Faddeev-Jackiw canonical path integral quantization for a general scenario, its proper vertices and generating functionals

We generalize the Faddeev-Jackiw canonical path integral quantization for the scenario of a Jacobian with J=1 to that for the general scenario of non-unit Jacobian, give the representation of the quantum transition amplitude with symplectic variables and obtain the generating functionals of the Green function and connected Green function. We deduce the unified expression of the symplectic field variable functions in terms of the Green function or the connected Green function with external sources. Furthermore, we generally get generating functionals of the general proper vertices of any n-points cases under the conditions of considering and not considering Grassmann variables, respectively; they are regular and are the simplest forms relative to the usual field theory.

Dynamics of quantum dissipation systems interacting with fermion and boson grand canonical bath ensembles: Hierarchical equations of motion approach

A hierarchical equations of motion formalism for a quantum dissipation system in a grand canonical bath ensemble surrounding is constructed on the basis of the calculus-on-path-integral algorithm, together with the parametrization of arbitrary non-Markovian bath that satisfies fluctuation-dissipation theorem. The influence functionals for both the fermion or boson bath interaction are found to be of the same path integral expression as the canonical bath, assuming they all satisfy the Gaussian statistics. However, the equation of motion formalism is different due to the fluctuation-dissipation theories that are distinct and used explicitly. The implications of the present work to quantum transport through molecular wires and electron transfer in complex molecular systems are discussed. (c) 2007 American Institute of Physics.

BRST quantization and canonical Ward identity of the supersymmetric electromagnetic interaction system

According to the method of path integral quantization for the canonical constrained system in Becchi-Rouet-Stora-Tyutin scheme, the supersymmetric electromagnetic interaction system was quantized. Both the Hamiltonian of the supersymmetric electromagnetic interaction system in phase space and the quantization procedure were simplified. The BRST generator was constructed, and the BRST transformations of supersymmetric fields were gotten; the effective action was calculated, and the generating functional for the Green function was achieved; also, the gauge generator was constructed, and the gauge transformation of the system was obtained. Finally, the Ward-Takahashi identities based on the canonical Noether theorem were calculated, and two relations between proper vertices and propagators were obtained.

Dominant kinetic paths on biomolecular binding-folding energy landscape

The identification of kinetic pathways is a central issue in understanding the nature of flexible binding. A new approach is proposed here to study the dynamics of this binding-folding process through the establishment of a path integral framework on the underlying energy landscape. The dominant kinetic paths of binding and folding can be determined and quantified. In this case, the corresponding kinetic paths of binding are shown to be intimately correlated with those of folding and the dynamics becomes quite cooperative. The kinetic time can be obtained through the contributions from the dominant paths and has a U-shape dependence on temperature.

Quantifying the kinetic paths of flexible biomolecular recognition

Biomolecular recognition often involves large conformational changes, sometimes even local unfolding. The identification of kinetic pathways has become a central issue in understanding the nature of binding. A new approach is proposed here to study the dynamics of this binding-folding process through the establishment of a path-integral framework on the underlying energy landscape. The dominant kinetic paths of binding and folding can be determined and quantified. The significant coupling between the binding and folding of biomolecules often exists in many important cellular processes. In this case, the corresponding kinetic paths of binding are shown to be intimately correlated with those of folding and the dynamics becomes quite cooperative. This implies that binding and folding happen concurrently. When the coupling between binding and folding is weak (strong), the kinetic process usually starts with significant folding (binding) first, with the binding (folding) later proceeding to the end. The kinetic rate can be obtained through the contributions from the dominant paths. The rate is shown to have a bell-shaped dependence on temperature in the concentration-saturated regime consistent with experiment. The changes of the kinetics that occur upon changing the parameters of the underlying binding-folding energy landscape are studied.

