Molecular/Cluster Statistical Thermodynamics Methods To Simulate Quasi-Static Deformations At Finite Temperature

The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their "seamlessness" or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation. (C) 2008 Elsevier Ltd. All rights reserved.

Shallow Water Model On Cubed-Sphere By Multi-Moment Finite Volume Method

A global numerical model for shallow water flows on the cubed-sphere grid is proposed in this paper. The model is constructed by using the constrained interpolation profile/multi-moment finite volume method (CIP/MM FVM). Two kinds of moments, i.e. the point value (PV) and the volume-integrated average (VIA) are defined and independently updated in the present model by different numerical formulations. The Lax-Friedrichs upwind splitting is used to update the PV moment in terms of a derivative Riemann problem, and a finite volume formulation derived by integrating the governing equations over each mesh element is used to predict the VIA moment. The cubed-sphere grid is applied to get around the polar singularity and to obtain uniform grid spacing for a spherical geometry. Highly localized reconstruction in CIP/MM FVM is well suited for the cubed-sphere grid, especially in dealing with the discontinuity in the coordinates between different patches. The mass conservation is completely achieved over the whole globe. The numerical model has been verified by Williamson's standard test set for shallow water equation model on sphere. The results reveal that the present model is competitive to most existing ones. (C) 2008 Elsevier Inc. All rights reserved.

A Cip/Multi-Moment Finite Volume Method For Shallow Water Equations With Source Terms

A novel finite volume method has been presented to solve the shallow water equations. In addition to the volume-integrated average (VIA) for each mesh cell, the surface-integrated average (SIA) is also treated as the model variable and is independently predicted. The numerical reconstruction is conducted based on both the VIA and the SIA. Different approaches are used to update VIA and SIA separately. The SIA is updated by a semi-Lagrangian scheme in terms of the Riemann invariants of the shallow water equations, while the VIA is computed by a flux-based finite volume formulation and is thus exactly conserved. Numerical oscillation can be effectively avoided through the use of a non-oscillatory interpolation function. The numerical formulations for both SIA and VIA moments maintain exactly the balance between the fluxes and the source terms. 1D and 2D numerical formulations are validated with numerical experiments. Copyright (c) 2007 John Wiley & Sons, Ltd.

Threshold diversity and trans-scales sensitivity in a finite nonlinear evolution model of materials failure

We present a slice-sampling method and study the ensemble evolution of a large finite nonlinear system in order to model materials failure. There is a transitional region of failure probability. Its size effect is expressed by a slowly decaying scaling law. In a meso-macroscopic range (similar to 10(5)) in realistic failure, the diversity cannot be ignored. Sensitivity to mesoscopic details governs the phenomena. (C) 1997 Published by Elsevier Science B.V.

Saturated duration of rectangular pressure pulse applied to rectangular plates with finite-deflections

The inequities in health care and housing access experienced by low-income women in the United States are a continuing concern. This article addresses the interrelationships between housing and health as experienced by low-income clients so that health care practitioners can begin to build active and effective health-promoting partnerships with clients, their families, and their communities. A case study is presented that describes the actual experience of a woman living in a low-income housing development and its effect on her health and access to health care. The importance of the role of midwives in addressing the health care and advocacy needs of women in substandard housing is highlighted.

Finite element analysis on stresses field of normalized layer thickness within ceramic coating on aluminized steel

Multilayer ceramic coatings were fabricated on steel substrate using a combined technique of hot dipping aluminum(HDA) and plasma electrolytic oxidation(PEO). A triangle of normalized layer thickness was created for describing thickness ratios of HDA/PEO coatings. Then, the effect of thickness ratio on stresses field of HDA/PEO coatings subjected to uniform normal contact load was investigated by finite element method. Results show that the surface tensile stress is mainly affected by the thickness ratio of Al layer when the total thickness of coating is unchanged. With the increase of A] layer thickness, the surface tensile stress rises quickly. When Al2O3 layer thickness increases, surface tensile stress is diminished. 'Meanwhile, the maximum shear stress moves rapidly towards internal part of HDA/PEO coatings. Shear stress at the Al2O3/Al interface is minimal when Al2O3 layer and Al layer have the same thickness.

Computation of stress intensity factors by the sub-region mixed finite element method of lines

Based on the sub-region generalized variational principle, a sub-region mixed version of the newly-developed semi-analytical 'finite element method of lines' (FEMOL) is proposed in this paper for accurate and efficient computation of stress intensity factors (SIFs) of two-dimensional notches/cracks. The circular regions surrounding notch/crack tips are taken as the complementary energy region in which a number of leading terms of singular solutions for stresses are used, with the sought SIFs being among the unknown coefficients. The rest of the arbitrary domain is taken as the potential energy region in which FEMOL is applied to obtain approximate displacements. A mixed system of ordinary differential equations (ODEs) and algebraic equations is derived via the sub-region generalized variational principle. A singularity removal technique that eliminates the stress parameters from the mixed equation system eventually yields a standard FEMOL ODE system, the solution of which is no longer singular and is simply and efficiently obtained using a standard general-purpose ODE solver. A number of numerical examples, including bi-material notches/cracks in anti-plane and plane elasticity, are given to show the generally excellent performance of the proposed method.

Rigorous finite-time guarantees for optimization on continuous domains by simulated annealing

Simulated annealing is a popular method for approaching the solution of a global optimization problem. Existing results on its performance apply to discrete combinatorial optimization where the optimization variables can assume only a finite set of possible values. We introduce a new general formulation of simulated annealing which allows one to guarantee finite-time performance in the optimization of functions of continuous variables. The results hold universally for any optimization problem on a bounded domain and establish a connection between simulated annealing and up-to-date theory of convergence of Markov chain Monte Carlo methods on continuous domains. This work is inspired by the concept of finite-time learning with known accuracy and confidence developed in statistical learning theory.