Reactive Bond-Order Simulations Using Both Spatial and Temporal Approaches to Parallelism

We describe two different approaches to exploiting parallel computing architecture that have been used successfully for reactive molecular simulation using bond-order potentials. These potentials are based on the Tersoff bond-order formalism, and allow accurate treatement of covalent bonding reactions in the framework of a classical potential. They include both Brenner's reactive empirical bond order (REBO) potential and our adaptive intermolecular version of this potential (AIREBO). Traditional spatial and atom-based parallel decompositioon techniques have been employed in the RMD-CE program developed for parallel molecular dynamics simulations with a variety of reactive potentials. Key features of this implementation, including the object-oriented approach and novel algorithms for the integrator and neighbor lists, are discussed. The resulting code provides efficient scaling down to system sizes of 400 atoms per processor, and has been applied successfully to systems of as many as half a million atoms. For smaller systems, the parallel replica dynamics algorithm has been successfully applied to take advantage of parallelism in the time domain for rare-event systems. This approach takes advantage of the independence of different parts of a dynamics trajectory, and provides excellent parallel efficiencies for systems as small as tens of atoms, where other parallel simulation techniques are not applicable. This technique has been used to model the pyrolysis of hexadecane on the microsecond timescale, at more realistic temperatures than are achievable with other simulation methods.     

Transparent Electronic Skin Device Based on Microstructured Silver Nanowire Electrode

Transparent, flexible electronic skin holds a wide range of applications in robotics, humanmachine interfaces, artificial intelligence, prosthetics, and health monitoring. Silver nanowire are mechanically flexible and robust, which exhibit great potential in transparent and electricconducting thin film. Herein, we report on a silver-nanowire spray-coating and electrodemicrostructure replicating strategy to construct a transparent, flexible, and sensitive electronic skin device. The electronic skin device shows highly sensitive piezo-capacitance response to pressure. It is found that micropatterning the surface of dielectric layer polyurethane elastomer by replicating from microstructures of natural-existing surfaces such as lotus leaf, silk, and frosted glass can greatly enhance the piezo-capacitance performance of the device. The microstructured pressure sensors based on silver nanowire exhibit good transparency, excellent flexibility, wide pressure detection range (0-150 kPa), and high sensitivity (1.28 kPa^-1).     

副本交换分子动力学

副本交换分子动力学(REMD)是一种广泛应用于蛋白质功能性构象变化模拟及相应自由能计算的增强型采样算法。由于REMD理论严格且采样效率高,近年来备受关注,尤其是针对传统REMD方法的发展和优化,显著提高了REMD的采样效率,拓展了其应用范围。但是各种REMD新型方法的最佳适用范围也存在较大区别,使得如何选用合适的REMD方法成为实际应用的难题和挑战。因此,有必要对各种REMD方法及其应用进行阐述,深入比较各方法的优缺点及其实际应用体系。本综述从REMD的原理出发,回顾了近年来各类REMD方法的变形策略,以助于对REMD方法的理解、应用和继续改进。     

紫外刻划光栅母版及二代版衍射特性的模拟与分析

运用微分理论对刻线密度为1200 lp/mm的紫外刻划光栅母版及其二代复制版的衍射特性做了模拟,指出了二者之间存在的差异,并与测试结果做了对照。数值模拟表明,紫外刻划光栅二代复制版的衍射特性与其母版略有不同,原因是光栅槽形发生了改变,分别给出了采用多项式拟合槽形函数和傅里叶级数拟合槽形函数的方法。此理论分析方法为澄清光栅复制工艺中的争议完善翻版技术以及寻找提高紫外光栅衍射效率的途径提供了很好的理论参考依据。     

Replicon Modes in the Renormalization Group with Replica Symmetry Breaking

Abstract The renormalization group with replica symmetry (RSB) breaking is studied for the disordered ferromagnets. The ε-expansion (ε= 4-D, D is the spatial dimension) is used. For fixed points with step-like RSB structufe replicon eigqnvalpes are defined to describe the stability of the fixed points with respect to the continuous lESB perturbation.It is shown that this metliod can be generalized to the cases in which the number of the steps in the step-like RSB structure ahd the order of expansion are arbitrary.     