基于量子蒙特卡罗的地震波反演方法

The primary approaches for people to understand the inner properties of the earth and the distribution of the mineral resources are mainly coming from surface geology survey and geophysical/geochemical data inversion and interpretation. The purpose of seismic inversion is to extract information of the subsurface stratum geometrical structures and the distribution of material properties from seismic wave which is used for resource prospecting, exploitation and the study for inner structure of the earth and its dynamic process. Although the study of seismic parameter inversion has achieved a lot since 1950s, some problems are still persisting when applying in real data due to their nonlinearity and ill-posedness. Most inversion methods we use to invert geophysical parameters are based on iterative inversion which depends largely on the initial model and constraint conditions. It would be difficult to obtain a believable result when taking into consideration different factors such as environmental and equipment noise that exist in seismic wave excitation, propagation and acquisition. The seismic inversion based on real data is a typical nonlinear problem, which means most of their objective functions are multi-minimum. It makes them formidable to be solved using commonly used methods such as general-linearization and quasi-linearization inversion because of local convergence. Global nonlinear search methods which do not rely heavily on the initial model seem more promising, but the amount of computation required for real data process is unacceptable. In order to solve those problems mentioned above, this paper addresses a kind of global nonlinear inversion method which brings Quantum Monte Carlo (QMC) method into geophysical inverse problems. QMC has been used as an effective numerical method to study quantum many-body system which is often governed by Schrödinger equation. This method can be categorized into zero temperature method and finite temperature method. This paper is subdivided into four parts. In the first one, we briefly review the theory of QMC method and find out the connections with geophysical nonlinear inversion, and then give the flow chart of the algorithm. In the second part, we apply four QMC inverse methods in 1D wave equation impedance inversion and generally compare their results with convergence rate and accuracy. The feasibility, stability, and anti-noise capacity of the algorithms are also discussed within this chapter. Numerical results demonstrate that it is possible to solve geophysical nonlinear inversion and other nonlinear optimization problems by means of QMC method. They are also showing that Green’s function Monte Carlo (GFMC) and diffusion Monte Carlo (DMC) are more applicable than Path Integral Monte Carlo (PIMC) and Variational Monte Carlo (VMC) in real data. The third part provides the parallel version of serial QMC algorithms which are applied in a 2D acoustic velocity inversion and real seismic data processing and further discusses these algorithms’ globality and anti-noise capacity. The inverted results show the robustness of these algorithms which make them feasible to be used in 2D inversion and real data processing. The parallel inversion algorithms in this chapter are also applicable in other optimization. Finally, some useful conclusions are obtained in the last section. The analysis and comparison of the results indicate that it is successful to bring QMC into geophysical inversion. QMC is a kind of nonlinear inversion method which guarantees stability, efficiency and anti-noise. The most appealing property is that it does not rely heavily on the initial model and can be suited to nonlinear and multi-minimum geophysical inverse problems. This method can also be used in other filed regarding nonlinear optimization.

Crack Tip Field and J-Integral with Strain Gradient Effect

The mode I plane strain crack tip field with strain gradient effects is presented in this paper based on a simplified strain gradient theory within the framework proposed by Acharya and Bassani. The theory retains the essential structure of the incremental version of the conventional J_2 deformation theory No higher-order stress is introduced and no extra boundary value conditions beyond the conventional ones are required. The strain gradient effects are considered in the constitutive relation only through the instantaneous tangent modulus. The strain gradient measures are included into the tangent modulus as internal parameters. Therefore the boundary value problem is the same as that in the conventional theory Two typical crack Problems are studied: (a) the crack tip field under the small scale yielding condition induced by a linear elastic mode-I K-field and (b) the complete field for a compact tension specimen. The calculated results clearly show that the stress level near the crack tip with strain gradient effects is considerable higher than that in the classical theory The singularity of the strain field near the crack tip is nearly equal to the square-root singularity and the singularity of the stress field is slightly greater than it. Consequently, the J-integral is no longer path independent and increases monotonically as the radius of the calculated circular contour decreases.

Complex potentials and singular integral equation for curve crack problem in antiplane elasticity

Four types of the fundamental complex potential in antiplane elasticity are introduced: (a) a point dislocation, (b) a concentrated force, (c) a dislocation doublet and (d) a concentrated force doublet. It is proven that if the axis of the concentrated force doublet is perpendicular to the direction of the dislocation doublet, the relevant complex potentials are equivalent. Using the obtained complex potentials, a singular integral equation for the curve crack problem is introduced. Some particular features of the obtained singular integral equation are discussed, and numerical solutions and examples are given.

Improved method makes a soft landing of well path

Research and field experience have shown that well-path control is important in many cases, not only to reach the desired coordinates, but also to arrive at the well completion target from the preferred trajectory.

