Explosive synchronization through dynamical environment

We report the emergence of an explosive synchronization transition in the identical oscillators interacting indirectly through a network of dynamical agents. The transition from incoherent state to coherent state and vice–versa in these coupled oscillator exhibits an abrupt as well as irreversible. Such transition depends on the network topology as well as the interaction between the oscillators and dynamical agents rather than degree-frequency correlation in the network of oscillators. The occurrence of explosive synchronization is studied in details by using an appropriate order parameter for limit-cycle oscillators with respect to the different parameters like rewiring probability, average degree, and diffusion rate in dynamical agents.     

Pulling-induced rupture of ligand-receptor bonds between a spherically shaped bionanoparticle and the support

Contacts of biological or biologically-inspired spherically shaped nanoparticles (e.g., virions or lipid nanoparticles used for intracellular RNA delivery) with a lipid membrane of cells are often mediated by multiple relatively weak ligand-receptor bonds. Such contacts can be studied at a supported lipid bilayer. The rupture of bonds can be scrutinized by using force spectroscopy. Bearing a supported lipid bilayer in mind, the author shows analytically that the corresponding dependence of the force on the nanoparticle displacement and the effect of the force on the bond-rupture activation energy are qualitatively different compared to what is predicted by the conventional Bell approximation.     

Persistent local chemical bonds in intermetallic phase formation

We found a direct evidence for the existence of the local chemical Bi–In bonds in the BiIn₂ melt. These bonds are strong and prevail, dominating the structure evolution of the intermetallic clusters. From the local structure of the melt-quenched BiIn₂ ribbon, the chemical Bi–In bonds strengthen compared with those in the equilibrium solidified alloy. The chemical bonds in BiIn₂ melt retain to solid during a rapid quenching process. The results suggest that the intermetallic clusters in the melt evolve into the as-quenched intermetallic phase, and the intermetallic phase originates from the chemical bonds between unlike atoms in the melt. The chemical bonds preserve the chemical ordered clusters and dominate the clusters evolution.     

Rupture of multiple parallel molecular bonds under dynamic loading

Biological adhesion often involves several pairs of specific receptor-ligand molecules. Using rate equations, we study theoretically the rupture of such multiple parallel bonds under dynamic loading assisted by thermal activation. For a simple generic type of cooperativity, both the rupture time and force exhibit several different scaling regimes. The dependence of the rupture force on the number of bonds is predicted to be either linear, like a square root, or logarithmic.     

Competing symmetries and broken bonds in superconducting vortex-antivortex molecular crystals

Hall probe microscopy has been used to image vortex-antivortex molecules induced in superconducting Pb films by the stray fields from square arrays of magnetic dots. We have directly observed spontaneous vortex-antivortex pairs and studied how they interact with added free (anti)fluxons in an applied magnetic field. We observe a variety of phenomena arising from competing symmetries which either drive added antivortices to join antivortex shells around dots or stabilize the translationally symmetric antivortex lattice between the dots. Added vortices annihilate antivortex shells, leading first to a stable "nulling state" with no free fluxons and then, at high densities, to vortex shells around the dots stabilized by the asymmetric antipinning potential. Our experimental findings are in good agreement with Ginzburg-Landau calculations.     

高温稠密等离子体的分子动力学模拟

将平均原子模型和密度泛函理论相结合,发展了一个计算高温稠密等离子体中离子之间平均相互作用势的理论模型. 利用平均原子模型考虑了高温稠密物质中电子的激发和密度效应对电子结构的影响,利用动能和交换相关能的局域密度泛函近似计算离子之间的平均相互作用. 基于发展的相互作用势模型,开展了分子动力学模拟,研究了高温稠密Al和Fe等离子体的状态方程.     