Analyticity of the density of states and replica method for random schrödinger operators on a lattice

We analyze the density of states and some aspects of the replica method for Anderson's tight binding model on a lattice of arbitrary dimension, with diagonal disorder. We give heuristic arguments for the conjectures that the classical value of the exponent of the localization length is 1/2 and that the upper critical dimension,d _c ^loc , is bounded by 4d _c ^loc 6.Work supported in part by NSF Grant No. DMR 8100 417.     

On the branching structure of the tree of states in spin glasses

We review some known results on the nature of the tree of states in spin glasses and we present new results on its topology. We pay particular attention to the so-called continuum limit in which the levels are labeled by a continuous variablex. We also study the dependence on the levelx of the type of branching (bifurcation, trifurcation,...). We show that the statistics of the tree is universal in the continuum limit, i.e., it does not depend on the details of the algorithm used to generate the tree.     

2D‐ and 3D‐microstructured biodegradable polyester resins

Biodegradable polyester resins were prepared via photo crosslinking of functional polyesters obtained by copolymerization of ε‐caprolactone and the functional cyclic esters γ‐acryloyloxy‐ε‐caprolactone (ACL) and γ‐methacryloyloxy‐ε‐caprolactone (MCL). The cyclic esters were prepared via Baeyer‐Villiger oxidation of the corresponding 4‐acyloyloxy‐cyclohexanone derivatives. Copolymers with different content of either acryloyloxy or methacryloyloxy functional groups were prepared via catalyzed ring‐opening polymerization (ROP) of γ‐acyloyloxy‐ε‐caprolactones and ε‐caprolactone using Al(OiPr)₃ as catalyst and initiator. 2D‐ and 3D‐micropatterning of the copolymers was performed via UV‐crosslinking of polymer films on a suitable substrate and by UV replica molding on both rigid and elastic masters, showing the processability of these novel functional polyesters and their potential as substrates for biomedical devices. © 2008 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 6789–6800, 2008     

Beyond Storage Capacity in a Single Model Neuron: Continuous Replica Symmetry Breaking

A single McCulloch–Pitts neuron, that is, the simple perceptron is studied, with focus on the region beyond storage capacity. It is shown that Parisi's hierarchical ansatz for the overlap matrix of the synaptic couplings with so called continuous replica symmetry breaking is a solution, and as we propose it is the exact one, to the equilibrium problem. We describe some of the most salient features of the theory and give results about the low temperature region. In particular, the basics of the Parisi technique and the way to calculate thermodynamical expectation values is explained. We have numerically extremized the replica free energy functional for some parameter settings, and thus obtained the order parameter function, i.e., the probability distribution of overlaps. That enabled us to evaluate the probability density of the local stability parameter. We also performed a simulation and found a local stability density closer to the theoretical curve than previous numerical results were.     

基于微结构银纳米线的透明电子皮肤器件

Transparent, flexible electronic skin holds a wide range of applications in robotics, humanmachine interfaces, artificial intelligence, prosthetics, and health monitoring. Silver nanowire are mechanically flexible and robust, which exhibit great potential in transparent and electricconducting thin film. Herein, we report on a silver-nanowire spray-coating and electrodemicrostructure replicating strategy to construct a transparent, flexible, and sensitive electronic skin device. The electronic skin device shows highly sensitive piezo-capacitance response to pressure. It is found that micropatterning the surface of dielectric layer polyurethane elastomer by replicating from microstructures of natural-existing surfaces such as lotus leaf, silk, and frosted glass can greatly enhance the piezo-capacitance performance of the device. The microstructured pressure sensors based on silver nanowire exhibit good transparency, excellent flexibility, wide pressure detection range (0-150 kPa), and high sensitivity (1.28 kPa^-1).