Confining Dirac electrons on a topological insulator surface using potentials and a magnetic field

We study the effects of extended and localized potentials and a magnetic field on the Dirac electrons residing at the surface of a three-dimensional topological insulator like Bi2Se3. We use a lattice model to numerically study the various states; we show how the potentials can be chosen in a way which effectively avoids the problem of fermion doubling on a lattice. We show that extended potentials of different shapes can give rise to states which propagate freely along the potential but decay exponentially away from it. For an infinitely long potential barrier, the dispersion and spin structure of these states are unusual and these can be varied continuously by changing the barrier strength. In the presence of a magnetic field applied perpendicular to the surface, these states become separated from the gapless surface states by a gap, thereby giving rise to a quasi-one-dimensional system. Similarly, a magnetic field along with a localized potential can give rise to exponentially localized states which are separated from the surface states by a gap and thereby form a zero-dimensional system. Finally, we show that a long barrier and an impurity potential can produce bound states which are localized at the impurity, and an ``L''-shaped potential can have both bound states at the corner of the L and extended states which travel along the arms of the potential. Our work opens the way to constructing wave guides for Dirac electrons.

Numerical simulation of rock failure and earthquake process on mesoscopic scale

On the basis of the lattice model of MORA and PLACE, Discrete Element Method, and Molecular Dynamics approach, another kind of numerical model is developed. The model consists of a 2-D set of particles linked by three kinds of interactions and arranged into triangular lattice. After the fracture criterion and rules of changes between linking states are given, the particle positions, velocities and accelerations at every time step are calculated using a finite-difference scheme, and the configuration of particles can be gained step by step. Using this model, realistic fracture simulations of brittle solid (especially under pressure) and simulation of earthquake dynamics are made.

Comparison Of The Quasi-Static Method And The Dynamic Method For Simulating Fracture Processes In Concrete

Concrete is heterogeneous and usually described as a three-phase material, where matrix, aggregate and interface are distinguished. To take this heterogeneity into consideration, the Generalized Beam (GB) lattice model is adopted. The GB lattice model is much more computationally efficient than the beam lattice model. Numerical procedures of both quasi-static method and dynamic method are developed to simulate fracture processes in uniaxial tensile tests conducted on a concrete panel. Cases of different loading rates are compared with the quasi-static case. It is found that the inertia effect due to load increasing becomes less important and can be ignored with the loading rate decreasing, but the inertia effect due to unstable crack propagation remains considerable no matter how low the loading rate is. Therefore, an unrealistic result will be obtained if a fracture process including unstable cracking is simulated by the quasi-static procedure.

