High Temperature Expansion for a Driven Bilayer System

Based directly on the microscopic lattice dynamics, a simple high temperature expansion can be devised for non-equilibrium steady states. We apply this technique to investigate the disordered phase and the phase diagram for a driven bilayer lattice gas at half filling. Our approximation captures the phases first observed in simulations, provides estimates for the transition lines, and allows us to compute signature observables of non-equilibrium dynamics, namely, particle and energy currents. Its focus on non-universal quantities offers a useful analytic complement to field-theoretic approaches.     

单晶钨纳米线拉伸变形机理的分子动力学研究

利用分子动力学方法, 对本课题组率先采用金属催化的气相合成法制备出的高纯度单晶钨纳米线进行拉伸变形数值模拟, 通过分析拉伸应力-应变全曲线及其微观变形结构, 揭示出单晶钨纳米线的拉伸变形特征及微观破坏机理. 结果表明: 单晶钨纳米线的应力-应变全曲线可分为弹性阶段、损伤阶段、相变阶段、强化阶段、 破坏阶段等五个阶段, 其中相变是单晶钨纳米线材料强化的重要原因; 首次应力突降是由于局部原子产生了位错、孪生等不可逆变化所致; 第二次应力突降是发生相变的材料得到强化后, 当局部原子再次产生位错导致原子晶格结构彻底破坏而形成裂口、且裂口不断发展成颈缩区时, 材料最终失去承载能力而断裂. 计算模拟得到的单晶钨纳米线弹性模量值与实测值符合较好. 关键词： 分子动力学 应力应变曲线 微观机理 单晶钨纳米线     

A change in the physical state of a nonequilibrium blood plasma protein film in patients with carcinoma

Pronounced changes in the physical phase and in the phase transition dynamics of proteins in drying blood plasma are observed. The morphologies (topologies) of these nonequilibrium films in donors and in patients with various types of metastatic carcinoma qualitatively differ by the process of protein film self-assembly and by symmetry type. New types of defects and solid crystals appear, liquid crystals persist for a long time, etc. The microscopic examination of the drying protein plasma topology can be used for diagnosing metastatic carcinoma.     

随机反应扩散格气模型上钙动力学的粗粒化模拟

发展了一种基于随机格气模型的粗粒化方法,该方法能有效模拟内质网表面钙动力学信息. 首先将相邻的微观节点合并成粗粒化节点,再根据局域平均场近似推导出粗粒化反应速率,然后执行粗粒化动力学蒙特卡洛模拟. 发现粗粒化动力学蒙特卡洛模拟结果和微观模拟结果非常吻合. 有趣的是,存在一个最佳的粗粒化比m,使得粗粒化模拟与微观模拟的相变点偏差最小. 固定m,发现临界点随体系尺度增加而单调增加,而且相变点的偏差与体系尺度存在一个标度关系.此外,该粗粒化方法大大地加快了蒙特卡洛模拟速率,并且与微观模拟直接相关. 该方法可以广泛用来研究体系尺度效应,而节省大量计算时间.     

Modelling of dynamical processes in a molecular crystal by NMR

In this contribution we report on the plastic crystal 1-chloroadamantane dynamics via conventional frequency dependent (¹H and ¹³C) and field cycling NMR measurements. A suitable microscopic dynamical model, worked out from from X-ray analysis is developed and the molecular motions are interpreted in terms of: self diffusion and dipolar molecular axis combined with uniaxial rotation. In the rotator phase the molecules execute a bimodal reorientation process whereas the uniaxial rotation solely persists in the low temperature phase. In both phases, the residence times exhibit an Arrhenius temperature dependence. The results confirm the existence of a dynamic crossover transition predicted by molecular dynamics simulation.     

Dynamical signatures of ‘phase transitions’: Chaos in finite clusters

Finite clusters of atoms or molecules, typically composed of about 50 particles (and often as few as 13 or even less) have proved to be useful prototypes of systems undergoing phase transitions. Analogues of the solid-liquid melting transition, surface melting, structural phase transitions and the glass transition have been observed in cluster systems. The methods of nonlinear dynamics can be applied to systems of this size, and these have helped elucidate the nature of the microscopic dynamics, which, as a function of internal energy (or ‘temperature’) can be in a solidlike, liquidlike, or even gaseous state. The Lyapunov exponents show a characteristic behaviour as a function of energy, and provide a reliable signature of the solid-liquid melting phase transition. The behaviour of such indices at other phase transitions has only partially been explored. These and related applications are reviewed in the present article.     

高压作用下相分离液体玻璃转变的分子动力学研究

采用分子动力学模拟方法,研究了二元混合液体在不同外压作用下的相分离与玻璃转变过程,计算了相分离液体在玻璃转变过程中的结构和动力学特征.研究发现,外压会促进相分离的产生,并提高玻璃转变温度,会使β弛豫出现的温度更高、存在的时间更长,导致系统扩散性降低.同时还发现,相分离液体的玻璃转变过程存在微观不均匀现象. 关键词： 相分离 玻璃转变 分子动力学模拟 外压影响     

Influence of the glass transition on the liquid-gas spinodal decomposition

We use large-scale molecular dynamics simulations to study the kinetics of the liquid-gas phase separation if the temperature is lowered across the glass transition of the dense phase. We observe a gradual change from phase separated systems at high temperatures to nonequilibrium, gel-like structures that evolve very slowly at low temperatures. The microscopic mechanisms responsible for the coarsening strongly depend on temperature, and change from diffusive motion at high temperature to a strongly intermittent, heterogeneous, and thermally activated dynamics at low temperature, leading to logarithmically slow growth of the typical domain size.     

