Variational approach to the closure problem of turbulence theory

A new method is proposed to solve the closure problem of turbulence theory and to drive the Kolmogorov law in an Eulerian framework. Instead of using complex Fourier components of velocity field as modal parameters, a complete set of independent real parameters and dynamic equations are worked out to describe the dynamic states of a turbulence. Classical statistical mechanics is used to study the statistical behavior of the turbulence. An approximate stationary solution of the Liouville equation is obtained by a perturbation method based on a Langevin-Fokker-Planck (LFP) model. The dynamic damping coefficient eta of the LFP model is treated as an optimum control parameter to minimize the error of the perturbation solution; this leads to a convergent integral equation for eta to replace the divergent response equation of Kraichnan's direct-interaction (DI) approximation, thereby solving the closure problem without appealing to a Lagrangian formulation. The Kolmogorov constant Ko is evaluated numerically, obtaining Ko = 1.2, which is compatible with the experimental data given by Gibson and Schwartz, (1963).

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

Numerical-Value Perturbation Method with Application of Solving Convective-Diffusion Integral Equation

The convective--diffusion equation is of primary importance in such fields as fluid dynamics and heat transfer hi the numerical methods solving the convective-diffusion equation, the finite volume method can use conveniently diversified grids (structured and unstructured grids) and is suitable for very complex geometry The disadvantage of FV methods compared to the finite difference method is that FV-methods of order higher than second are more difficult to develop in three-dimensional cases. The second-order central scheme (2cs) offers a good compromise among accuracy, simplicity and efficiency, however, it will produce oscillatory solutions when the grid Reynolds numbers are large and then very fine grids are required to obtain accurate solution. The simplest first-order upwind (IUW) scheme satisfies the convective boundedness criteria, however. Its numerical diffusion is large. The power-law scheme, QMCK and second-order upwind (2UW) schemes are also often used in some commercial codes. Their numerical accurate are roughly consistent with that of ZCS. Therefore, it is meaningful to offer higher-accurate three point FV scheme. In this paper, the numerical-value perturbational method suggested by Zhi Gao is used to develop an upwind and mixed FV scheme using any higher-order interpolation and second-order integration approximations, which is called perturbational finite volume (PFV) scheme. The PFV scheme uses the least nodes similar to the standard three-point schemes, namely, the number of the nodes needed equals to unity plus the face-number of the control volume. For instanc6, in the two-dimensional (2-D) case, only four nodes for the triangle grids and five nodes for the Cartesian grids are utilized, respectively. The PFV scheme is applied on a number of 1-D problems, 2~Dand 3-D flow model equations. Comparing with other standard three-point schemes, The PFV scheme has much smaller numerical diffusion than the first-order upwind (IUW) scheme, its numerical accuracy are also higher than the second-order central scheme (2CS), the power-law scheme (PLS), the QUICK scheme and the second-order upwind(ZUW) scheme.

Diffraction integral formulas of the pulsed wave field in the temporal domain

To resolve the diffraction problems of the pulsed wave field directly in the temporal domain, we extend the Rayleigh diffraction integrals to the temporal domain and then discuss the approximation condition of this diffraction formula. (C) 1997 Optical Society of America.

Resolution and noise in ghost imaging with classical thermal light

The resolution and classical noise in ghost imaging with a classical thermal light are investigated theoretically. For ghost imaging with a Gaussian Schell model source, the dependences of the resolution and noise on the spatial coherence of the source and the aperture in the imaging system are discussed and demonstrated by using numerical simulations. The results show that an incoherent source and a large aperture will lead to a good image quality and small noise.

Classical correlated imaging from the perspective of coherent-mode representation

We use coherent-mode representation of partially coherent fields to analyze correlated imaging with classical light sources. This formalism is very useful to study the imaging quality. By decomposing the unknown object as the superposition of different coherent modes, the components corresponding to small eigenvalues cannot be well imaged. The generated images depend crucially on the distribution of the eigenvalues of the coherent-mode representation of the source and the decomposition coefficients of the objects. Three kinds of correlated imaging schemes are analyzed numerically.