Logistic Map耦合格子模型模拟环带

本论文采用Logistic Map耦合格子模型对高聚物中特有的环带球晶进行了模拟，所得到的模拟结果与实验结果吻合较好。同时，研究结果能够对实验制备环带球晶样品提供可靠的理论指导。 首先，我们对Logistic Map耦合格子模型及模型中的两个模拟参量μ和ε进行分析，同时结合实验中各种实验条件对聚合物结晶行为的影响，认为Logistic Map的动力学特征与聚合物结晶行为非常相似，并且参量μ与实验中的结晶温度相关，即随温度的升高而减小，而参量ε与实验中影响扩散的因素有关，即随温度的升高而增大、随分子量的增大而减小，并且随样品厚度的增大而增大。我们对模型的整个参数空间进行计算，得到了可以形成环带球晶形貌的参数范围，通过进一步研究发现环带图案的带宽随参量μ的增大而变窄，随参量ε的增大而变宽。上述研究结果与实验中带宽随实验条件的变化规律是一致的。 在得到环带图案的基础上，我们又进一步计算得到了靶状和螺旋状形貌的参量μ和ε的具体取值范围。通过改变μ和ε的参数取值，模拟了环带球晶形貌由靶状过渡到螺旋状的过程，即靶状图案的环带由外层向内层逐渐断裂成较短的条带结构，所有的条带结构呈现出以空间某处为中心团聚在一起的形貌；随后，这种“团聚”的形貌逐渐消失了，空间中小的条带结构的排列呈无序状态。随着参数的进一步变化，短的条带结构变成较长的带状结构，并且这些带状结构的边缘逐渐发生卷曲，最终形成了螺旋状图案。我们还考察了系统初值和耦合方式对上述图案的影响，结果发现，形成环带球晶的参数范围对系统初值没有明显的依赖性，然而靶状和螺旋状图案的分布受初值的影响较大。此外，发现只有采用交替耦合、并考虑长程耦合作用的Logistic Map耦合格子模型才可以得到环带球晶图案。 为了更好地与实验结果进行对比，我们利用Logistic Map耦合格子模型对二维空间中的几种受限体系进行了模拟。（一）对温度梯度场中的环带球晶进行模拟，发现环带球晶在低温处较易成核，向高温处生长，并且，高温处环带的带宽比低温处宽。（二）对格子宽度受限情况进行了模拟，发现随着受限方向的宽度越来越窄，球晶尺寸逐渐变小，相邻两个环带球晶碰撞产生的界线变短，三个相邻环带球晶所形成的界线的交汇点减少。（三）研究了受限边界上的成核作用对狭长格子中环带球晶的影响，结果发现，随着受限边界上成核点密度的不断增加，其形貌转变分为三个不同阶段：①当成核密度稍有增大时，环带球晶数量增加，直径变小；②继续增大边界成核密度，使得大量晶层从受限边界向格子内生长，导致环带球晶的数量减少，直径也减小；③当成核点增加到一定程度时，整个空间中只有极少数由格子内部成核生长且直径非常小的环带球晶，而占主导地位的是由成核点垂直于受限边界生长出的穿透晶层。这些模拟结果均与实验结果相符合。 我们将Logistic Map耦合映象格子模型发展到三维空间格子中，得到了与环带球晶形貌一致的图案，并且其带宽随模拟参量μ的增大而变窄，随ε的增大而变宽。这一规律性结果与二维正方格子的模拟结果是一致的。这一部分的研究结果还表明，边界条件和格子尺寸对模拟结果有显著的影响，周期性边界条件导致在小体积立方格子中只能得到靶状图案；而当格子尺寸很大时，可以得到螺旋状环带球晶的图案。最后，通过调节垂直于薄膜平面方向上的格子数来研究薄膜厚度对环带图案带宽的影响，发现环带的带宽随厚度的增加而变宽，这与实验中环带球晶的带宽随样品厚度的增加而变大的结论是一致的。

Effect of Silicon-on-Insulator Substrate on Residual Strain in 3C-SiC Films

One group of SiC films are grown on silicon-on-insulator （SOI） substrates with a series of silicon-overlayer thickness. Raman scattering spectroscopy measurement clearly indicates that a systematic trend of residual stress reduction as the silicon over-layer thickness decreases for the SOI substrates. Strain relaxation in the SiC epilayer is explained by force balance approach and near coincidence lattice model.

Configuration-dependent diffusion can shift the kinetic transition state and barrier height of protein folding

We show that diffusion can play an important role in protein-folding kinetics. We explicitly calculate the diffusion coefficient of protein folding in a lattice model. We found that diffusion typically is configuration- or reaction coordinate-dependent. The diffusion coefficient is found to be decreasing with respect to the progression of folding toward the native state, which is caused by the collapse to a compact state constraining the configurational space for exploration. The configuration- or position-dependent diffusion coefficient has a significant contribution to the kinetics in addition to the thermodynamic free-energy barrier. It effectively changes (increases in this case) the kinetic barrier height as well as the position of the corresponding transition state and therefore modifies the folding kinetic rates as well as the kinetic routes. The resulting folding time, by considering both kinetic diffusion and the thermodynamic folding free-energy profile, thus is slower than the estimation from the thermodynamic free-energy barrier with constant diffusion but is consistent with the results from kinetic simulations. The configuration- or coordinate-dependent diffusion is especially important with respect to fast folding, when there is a small or no free-energy barrier and kinetics is controlled by diffusion.Including the configurational dependence will challenge the transition state theory of protein folding.