Enhanced oxygen binding through surface mediated ionic bonds

Palladium clusters deposited on TiO₂ supports constitute important oxidation catalysts. Addition of O₂ in presence of deposited palladium clusters results in dissociated O atoms whose binding strength controls the activity of a catalytic oxidation reaction. Here we demonstrate how the presence of even remote Pd sites can more than double the energy required to remove surface O atoms from a surface. This unusual increase in binding is shown to originate in a Coulomb interaction between Pd^δ+ and O^δ? where the otherwise semiconducting support remains almost neutral acting to mediate a charge transfer from Pd to O sites. The O atoms supported on lattice Ti sites are further shown to form composite TiO motifs that can exchange sites with Pd atoms with a minimal energy, opening the pathway to Ti migration. This behavior is proposed to be linked to their identical valence pool containing d-states.     

The formation of molecular hydrogen through photolysis of water vapor in the presence of oxygen

1. A light source was constructed for the investigation of the photolysis of water vapor. A xenon discharge arc of a pressure of about 50 mm in a thin wall quartz tubing was used. 2. Molecular hydrogen formed from water vapor in the presence of other gases was measured by employing tritium as a tracer. A vacuum system was constructed, allowing the separation of water vapor from hydrogen to better than 10^?8 parts, and the counting of tritiated hydrogen in a Geiger counter. All measurements were carried out in a semi-quantitative way and it was found that the light source and the technique of measuring small amounts of free hydrogen by employing a tritium tracer can be used effectively for further studies of the reactions involving hydrogen and water. 3. Self-decomposition of tritiated water vapor with and without addition of oxygen was measured and was found to be negligible under the particular conditions of the experiments over periods of several months. 4. The photochemically induced exchange of tritium between tritiated water vapor and molecular hydrogen was studied. The quantum yield of this exchange was found to be under the conditions of the experiments of the order of one and probably slightly larger than one. 5. It was possible to demonstrate the formation of free hydrogen from the photolysis of water vapor in the presence of oxygen and to measure these amounts as a function of oxygen pressure. The steady state concentrations of H₂ formed from water vapor by irradiation in the presence of oxygen under the influence of UV light were found to be smaller than expected. 6. Photochemical oxidation of H₂ by O₂ under the particular conditions of the experiments and at pressures of about one millimeter was found to have a quantum yield of the order of magnitude of one.     

Minimum energy path to membrane pore formation and rupture

We combine dynamic self-consistent field theory with the string method to calculate the minimum energy path to membrane pore formation and rupture. In the regime where nucleation can occur on experimentally relevant time scales, the structure of the critical nucleus is between a solvophilic stalk and a locally thinned membrane. Classical nucleation theory fails to capture these molecular details and significantly overestimates the free energy barrier. Our results suggest that thermally nucleated rupture may be an important factor for the low rupture strains observed in lipid membranes.     

Controlling dynamical behavior of drive-response system through linear augmentation

Unidirectionally coupled chaotic systems give rise to driver induced bistability in response system under certain parameters setting. Such a system is studied here with augmented dynamics. A linear augmentation provides a controlled dynamical behavior of response system in two different ways: augmented drive system brings the stabilization of the steady state where as augmented response system is able to control the bistability. We present a detailed analysis of Lorenz–Rössler system with linear augmentation for controlled dynamical behavior.     

Adaptive synchronization of weighted complex dynamical networks through pinning

This paper considers the problem of controlling weighted complex dynamical networks by applying adaptive control to a fraction of network nodes. We investigate the local and global synchronization of the controlled dynamical network through the construction of a master stability function and a Lyapunov function. Analytical results show that a certain number of nodes can be controlled by using adaptive pinning to ensure the synchronization of the entire network. We present numerical simulations to verify the effectiveness of the proposed scheme. In comparison with feedback pinning, the proposed pinning control scheme is robust when tested by noise, different weighting and coupling structures, and time delays.     

Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

The hydrogen bond(HB) is an important type of intermolecular interaction, which is generally weak, ubiquitous,and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects(NQEs) on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice.     

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.     

