavior, and obtain some of the analytical properties of the universal probability density. Received 8 January 1999     

Morphological studies of blends of conjugated polymers and acceptor molecules using langevin dynamics simulations

We use coarse‐grained Langevin dynamics simulations of blends of generic conjugated polymers and acceptor molecules to show how architecture (e.g., side chains, backbone flexibility of oligomers) and the pair‐wise interactions between the constituents of the blend affect morphology and phase transition. Alkyl side chains on the conjugated oligomer backbones shift the liquid crystal (LC) transition temperature from that of bare conjugated backbones and the direction of the shift depends on backbone–backbone interactions. Rigid backbones and constrained side chains cause a layer‐by‐layer morphology of conjugated polymers and amorphous acceptors, whereas flexible backbones and unconstrained side chains facilitate highly ordered acceptor arrangement. Strong backbone–backbone attraction shifts LC transition to higher temperatures than weak backbone–backbone attraction, and strong acceptor–acceptor attraction increases acceptor aggregation. Pure macro‐phase separated domains form when all pair‐wise interactions in the blend are strongly attractive, whereas interconnected domains form at intermediate acceptor–acceptor attraction and strong polymer–polymer attractions. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2013     

Structural change of liquid Si15Te85 and Si20Te80 with temperature: Ab initio molecular dynamics simulations

Using ab initio molecular dynamics simulations, the structural and electronic properties of liquid Si₁₅Te₈₅ and Si₂₀Te₈₀ at two temperatures were studied respectively. Compared with available experimental data, the calculated structure factors are acceptable. From symmetry arguments, the calculated partial bond-angle distribution functions suggest that with increasing temperature the extensive tetrahedral network structures persist longer in liquid Si₂₀Te₈₀ than those do in liquid Si₁₅Te₈₅. Our results indicate that the local tetrahedral structure around Si atoms and the Peierls-like distorted local atomic structure around Te atoms both play important roles in the structural change of liquid Si₂₀Te₈₀ and Si₁₅Te₈₅, which also suggest that the mechanisms of the structural change upon cooling in liquid Si₂₀Te₈₀ and Si₁₅Te₈₅ are of no essential difference. The results of DOS and LDOS indicate that the variation of the dip in DOS at E_F mainly results from the change of Te p orbitals.     

Non-linear dynamics of a mechanical system with a frictional unilateral constraint

We analyze the dynamics of a two-dimensional system constituted by two masses subjected to elastic, gravitational and viscous forces and constrained by a moving frictional mono-lateral surface. The model exhibits a time-varying dynamics capable of reproducing the hopping phenomenon, an unwanted phenomenon observed in many applications such as the motion of a robotic arm on a surface or that of a wiper on a windscreen. The system dynamics, besides being affected by geometrical non-linearities, has a non-smooth nature due to the impact and friction laws involved in the model. The complexity of the resulting equations and of the transition conditions require the problem to be solved numerically. Various periodic motions are found and the effect of varying the system parameters, in particular the friction coefficient, is investigated. Finally, simulations are used to gain some insight the behavior of the windscreen wiper.