Monte Carlo simulation of the compatibility of graft copolymer compatibilized two incompatible homopolymer blends: Effect of graft structure

Compatibility of graft copolymer compatibilized two incompatible homopolymer A and B blends was simulated by using Monte Carlo method in a two-dimensional lattice model. The copolymers with various graft structures were introduced in order to study the effect of graft structure on the compatibility. Simulation results showed that incorporation of both A-g-B (A was backbone) and B-g-A (B was backbone) copolymers could much improve the compatibility of the blends. However, A-g-B copolymer was more effective to compatibilize the blend if homopolymer A formed dispersed phase. Furthermore, simulation results indicated that A-g-B copolymers tended to locate at the interface and anchor two immiscible components when the side chain is relatively long. However, most of A-g-B copolymers were likely to be dispersed into the dispersed homopolymer A phase domains if the side chains were relatively short. On the other hand, B-g-A copolymers tended to be dispersed into the matrix formed by homopolymer B. Moreover, it was found that more and more B-g-A copolymers were likely to form thin layers at the phase interface with decreasing the length of side chain.

Self-assembly of star block copolymers by dynamic density functional theory

The dynamic mean-field density functional method, driven from the generalized time-dependent Ginzburg-Landau equation, was applied to the mesoscopic dynamics of the multi-arms star block copolymer melts in two-dimensional lattice model. The implicit Gaussian density functional expression of a multi-arms star block copolymer chain for the intrinsic chemical potentials was constructed for the first time. Extension of this calculation strategy to more complex systems, such as hyperbranched copolymer or dendrimer, should be straightforward. The original application of this method to 3-arms block copolymer melts in our present works led to some novel ordered microphase patterns, such as hexagonal (HEX) honeycomb lattice, core-shell HEX lattice, knitting pattern, etc. The observed core-shell HEX lattice ordered structure is qualitatively in agreement with the experiment of Thomas [Macromolecules 31, 5272 (1998)].

STATISTICAL THERMODYNAMICS OF POLYDISPERSE POLYMER MIXTURES

A statistical thermodynamics theory of polydisperse polymer blends based on a lattice model description of a fluid is formulated. Characterization of a binary polydisperse polymer mixture requires a knowledge of the pure polymer system and the interaction energy. It is assumed that the intrinsic and interactive properties of polymer (for example, T*, P*, rho*, and epsilon(ij)*) are independent of molecular size. Thermodynamic properties of ternary and higher order mixtures are completely defined in terms of the pure fluid polymer parameters and the binary interaction energies. Thermodynamic stability criteria for the phase transitions of a binary mixture are shown. The binodal and spinodal of general binary systems and of special binary systems are discussed.

STATISTICAL THERMODYNAMICS OF POLYDISPERSE POLYMERS

A statistical thermodynamics theory of polydisperse polymers based on a lattice model of fluids is formulated. Pure polydisperse polymer can be completely characterized by three scale factors and the molecular weight distribution of the system. The equation of state does not satisfy a simple corresponding-states principle, except for a polymer fluid of sufficiently high molecular weight. The relationships between thermal expansion coefficient alpha and isothermal compressibility beta with reduced variables are also predicted.

Discrete solitons and vortices in hexagonal and honeycomb lattices: Existence, stability, and dynamics

We consider a prototypical dynamical lattice model, namely, the discrete nonlinear Schrodinger equation on nonsquare lattice geometries. We present a systematic classification of the solutions that arise in principal six-lattice-site and three-lattice-site contours in the form of both discrete multipole solitons and discrete vortices. Additionally to identifying the possible states, we analytically track their linear stability both qualitatively and quantitatively. We find that among the six-site configurations, the

Solubility parameter based screening methods for early stage formulation development of itraconazole amorphous solid dispersions

