Adsorption of His-tagged peptide to Ni, Cu and Au (100) surfaces: Molecular dynamics simulation

Molecular dynamics (MD) simulations are performed to study the interaction of His-tagged peptide with three different metal surfaces in explicit water. The equilibrium properties are analyzed by using pair correlation functions (PCF) to give an insight into the behavior of the peptide adsorption to metal surfaces in water solvent. The intermolecular interactions between peptide residues and the metal surfaces are evaluated. By pulling the peptide away from the peptide in the presence of solvent water, peeling forces are obtained and reveal the binding strength of peptide adsorption on nickel, copper and gold. From the analysis of the dynamics properties of the peptide interaction with the metal surfaces, it is shown that the affinity of peptide to Ni surface is the strongest, while on Cu and An the affinity is a little weaker. In MD simulations including metals, the His-tagged region interacts with the substrate to an extent greater than the other regions. The work presented here reveals various interactions between His-tagged peptide and Ni/Cu/Au surfaces. The interesting affinities and dynamical properties of the peptide are also derived. The results give predictions for the structure of His-tagged peptide adsorbing on three different metal surfaces and show the different affinities between them, which assist the understanding of how peptides behave on metal surfaces and of how designers select amino sequences in molecule devices design. (c) 2007 Elsevier Ltd. All rights reserved.

Attractor crisis and bursting in a fluid flow with two no-slip directions

Characteristic burtsing behavior is observed in a driven, two-dimensional viscous flow, confined to a square domain and subject to no-slip boundaries. Passing a critical parameter value, an existing chaotic attractor undergoes a crisis, after which the flow initially enters a transient bursting regime. Bursting is caused by ejections from and return to a limited subdomain of the phase space, whereas the precrisis chaotic set forms the asymptotic attractor of the flow. For increasing values of the control parameter the length of the bursting regime increases progressively. Passing another critical parameter value, a second crisis leads to the appearance of a secondary type of bursting, of very large dynamical range. Within the bursting regime the flow then switches in irregular intervals from the primary to the secondary type of bursting. Peak enstrophy levels for both types of bursting are associated to the collapse of a primary vortex into a quadrupolar state.

Studies on the phase behavior of lyotropic liquid crystal in DAD/C4OH/n-C8H18/D2O system

The lytropic liquid crystals in dodecanic acid diethanolamine (DAD)/n-butanol (C4OH)/octane (n-C8H18)/deuteron (D2O) system were studied to determine the phase regions and were investigated by H-2-NMR spectroscopy,optical polarizing microscope and small-angle X-ray diffraction (SAXD) methods. The results indicate that the lamellar, hexagonal and cubic liquid crystals all exist in the above system. Keeping the weight ratio of DAD and C4OH constant,the microphase structure, H-2 quadruple splitting and the interlayer spacing are all changed with the addition of deuteron.

Study on the ions' behavior in an electron cyclotron resonance plasma

The energy, velocity, angle distribution of ions in magnetoactive electron cyclotron resonance plasma have been studied with a two-dimension hybrid mode. The dependence of these distribution functions versus position and pressure are discussed. Our simulation results are in good agreement with many experimental measurements. (C) 1997 American Institute of Physics.

An experimental-study of the bending behavior of call hybrid composites

The bending behavior and damage characteristics of CALL (Carbon fiber/epoxy/AL Laminate) hybrid composites have been studied by moire interferometry. The shear strain distribution along the cross-section and the forms of damage of bending beams are obtained. The results show that the magnitude of the shear strain in a carbon/epoxy layer is obviously larger than that in a corresponding aluminum layer and the shear strain distribution of a CFRP layer along the cross-section conforms basically to a parabolic distribution curve, as for the shear strain distribution in aluminum layers along the cross-section. Shear damage, either in the interfaces or in carbon-fiber/epoxy laminae, and tensile failure of CFRP laminae in the tension surface represent, respectively, the damage forms of the longitudinal and transverse bending specimen.

Behavior of ar plasma formed in a high-density plasma source - an ecr reactor

In order to develop the ultra-large scale integration(ULSI), low pressure and high density plasma apparatus are required for etching and deposit of thin films. To understand critical parameters such as the pressure, temperature, electrostatic potential and energy distribution of ions impacting on the wafer, it is necessary to understand how these parameters are influenced by the power input and neutral gas pressure. In the present work, a 2-D hybrid electron fluid-particle ion model has been developed to simulate one of the high density plasma sources-an Electron Cyclotron Resonance (ECR) plasma system with various pressures and power inputs in a non-uniform magnetic field. By means of numerical simulation, the energy distributions of argon ion impacting on the wafer are obtained and the plasma density, electron temperature and plasma electrostatic potential are plotted in 3-D. It is concluded that the plasma density depends mainly on both the power input and neutral gas pressure. However, the plasma potential and electron temperature can hardly be affected by the power input, they seem to be primarily dependent on the neutral gas pressure. The comparison shows that the simulation results are qualitatively in good agreement with the experiment measurements.

The interlaminar fracture-behavior and toughening mechanisms of new carbon-fiber-reinforced bismaleimide composites

The interlaminar fracture behaviour of carbon fibre-reinforced bismaleimide (BMI) composites prepared by using a new modified BMI matrix has been investigated by various methods. Laminates of three typical stacking sequences were evaluated. Double cantilever beam, end-notch flexure and edge-delamination tension tests were conducted under conventional conditions and in a scanning electron microscope. The strain energy release rates in Mode I and Mode III G(lc) and G(llc), as well as the total strain energy release rate, G(mc), have been determined and found to be higher than those for laminates with an epoxy matrix. Dynamic delamination propagation was also studied. The toughening mechanisms are discussed.