A stochastic method to determine the shape of a drop on a wall

We present results of a stochastic simulation which determines the shape of a liquid drop, subject to gravity, on a wall. The system is modeled using an Ising model in a field gradient, with Kawasaki dynamics governing the time dependence. We can locate a phase transition between a hanging and a sliding phase with high precision and determine its critical exponents.     

Noise-induced dynamical transition in systems with symmetric absorbing states

We investigate the effect of noise strength on the macroscopic ordering dynamics of systems with symmetric absorbing states. Using an explicit stochastic microscopic model, we present evidence for a phase transition in the coarsening dynamics, from an Ising-like to a voter-like behavior, as the noise strength is increased past a nontrivial critical value. By mapping to a thermal diffusion process, we argue that the transition arises due to locally-absorbing states being entered more readily in the high-noise regime, which in turn prevents surface tension from driving the ordering process.     

Magnetic fluctuations at a field-induced quantum phase transition

We report an inelastic neutron-scattering study at the field-induced magnetic quantum phase transition of CeCu5.8Au0.2. The data can be described better by the spin-density-wave scenario than by a local quantum critical point, while the latter scenario was shown to be applicable to the zero-field concentration-tuned quantum phase transition in CeCu6-xAux for x=0.1. This constitutes direct microscopic evidence for a difference in the quantum fluctuation spectra at a magnetic quantum critical point driven by different tuning parameters.     

Quantum emulsion: a glassy phase of bosonic mixtures in optical lattices

We numerically investigate mixtures of two interacting bosonic species with unequal parameters in one-dimensional optical lattices. In large parameter regions full phase segregation is seen to minimize the energy of the system, but the true ground state is masked by an exponentially large number of metastable states characterized by microscopic phase separation. The ensemble of these quantum emulsion states, reminiscent of emulsions of immiscible fluids, has macroscopic properties analogous to those of a Bose glass, namely, a finite compressibility in absence of superfluidity. Their metastability is probed by extensive quantum Monte Carlo simulations generating rich correlated stochastic dynamics. The tuning of the repulsion of one of the two species via a Feshbach resonance drives the system through a quantum phase transition to the superfluid state.     

耦合相振子系统同步的序参量理论

节律行为,即系统行为呈现随时间的周期变化,在我们的周围随处可见.不同节律之间可以通过相互影响、相互作用产生自组织,其中同步是最典型、最直接的有序行为,它也是非线性波、斑图、集群行为等的物理内在机制.不同的节律可以用具有不同频率的振子(极限环)来刻画,它们之间的同步可以用耦合极限环系统的动力学来加以研究.微观动力学表明,随着耦合强度增强,振子同步伴随着动力学状态空间降维到一个低维子空间,该空间由序参量来描述.序参量的涌现及其所描述的宏观动力学行为可借助于协同学与流形理论等降维思想来进行.本文从统计物理学的角度讨论了耦合振子系统序参量涌现的几种降维方案,并对它们进行了对比分析.序参量理论可有效应用于耦合振子系统的同步自组织与相变现象的分析,通过进一步研究序参量的动力学及其分岔行为,可以对复杂系统的涌现动力学有更为深刻的理解.     

Theory of a quasi-one-dimensional band-conductor

Following the very recent experiments on the Pt-complex based one-dimensional (1-d) conductors we present a microscopic theory of a 1-d band conductor which explicitly shows how the giant Kohn anomaly in a higher-temperature metallic state can be the precursor of a second-order phase transition to a lower-temperature insulating phase, the electronic energy gap of which is of the BCS type.     

Entanglement Dynamics of Quantum States Undergoing Decoherence from a Driven Critical Environment

In this paper, we have investigated the quantum entanglement of quantum states undergoing decoherence from a spin environment which drives a quantum phase transition. From our analysis, we find that the entanglement dynamics depends not only on the coupling strength but also on the external magnetic field and the number of the freedom degrees of the environment. Specially, our results imply that the decay of the entanglement can be enhanced by the quantum phase transition of the environment when the system is coupled to the environment weakly. Additionally, the discussion of the case of the multipartite states with high dimensions is made.     

Entanglement Dynamics of Quantum States Undergoing Decoherence from a Driven Critical Environment

In this paper,we have investigated the quantum entanglement of quantum states undergoing decoherence from a spin environment which drives a quantum phase transition.From our analysis,we find that the entanglement dynamics depends not only on the coupling strength but also on the external magnetic field and the number of the freedom degrees of the environment.Specially,our results imply that the decay of the entanglement can be enhanced by the quantum phase transition of the environment when the system is coupled to the environment weakly.Additionally,the discussion of the case of the multipartite states with high dimensions is made.     

An example of a phase transition in an open pseudobimolecular system

A phase transition at microscopic level is exhibited for an open bimolecular chemical system. We also give another interpretation of an apparent incompatibility between the microscopic and the macroscopic analysis shown by J. Keizer.