Objectives: This article uses conventional and newly extended solubility parameter (δ) methods to identify polymeric materials capable of forming amorphous dispersions with itraconazole (itz). Methods: Combinations of itz and Soluplus, Eudragit E PO (EPO), Kollidon 17PF (17PF) or Kollidon VA64 (VA64) were prepared as amorphous solid dispersions using quench cooling and hot melt extrusion. Storage stability was evaluated under a range of conditions using differential scanning calorimetry and powder X-ray diffraction. Key findings: The rank order of itz miscibility with polymers using both conventional and novel δ-based approaches was 17PF > VA64 > Soluplus > EPO, and the application of the Flory–Huggins lattice model to itz–excipient binary systems corroborated the findings. The solid-state characterisation analyses of the formulations manufactured by melt extrusion correlated well with pre-formulation screening. Long-term storage studies showed that the physical stability of 17PF/vitamin E TPGS–itz was poor compared with Soluplus and VA64 formulations, and for EPO/itz systems variation in stability may be observed depending on the preparation method. Conclusion: Results have demonstrated that although δ-based screening may be useful in predicting the initial state of amorphous solid dispersions, assessment of the physical behaviour of the formulations at relevant temperatures may be more appropriate for the successful development of commercially acceptable amorphous drug products.

Magnetic phase separation in ordered alloys

We present a lattice model to study the equilibrium phase diagram of ordered alloys with one magnetic component that exhibits a low temperature phase separation between paramagnetic and ferromagnetic phases. The model is constructed from the experimental facts observed in Cu3-xAlMnx and it includes coupling between configurational and magnetic degrees of freedom that are appropriate for reproducing the low temperature miscibility gap. The essential ingredient for the occurrence of such a coexistence region is the development of ferromagnetic order induced by the long-range atomic order of the magnetic component. A comparative study of both mean-field and Monte Carlo solutions is presented. Moreover, the model may enable the study of the structure of ferromagnetic domains embedded in the nonmagnetic matrix. This is relevant in relation to phenomena such as magnetoresistance and paramagnetism

The stochastic nature of predator-prey cycles

We study by numerical simulations the time correlation function of a stochastic lattice model describing the dynamics of coexistence of two interacting biological species that present time cycles in the number of species individuals. Its asymptotic behavior is shown to decrease in time as a sinusoidal exponential function from which we extract the dominant eigenvalue of the evolution operator related to the stochastic dynamics showing that it is complex with the imaginary part being the frequency of the population cycles. The transition from the oscillatory to the nonoscillatory behavior occurs when the asymptotic behavior of the time correlation function becomes a pure exponential, that is, when the real part of the complex eigenvalue equals a real eigenvalue. We also show that the amplitude of the undamped oscillations increases with the square root of the area of the habitat as ordinary random fluctuations. (C) 2009 Elsevier B.V. All rights reserved.

Configuration-dependent diffusion can shift the kinetic transition state and barrier height of protein folding

We show that diffusion can play an important role in protein-folding kinetics. We explicitly calculate the diffusion coefficient of protein folding in a lattice model. We found that diffusion typically is configuration- or reaction coordinate-dependent. The diffusion coefficient is found to be decreasing with respect to the progression of folding toward the native state, which is caused by the collapse to a compact state constraining the configurational space for exploration. The configuration- or position-dependent diffusion coefficient has a significant contribution to the kinetics in addition to the thermodynamic free-energy barrier. It effectively changes (increases in this case) the kinetic barrier height as well as the position of the corresponding transition state and therefore modifies the folding kinetic rates as well as the kinetic routes. The resulting folding time, by considering both kinetic diffusion and the thermodynamic folding free-energy profile, thus is slower than the estimation from the thermodynamic free-energy barrier with constant diffusion but is consistent with the results from kinetic simulations. The configuration- or coordinate-dependent diffusion is especially important with respect to fast folding, when there is a small or no free-energy barrier and kinetics is controlled by diffusion. Including the configurational dependence will challenge the transition state theory of protein folding. The classical transition state theory will have to be modified to be consistent. The more detailed folding mechanistic studies involving phi value analysis based on the classical transition state theory also will have to be modified quantitatively.