A molecular dynamics investigation of dynamical heterogeneity in supercooled water

We investigate the presence of dynamical heterogeneity in supercooled water with molecular dynamics simulations using the new water model proposed by Mahoney and Jorgensen [M.W. Mahoney, W.L. Jorgensen J. Chem. Phys. 112, 8910 (2000)]. Prompted by recent theoretical results [J.P. Garrahan, D. Chandler, Phys. Rev. Lett. 89, 35704 (2002)] we study the dynamical aggregation of the least and the most mobile molecules. We find dynamical heterogeneity in supercooled water and string-like dynamics for the most mobile molecules. We also find the dynamical aggregation of the least mobile molecules. The two kinds of dynamical aggregation appear however to be very different. Characteristic times are different and evolve differently. String-like motions appear only for the most mobile molecules, a result predicted by the facilitation theory. The aggregation of the least mobile molecules is more organized than the bulk while the opposite is observed for the most mobile molecules.     

Perpendicular surface magnetic anisotropy in an amorphous ferromagnet induced by adsorption occurring through the mechanism of the formation of hydrogen bonds

It has been found that the domain structures of amorphous magnetically soft iron-based ferromagnetic ribbons in an atmosphere of water vapor and methyl alcohol are significantly different. In the former case, several domains separated by domain walls oriented at an angle of 30°–40° to the long side of the sample are observed. In the latter case, two domains separated by one wall located in the middle of the sample in parallel to its long side are observed. In the former case, the normal component of the magnetization on the sample surface has been detected using the polar magnetooptical Kerr effect. In the latter case, the normal component of the magnetization is almost absent. The observed effects are reversible. The normal component of the magnetization is induced by the desorption of water and methyl alcohol molecules, which are absorbed through the mechanism of the formation of hydrogen bonds, from the sample surface. According to the performed estimate, the effective field of the perpendicular magnetic anisotropy reaches a value of 1.6 kA/m.     

The formation and rupture of molten metal bridges in electrical contacts

The bridge of molten metal which is formed between the electrodes of an electrical contact is of considerable interest from a fundamental physical point of view. It is also of practical importance as the cause of erosion and failure of such contacts, which is due to the transfer of metals from one electrode to the other after repeated operations of the contact. The theory of the formation, development and rupture of contact bridges is discussed, and an experimental study of the properties of bridges between slowly opening contacts is described. Observations have been made on bridges in the ordinary atmosphere andin vacuo. The method of producing bridges for visual examination in air andin vacuo has been applied to an investigation of bridges of the noble metals, and of the readily oxidizable base metals. The temperature in a bridge can reach very high values, approaching the boiling point of the metal, with a potential difference of only one to two volts between the electrodes. Theoretical predictions of the shape of molten metal bridges as controlled by the temperature distribution and by surface tension and electrodynamic forces are compared with the shapes actually observed. Photographs of bridges showing the agreement between theory and experiment are given. The potential difference between the electrodes when the rupture of the bridge takes place, — the rupture voltage, has been measured for a number of metals: Pt, Pd, Ag, Au, Cu, Fe, Ni, W, Mo and Sn. The results are discussed in relation to theories of the cause and the mode of rupture and to the electrical and thermal properties of metals at high temperatures.     

Experimental determination of the dynamical properties of molecular crystals under pressure

Abstract

A main characteristic of molecular solids is the large difference between intra- and intermolecular interactions. This difference is reflected in the physical properties, especially in the dynamical properties and their pressure dependence. The three main techniques used to study the dynamical properties of crystals in diamond cells are reviewed, and each one is illustrated by an example which shows specific properties of molecular crystals.     

分子高激发振动态的动力学特性研究

运用经典哈密顿代数方法,结合单摆的运动特点表示两个化学键之间的振动耦合.对水分子高激发态下两个氧氢键(O—H)伸缩振动动力学的研究结果表明,靠近分界线的中间能级的相空间中较易出现混沌轨道,而较高或较低能级的相空间中则具有比较规则的周期运动 关键词： 高激发振动 共振 混沌