Orientation-based Continuum Damage Models for Rocks

A general formulation of the Helmholtz free energy used in thermodynamics of damage process of rocks is derived within a multi-scale framework. Such a physically-based thermodynamic state potential has a hybrid, discrete/continuum, nature in the sense tha

Stochastic Structural Model of Rock and Soil Aggregates by Continuum-Based Discrete Element Method

This paper first presents a stochastic structural model to describe the random geometrical features of rock and soil aggregates. The stochastic structural model uses mixture ratio, rock size and rock shape to construct the microstructures of aggregates,and introduces two types of structural elements (block element and jointed element) and three types of material elements (rock element, soil element, and weaker jointed element)for this microstructure. Then, continuum-based discrete element method is used to study the deformation and failure mechanism of rock and soil aggregate through a series of loading tests. It is found that the stress-strain curve of rock and soil aggregates is nonlinear, and the failure is usually initialized from weaker jointed elements. Finally, some factors such as mixture ratio, rock size and rock shape are studied in detail. The numerical results are in good agreement with in situ test. Therefore, current model is effective for simulating the mechanical behaviors of rock and soil aggregates.

A Constrained Particle Dynamics for Continuum-Particle Hybrid Method in Micro- and Nano-Fluidics

A hybrid method of continuum and particle dynamics is developed for micro- and nano-fluidics, where fluids are described by a molecular dynamics (MD) in one domain and by the Navier-Stokes (NS) equations in another domain. In order to ensure the continuity of momentum flux, the continuum and molecular dynamics in the overlap domain are coupled through a constrained particle dynamics. The constrained particle dynamics is constructed with a virtual damping force and a virtual added mass force. The sudden-start Couette flows with either non-slip or slip boundary condition are used to test the hybrid method. It is shown that the results obtained are quantitatively in agreement with the analytical solutions under the non-slip boundary conditions and the full MD simulations under the slip boundary conditions.

Trans-Scale Mechanics: Looking For The Missing Links Between Continuum And Micro/Nanoscopic Reality

Problems involving coupled multiple space and time scales offer a real challenge for conventional frameworks of either particle or continuum mechanics. In this paper, four cases studies (shear band formation in bulk metallic glasses, spallation resulting from stress wave, interaction between a probe tip and sample, the simulation of nanoindentation with molecular statistical thermodynamics) are provided to illustrate the three levels of trans-scale problems (problems due to various physical mechanisms at macro-level, problems due to micro-structural evolution at macro/micro-level, problems due to the coupling of atoms/molecules and a finite size body at micro/nano-level) and their formulations. Accordingly, non-equilibrium statistical mechanics, coupled trans-scale equations and simultaneous solutions, and trans-scale algorithms based on atomic/molecular interaction are suggested as the three possible modes of trans-scale mechanics.

A dynamic coupling model for hybrid atomistic-continuum computations

A dynamic coupling model is developed for a hybrid atomistic-continuum computation in micro- and nano-fluidics. In the hybrid atomistic-continuum computation, a molecular dynamics (MD) simulation is utilized in one region where the continuum assumption breaks down and the Navier-Stokes (NS) equations are used in another region where the continuum assumption holds. In the overlapping part of these two regions, a constrained particle dynamics is needed to couple the MD simulation and the NS equations. The currently existing coupling models for the constrained particle dynamics have a coupling parameter, which has to be empirically determined. In the present work, a novel dynamic coupling model is introduced where the coupling parameter can be calculated as the computation progresses rather than inputing a priori. The dynamic coupling model is based on the momentum constraint and exhibits a correct relaxation rate. The results from the hybrid simulation on the Couette flow and the Stokes flow are in good agreement with the data from the full MD simulation and the solutions of the NS equations, respectively. (c) 2007 Elsevier Ltd. All rights reserved.