Extended fractional Fourier transforms

The concept of an extended fractional Fourier transform (FRT) is suggested. Previous PBT's and complex FRT's are only its subclasses. Then, through this concept and its method, we explain the physical meaning of any optical Fresnel diffraction through a lens: It is just an extended FRT; a lens-cascaded system can equivalently be simplified to a simple analyzer of the FRT; the two-independent-parameter FRT of an object illuminated with a plane wave can be readily implemented by a lens of arbitrary focal length; when cascading, the Function of each lens unit and the relationship between the adjacent ones are clear and simple; and more parameters and fewer restrictions on cascading make the optical design easy. (C) 1997 Optical Society of America.

De novo RNA synthesis and homology modeling of the classical swine fever virus RNA polymerase

Classical swine fever virus (CSFV) non-structural protein 5B (NS5B) encodes an RNA-dependent RNA polymerase (RdRp), a key enzyme which initiates RNA replication by a de novo mechanism without a primer and is a potential target for anti-virus therapy. We expressed the NS5B protein in Escherichia coli. The rGTP can stimulate de novo initiation of RNA synthesis and mutation of the GDD motif to Gly-Asp-Asp (GAA) abolishes the RNA synthesis. To better understand the mechanism of viral RNA synthesis in CSFV, a three-dimensional model was built by homology modeling based on the alignment with several virus RdRps. The model contains 605 residues folded in the characteristic fingers, palm and thumb domains. The fingers domain contains an N-terminal region that plays an important role in conformational change. We propose that the experimentally observed promotion of polymerase efficiency by rGTP is probably due to the conformational changes of the polymerase caused by binding the rGTP. Mutation of the GDD to GAA interferes with the interaction between the residues at the polymerase active site and metal ions, and thus renders the polymerase inactive. (c) 2005 Elsevier B.V. All rights reserved.

Classical two-site fidelity and quantum phase transitions in the Ising model and the extended Hubbard model

In this Letter, the classical two-site-ground-state fidelity (CTGF) is exploited to identify quantum phase transitions (QPTs) for the transverse field Ising model (TFIM) and the one-dimensional extended Hubbard model (EHM). Our results show that the CTGF exhibits an abrupt change around the regions of criticality and can be used to identify QPTs in spin and fermionic systems. The method is especially convenient when it is connected with the density-matrix renormalization group (DMRG) algorithm. (C) 2008 Elsevier B.V. All rights reserved.

Detecting quantum entanglement by means of local operations and classical communication

Based on the positive maps separability criterion, we present a method for the detection of quantum entanglement of a shared bipartite quantum state, within the "distant labs" paradigm, using only local operations and classical communication.

Noiseless method for checking the Peres separability criterion by local operations and classical communication

We present a method for checking the Peres separability criterion in an arbitrary bipartite quantum state rho(AB) within local operations and classical communication scenario. The method does not require noise operation which is needed in making the partial transposition map physically implementable. The main task for the two observers, Alice and Bob, is to measure some specific functions of the partial transposed matrix. With these functions, they can determine the eigenvalues of rho(T)(AB)(B), among which the minimum serves as an entanglement witness.

Method for measuring two-qubit entanglement of formation by local operations and classical communication

We present a parametrically efficient method for measuring the entanglement of formation E-f in an arbitrarily given unknown two-qubit state rho(AB) by local operations and classical communication. The two observers, Alice and Bob, first perform some local operations on their composite systems separately, by which the desired global quantum states can be prepared. Then they estimate seven functions via two modified local quantum networks supplemented a classical communication. After obtaining these functions, Alice and Bob can determine the concurrence C and the entanglement of formation E-f.

Detecting a set of entanglement measures in an unknown tripartite quantum state by local operations and classical communication

We propose a more general method for detecting a set of entanglement measures, i.e., negativities, in an arbitrary tripartite quantum state by local operations and classical communication. To accomplish the detection task using this method, three observers do not need to perform partial transposition maps by the structural physical approximation; instead, they only need to collectively measure some functions via three local networks supplemented by a classical communication. With these functions, they are able to determine the set of negativities related to the tripartite quantum state.