Fatigue fracture-behavior of carbon-fiber-reinforced modified bismaleimide composites

The fracture toughness and fatigue fracture behaviour of carbon-fiber-reinforced modified bismaleimide (BMI) composites have been studied. These composites were found to have higher fracture toughnes, better damage tolerance and longer fatigue life than carbon-fiber composites with epoxy matrices. Delamination is the major mode of failure in fatigue and it is controlled by the properties of the matrix and interface. The improved performance is dire to the presence of thermoplastic particles in the modified BMI matrix which gives rise to enhanced fiber/matrix adhesion and more extensive plastic deformation. The fatigue behaviour also depends on the stacking sequence, with the multidirectional [45/90/-45/0] fiber-reinforced modified BMI composite having a lower crack propagation rate and longer fatigue life than the unidirectional laminate. This arises because of the constraint on the damage processes due to the different fiber orientation in the plies.

Direct dynamical test for deterministic chaos and optimal embedding of a chaotic time-series

We propose here a local exponential divergence plot which is capable of providing an alternative means of characterizing a complex time series. The suggested plot defines a time-dependent exponent and a ''plus'' exponent. Based on their changes with the embedding dimension and delay time, a criterion for estimating simultaneously the minimal acceptable embedding dimension, the proper delay time, and the largest Lyapunov exponent has been obtained. When redefining the time-dependent exponent LAMBDA(k) curves on a series of shells, we have found that whether a linear envelope to the LAMBDA(k) curves exists can serve as a direct dynamical method of distinguishing chaos from noise.

Direct dynamical test for deterministic chaos

We present a direct and dynamical method to distinguish low-dimensional deterministic chaos from noise. We define a series of time-dependent curves which are closely related to the largest Lyapunov exponent. For a chaotic time series, there exists an envelope to the time-dependent curves, while for a white noise or a noise with the same power spectrum as that of a chaotic time series, the envelope cannot be defined. When a noise is added to a chaotic time series, the envelope is eventually destroyed with the increasing of the amplitude of the noise.

Effect of phase-transformation on mechanical-behavior of dual-phase steel plate

The mechanical behavior of dual phase steel plates is affected by internal stresses created during martensite transformation. Analytical modelling of this effect is made by considering a unit cell made of martensite inclusion in a ferrite matrix. A large strain finite element analysis is then performed to obtain the plane stress deformation state. Displayed numerically are the development of the plastic zone and distribution of local state of stress and strain. Studied also are the shape configuration of the martensite (hard-phase) that influences the interfacial condition as related to stress transmission and damage. Internal stresses are found to enhance the global flow stress after yield initiation in the ferrite matrix. Good agreement is obtained between the analytical results and experimental observations.

The strange attractor of a kind of 2-dimensional map and dynamical properties on it

On the basis of previous works, the strange attractor in real physical systems is discussed. Louwerier attractor is used as an example to illustrate the geometric structure and dynamical properties of strange attractor. Then the strange attractor of a kind of two-dimensional map is analysed. Based on some conditions, it is proved that the closure of the unstable manifolds of hyberbolic fixed point of map is a strange attractor in real physical systems.

Inhomogeneous behavior of antiplane shear crack in softening material with local unloading

Examined in this work is the anti-plane stress and strain near a crack in a material that softens beyond the elastic peak and unloads on a linear path through the initial state. The discontinuity in the constitutive relation is carried into the analysis such that one portion of the local solution is elliptic in character and the other hyperbolic. Material elements in one region may cross over to another as the loading is increased. Local unloading can thus prevail. Presented are the inhomogeneous character of the asymptotic stress and strain in the elliptic and hyperbolic region, in addition to the region in which the material elements had experienced unloading. No one single stress or strain coefficient would be adequate for describing crack instability.

Fracture behavior of axisymmetrical bars under high triaxial stress and large strain cyclic loading

Axisymmetric notched bars with notch roots of large and small radii were tested under large strain cyclic loading. The main attention is focused on the fracture behaviour of steels having cycles to failure within the range 1-100. Our study shows that a gradual transition from a static ductile nature to one of fatigue cleavage can be observed and characterized by the Coffin-Manson formula in a generalized form. Both the triaxial tensile stress within the central region of specimens and static damage caused by the first increasing load have effects on the final failure event. A generalized cyclic strain range parameter DELTAepsilon is proposed as a measure of the numerous factors affecting behaviour. Fractographs are presented to illustrate the behaviour reported in the paper.

Crack tip behavior and crack-propagation in ductile materials

Dilatational plastic equations, which can include the effects of ductile damage, are derived based on the equivalency in expressions for dissipated plastic work. Void damage developed internally at the large-strain stage is represented by an effective continuum being strain-softened and plastically dilated. Accumulation of this local damage leads to progressive failure in materials. With regard to this microstructural background, the constitutive parameters included for characterizing material behaviour have the sense of internal variables. They are not able to be determined explicitly by macroscopic testing but rather through computer simulation of experimental curves and data. Application of this constitutive model to mode-I cracking examples demonstrates that a huge strain concentration accompanied by a substantial drop of stress does occur near the crack tip. Eventually, crack propagation is simulated by using finite elements in computations. Two numerical examples show good accordance with experimental data. The whole procedure of study serves as a justification of the constitutive formulation proposed in the text.