An Atomistic-Continuum Hybrid Simulation Of Fluid Flows Over Superhydrophobic Surfaces

Recent experiments have found that slip length could be as large as on the order of 1 mu m for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper, an atomistic-continuum hybrid approach is developed to simulate the Couette flows over superhydrophobic surfaces, in which a molecular dynamics simulation is used in a small region near the superhydrophobic surface where the continuum assumption is not valid and the Navier-Stokes equations are used in a large region for bulk flows where the continuum assumption does hold. These two descriptions are coupled using the dynamic coupling model in the overlap region to ensure momentum continuity. The hybrid simulation predicts a superhydrophobic state with large slip lengths, which cannot be obtained by molecular dynamics simulation alone.

An atomistic-continuum hybrid simulation of fluid flows over superhydrophobic surfaces

Recent experiments have found that slip length could be as large as on the order of 1 mu m for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper an atomistic-continuum hybrid approach is developed to simulate the Couette flows over superhydrophobic surfaces in which a molecular dynamics simulation is used in a small region near the superhydrophobic surface where the continuum assumption is not valid and the Navier-Stokes equations are used in a large region for bulk flows where the continuum assumption does hold. These two descriptions are coupled using the dynamic coupling model in the overlap region to ensure momentum continuity. The hybrid simulation predicts a superhydrophobic state with large slip lengths which cannot be obtained by molecular dynamics simulation alone.

A single amino acid defines cross-species reactivity of tree shrew (Tupaia belangeri) CD1d to human invariant natural killer T (iNKT) cells

P>The non-classical major histocompatibility complex (MHC) class I molecule CD1d presents lipid antigens to invariant natural killer T (iNKT) cells, which are an important part of the innate immune system. CD1d/iNKT systems are highly conserved in evoluti

Linewidth of the infrared absorption spectra due to bound-to-continuum transition in GaAs/AlxGa1-xAs multiple quantum well structures

We have observed an extremely narrow absorption spectrum due to bound-to-continuum transition in GaAs/AlxGa1-xAs multiple quantum wells (MQWs). Its linewidth is only about one tenth of the values reported previously. Our calculation indicates that the broadening of the excited state in the continuum has little contribution to the absorption linewidth. We have grown a sample whose MQW region contains two kinds of wells with a minor thickness inhomogeneity. Its resultant absorption linewidth is six times as large as that of homogeneous well sample, which is in good agreement with our theoretical analysis. Thus we can suggest that the wider absorption spectra reported by many authors may be due to the well width inhomogeneity. (C) 1998 American Institute of Physics. [S0003-6951(98)03430-5]

Effects of metal catalysts on CO2 gasification reactivity of biomass char

The effects of five metal catalysts (K, Na, Ca, Mg, and Fe) on CO2 gasification reactivity of fir char were studied using thermal gravimetric analysis. The degree of carbonization, crystal structure and morphology of char samples was characterized by X-ray diffractometry (XRD) and scanning electron microscopy (SEM). The CO2 gasification reactivity of fir char was improved through the addition of metal catalysts, in the order K>Na>Ca>Fe>Mg. XRD analysis indicated that Na and Ca improved the formation of crystal structure, and that Mg enhanced the degree of carbon structure ordering. SEM analysis showed that spotted activation centers were distributed on the surface of char samples impregnated with catalysts. Moreover, a loose flake structure was observed on the surface of both K-char and Na-char. Finally, the kinetic parameters of CO2 gasification of char samples were calculated mathematically.

Continuum structures at the second dissociation limit of hydrogen molecules

We describe near-threshold high-resolution spectra and continuum resonance dynamical behaviour of all three stable hydrogen isotopic variants, and finally obtain improved values for the dissociation energies of hydrogen molecule and its ion. The second dissociation limit is determined by analysing the onset of the vibrational continuum.

CONTINUUM-THEORIES OF OPTICAL PHONONS AND POLARITONS IN SUPERLATTICES - A BRIEF CRITIQUE - COMMENT

The so-called hydrodynamic (HD) model on optical-phonon modes in superlattices is critically examined. Contrary to the HD model, a comparison between TM polaritons and the Fuchs-Kliewer-type interface modes has shown that the Fuchs-Kliewer interface modes do possess Frohlich potentials.