Electronic structure and electric field gradient calculations of Al2SiO5 polymorphs

 The electronic structure of the three polymorphs of Al₂SiO₅, andalusite, sillimanite, and kyanite, is studied by linearized-augmented-plane-wave (LAPW) calculations using the WIEN code. Total energy calculations verify, in agreement with recent pseudopotential calculations, that andalusite is the most stable phase, followed by sillimanite and kyanite.We determine the electronic charge density distribution and find strong polarizations on all oxygen ions. We identify different polarizations due to Al or Si neighbors which depend on their respective distances to the oxygen atom. The chemical bonding is not purely ionic in nature but has important covalent contributions. Electric field gradients (EFGs) at all sites are calculated and agree well (within 10%) with available experimental data on Al. We identify the origin of the EFGs and demonstrate its relation to the nearest-neighbor coordination and the resulting anisotropy of the electronic charge distribution. Received: 22 March 2000 / Accepted: 3 August 2000     

Some numerical issues using element‐free Galerkin mesh‐less method for coupled hydro‐mechanical problems

A new formulation of the element‐free Galerkin (EFG) method is developed for solving coupled hydro‐mechanical problems. The numerical approach is based on solving the two governing partial differential equations of equilibrium and continuity of pore water simultaneously. Spatial variables in the weak form, i.e. displacement increment and pore water pressure increment, are discretized using the same EFG shape functions. An incremental constrained Galerkin weak form is used to create the discrete system equations and a fully implicit scheme is used for discretization in the time domain. Implementation of essential boundary conditions is based on a penalty method. Numerical stability of the developed formulation is examined in order to achieve appropriate accuracy of the EFG solution for coupled hydro‐mechanical problems. Examples are studied and compared with closed‐form or finite element method solutions to demonstrate the validity of the developed model and its capabilities. The results indicate that the EFG method is capable of handling coupled problems in saturated porous media and can predict well both the soil deformation and variation of pore water pressure over time. Some guidelines are proposed to guarantee the accuracy of the EFG solution for coupled hydro‐mechanical problems. Copyright © 2008 John Wiley & Sons, Ltd.     

Analysis of fracture propagation in a rock mass surrounding a tunnel under high internal pressure by the element-free Galerkin method

Fractures developed around high pressurized gas or air storage tunnels can progressively extend to the ground surface, eventually leading to an uplift failure. A tool reasonably reproducing the failure patterns is necessary for stability assessment. In this study, a numerical method based on the element-free Galerkin (EFG) method with a cohesive crack model is developed to simulate fracture propagation patterns in the rock mass around a tunnel under high internal pressure. A series of physical model tests was also conducted to validate the reliability of the developed method. A qualitative agreement between physical model tests and numerical results can be obtained. The in situ stress ratio, k, has a strong influence on both the position of crack initiation and the propagation direction. The numerical analyses were extended to full-scale problems. Numerical tests were performed to investigate the prime influencing factors on the failure patterns of a high pressurized gas circular tunnel with varying parameters. The results suggest that initial in situ stress conditions with a high k (larger than 1) is favorable for construction of pressurized gas or air storage tunnels.     

A coupled hydro-mechanical analysis for prediction of hydraulic fracture propagation in saturated porous media using EFG mesh-less method

The details of the Element Free Galerkin (EFG) method are presented with the method being applied to a study on hydraulic fracturing initiation and propagation process in a saturated porous medium using coupled hydro-mechanical numerical modelling. In this EFG method, interpolation (approximation) is based on nodes without using elements and hence an arbitrary discrete fracture path can be modelled.The numerical approach is based upon solving two governing partial differential equations of equilibrium and continuity of pore water simultaneously. Displacement increment and pore water pressure increment are discretized using the same EFG shape functions. An incremental constrained Galerkin weak form is used to create the discrete system of equations and a fully implicit scheme is used for discretization in the time domain. Implementation of essential boundary conditions is based on the penalty method. In order to model discrete fractures, the so-called diffraction method is used.Examples are presented and the results are compared to some closed-form solutions and FEM approximations in order to demonstrate the validity of the developed model and its capabilities. The model is able to take the anisotropy and inhomogeneity of the material into account. The applicability of the model is examined by simulating hydraulic fracture initiation and propagation process from a borehole by injection of fluid. The maximum tensile strength criterion and Mohr–Coulomb shear criterion are used for modelling tensile and shear fracture, respectively. The model successfully simulates the leak-off of fluid from the fracture into the surrounding material. The results indicate the importance of pore fluid pressure in the initiation and propagation pattern of fracture in saturated soils.     

非均匀剪切流场中液晶聚合物微观结构的无网格模拟

基于宏观流场控制方程与微观分子取向扩散方程耦合的微-宏观双尺度模型,率先采用无网格方法对液晶聚合物在非均匀剪切流场中的微观结构进行了模拟研究.无网格方法精度高、稳定性好的特性保证了模拟结果的可靠性.研究了Deborah数对平板Poiseuille流中液晶聚合物微观结构的影响,预测出非均匀剪切流场中液晶聚合物的一种单一结构和五种复合结构.指出在复合结构的过渡区,分子运动具有不稳定性,可能产生瑕疵.     

A fully coupled element‐free Galerkin model for hydro‐mechanical analysis of advancement of fluid‐driven fractures in porous media

Hydraulic fracturing (HF) of underground formations has widely been used in different fields of engineering. Despite the technological advances in techniques of in situ HF, the industry uses semi‐analytical tools to design HF treatment. This is due to the complex interaction among various mechanisms involved in this process, so that for thorough simulations of HF operations a fully coupled numerical model is required. In this study, using element‐free Galerkin (EFG) mesh‐less method, a new formulation for numerical modeling of hydraulic fracture propagation in porous media is developed. This numerical approach, which is based on the simultaneous solution of equilibrium and continuity equations, considers the hydro‐mechanical coupling between the crack and its surrounding porous medium. Therefore, the developed EFG model is capable of simulating fluid leak‐off and fluid lag phenomena. To create the discrete equation system, the Galerkin technique is applied, and the essential boundary conditions are imposed via penalty method. Then, the resultant constrained integral equations are discretized in space using EFG shape functions. For temporal discretization, a fully implicit scheme is employed. The final set of algebraic equations that forms a non‐linear equation system is solved using the direct iterative procedure. Modeling of cracks is performed on the basis of linear elastic fracture mechanics, and for this purpose, the so‐called diffraction method is employed. For verification of the model, a number of problems are solved. According to the obtained results, the developed EFG computer program can successfully be applied for simulating the complex process of hydraulic fracture propagation in porous media. Copyright © 2016 John Wiley & Sons, Ltd.