Thermal-mechanical interface crack behaviour of a surface mount solder joint

The effect of thermal-mechanical loading on a surface mount assembly with interface cracks between the solder and the resistor and between the solder and the printed circuit board (PCB) was studied using a non-linear thermal finite element analysis. The thermal effect was taken as cooling from the solder eutectic temperature to room temperature. Mechanical loading at the ends of the PCB was also applied. The results showed that cooling had the effect of causing large residual shear displacement at the region near the interface cracks. The mechanical loading caused additional crack opening displacements. The analysis on the values of J-integral for the interface cracks showed that J-integral was approximately path independent, and that the effect of crack at the solder/PCB interface is much more serious than that between the component and solder.

Semi-weight function method on computation of stress intensity factors in dissimilar materials

Semi-weight function method is developed to solve the plane problem of two bonded dissimilar materials containing a crack along the bond. From equilibrium equation, stress and strain relationship, conditions of continuity across interface and free crack surface, the stress and displacement fields were obtained. The eigenvalue of these fields is lambda. Semi-weight functions were obtained as virtual displacement and stress fields with eigenvalue-lambda. Integral expression of fracture parameters, K-I and K-II, were obtained from reciprocal work theorem with semi-weight functions and approximate displacement and stress values on any integral path around crack tip. The calculation results of applications show that the semi-weight function method is a simple, convenient and high precision calculation method.

A geometry model for tortuosity of flow path in porous media

A simple geometry model for tortuosity of flow path in porous media is proposed based on the assumption that some particles in a porous medium are unrestrictedly overlapped and the others are not. The proposed model is expressed as a function of porosity and there is no empirical constant in this model. The model predictions are compared with those from available correlations obtained numerically and experimentally, both of which are in agreement with each other. The present model can also give the tortuosity with a good approximation near the percolation threshold. The validity of the present tortuosity model is thus verified.

Stress intensity factors calculation in anti-plane fracture problem by orthogonal integral extraction method based on femol

For an anti-plane problem, the differential operator is self-adjoint and the corresponding eigenfunctions belong to the Hilbert space. The orthogonal property between eigenfunctions (or between the derivatives of eigenfunctions) of anti-plane problem is exploited. We developed for the first time two sets of radius-independent orthogonal integrals for extraction of stress intensity factors (SIFs), so any order SIF can be extracted based on a certain known solution of displacement (an analytic result or a numerical result). Many numerical examples based on the finite element method of lines (FEMOL) show that the present method is very powerful and efficient.

On crack path stability in a layered material

Crack paths in an elastic layer on top of a substrate are considered. Crack growth is initiated from an edge crack in the layer. The plane of the initially straight crack forms an angle to the free surface. The load consists of a pair of forces applied at the crack mouth and parallel to the interface. Crack paths are calculated using a boundary element method. Crack growth is assumed to proceed along a path for which the mode II stress intensity factor vanishes. The inclination and the length of the initial crack are varied. The effect of two different substrates on the crack path evolution is demonstrated. A crack path initially leading perpendicularly to the interface is shown to be directionally unstable for a rigid substrate. Irrespective of its initial angle, the crack does not reach the interface, but reaches the free surface if the layer is infinitely long. At finite layer length the crack reaches the upper free surface if the initial crack inclination to the surface is small enough. For an inextendable flexible substrate, on the other hand, the crack reaches the interface if its initial inclination is large enough. For the flexible substrate an unstable path parallel with the sides of an infinitely long layer is identified. The results are compared with experimental results and discussed in view of characterisation of directionally unstable crack paths. The energy release rate for an inclined edge crack is determined analytically.

The mixed-type integral equations for transient elastodynamic plane crack problems

In the present paper, by use of the boundary integral equation method and the techniques of Green fundamental solution and singularity analysis, the dynamic infinite plane crack problem is investigated. For the first time, the problem is reduced to solving a system of mixed-typed integral equations in Laplace transform domain. The equations consist of ordinary boundary integral equations along the outer boundary and Cauchy singular integral equations along the crack line. The equations obtained are strictly proved to be equivalent with the dual integral equations obtained by Sih in the special case of dynamic Griffith crack problem. The mixed-type integral equations can be solved by combining the numerical method of singular integral equation with the ordinary boundary element method. Further use the numerical method for Laplace transform, several typical examples are calculated and their dynamic stress intensity factors are obtained. The results show that the method proposed is successful and can be used to solve more complicated problems.