Multiscale modeling of nanoindentation in copper thin films via the concurrent coupling of the meshless Hermite-Cloud method with molecular dynamics

This paper investigates the 2D nanoindentation of a copper thin film using a concurrent multiscale method. The method uses molecular dynamics (MD) simulation in the atomistic region, the strong-form meshless Hermite-Cloud method in the continuum region and a handshaking algorithm to concurrently couple them. A fully atomistic simulation is also carried out to validate the multiscale method. The results, namely the load versus indentation depth graph obtained from the multiscale method shows only slight quantitative variation from that of the full atomistic model. More importantly, the graphs from both simulations show a similar trend thus validating the 2D multiscale method. The displacement profile without discontinuities further supports the efficiency of the multiscale method in ensuring smooth exchange of information between the atomistic and continuum domains. The material properties extracted from the simulation include the force/unit length values obtained by dividing the maximum load on the indenter by its contact perimeter, instead of the hardness value obtained in 3D simulations. By restricting the atomic scale detail to the critical regions beneath the indenter, the multiscale method effectively saves computational resources to more than one order (close to 13 times less for this problem), thus making it feasible to simulate problems of larger dimensions that are not amenable to complete atomistic simulations.     

A hierarchical fracture model for the iterative multiscale finite volume method

An iterative multiscale finite volume (i-MSFV) method is devised for the simulation of multiphase flow in fractured porous media in the context of a hierarchical fracture modeling framework. Motivated by the small pressure change inside highly conductive fractures, the fully coupled system is split into smaller systems, which are then sequentially solved. This splitting technique results in only one additional degree of freedom for each connected fracture network appearing in the matrix system. It can be interpreted as an agglomeration of highly connected cells; similar as in algebraic multigrid methods. For the solution of the resulting algebraic system, an i-MSFV method is introduced. In addition to the local basis and correction functions, which were previously developed in this framework, local fracture functions are introduced to accurately capture the fractures at the coarse scale. In this multiscale approach there exists one fracture function per network and local domain, and in the coarse scale problem there appears only one additional degree of freedom per connected fracture network. Numerical results are presented for validation and verification of this new iterative multiscale approach for fractured porous media, and to investigate its computational efficiency. Finally, it is demonstrated that the new method is an effective multiscale approach for simulations of realistic multiphase flows in fractured heterogeneous porous media.     

A computational strategy for multiscale systems with applications to Lorenz 96 model

Numerical schemes for systems with multiple spatio-temporal scales are investigated. The multiscale schemes use asymptotic results for this type of systems which guarantee the existence of an effective dynamics for some suitably defined modes varying slowly on the largest scales. The multiscale schemes are analyzed in general, then illustrated on a specific example of a moderately large deterministic system displaying chaotic behavior due to Lorenz. Issues like consistency, accuracy, and efficiency are discussed in detail. The role of possible hidden slow variables as well as additional effects arising on the diffusive time-scale are also investigated. As a byproduct we obtain a rather complete characterization of the effective dynamics in Lorenz model.     

Hierarchical modeling of diffusive transport through nanochannels by coupling molecular dynamics with finite element method

We present a successful hierarchical modeling approach which accounts for interface effects on diffusivity, ignored in classical continuum theories. A molecular dynamics derived diffusivity scaling scheme is incorporated into a finite element method to model transport through a nanochannel. In a 5 nm nanochannel, the approach predicts 2.2 times slower mass release than predicted by Fick’s law by comparing time spent to release 90% of mass. The scheme was validated by predicting experimental glucose diffusion through a nanofluidic membrane with a correlation coefficient of 0.999. Comparison with experiments through a nanofluidic membrane showed interface effects to be crucial. We show robustness of our discrete continuum model in addressing complex diffusion phenomena in biomedical and engineering applications by providing flexible hierarchical coupling of molecular scale effects and preserving computational finite element method speed.     

Numerical methods for multiscale transport equations and application to two-phase porous media flow

We discuss numerical methods for linear and nonlinear transport equations with multiscale velocity fields. These methods are themselves multiscaled in nature in the sense that they use macro and micro grids, multiscale test functions. We demonstrate the efficiency of these methods and apply them to two-phase flow in heterogeneous porous media.     

Modelling transient heat conduction in solids at multiple length and time scales: A coupled non-equilibrium molecular dynamics/continuum approach

A method for controlling the thermal boundary conditions of non-equilibrium molecular dynamics simulations is presented. The method is simple to implement into a conventional molecular dynamics code and independent of the atomistic model employed. It works by regulating the temperature in a thermostatted boundary region by feedback control to achieve the desired temperature at the edge of an inner region where the true atomistic dynamics are retained. This is necessary to avoid intrinsic boundary effects in non-equilibrium molecular dynamics simulations. Three thermostats are investigated: the global deterministic Nosé–Hoover thermostat and two local stochastic thermostats, Langevin and stadium damping. The latter thermostat is introduced to avoid the adverse reflection of phonons that occurs at an abrupt interface. The method is then extended to allow atomistic/continuum models to be thermally coupled concurrently for the analysis of large steady state and transient heat conduction problems. The effectiveness of the algorithm is demonstrated for the example of heat flow down a three-dimensional atomistic rod of uniform cross-section subjected to a variety of boundary conditions.     

Multiscale modeling of the effect of carbon nanotube orientation on the shear deformation properties of reinforced polymer-based composites

A combination of molecular dynamics (MD), continuum elasticity and FEM is used to predict the effect of CNT orientation on the shear modulus of SWCNT-polymer nanocomposites. We first develop a transverse-isotropic elastic model of SWCNTs based on the continuum elasticity and MD to compute the transverse-isotropic elastic constants of SWCNTs. These constants are then used in an FEM-based simulation to investigate the effect of SWCNT alignment on the shear modulus of nanocomposites. Furthermore, shear stress distributions along the nanotube axis and over its cross-sectional area are investigated to study the effect of CNT orientation on the shear load transfer.     

Molecular dynamics investigation of plastic deformation mechanism in bulk nanotwinned copper with embedded cracks

The plastic deformation of bulk nanotwinned copper with embedded cracks under tension has been explored by using molecular dynamics simulations. Simulation results show that the cracks mainly act as dislocation sources during the plastic deformation and occasionally as sinks at later stage. The dislocation pile-up, accumulation and transformation at twin boundaries (TBs) control the plastic hardening and softening deformations. The TB dislocation pile-up zone is estimated to be 5.6–8 nm, which agrees well with previous experimental and simulation results. Furthermore, it is found that the flow stress vs. dislocation density at the hardening stage follows the Taylor-type relationship.     

Molecular dynamics simulations of the penetration lengths: application within the fluctuation theory for diffusion coefficients

Mutual diffusion in condensed phases is a theoretically and practically important subject of active research. One of the most rigorous and theoretically advanced approaches to the problem is a recently developed approach based on the concept of penetration lengths (Physica A 320 (2003) 211; Physica A 322 (2004) 151). In the current study, a fast molecular dynamics scheme has been developed to determine the values of the penetration lengths in Lennard–Jones binary systems. Results deduced from computations provide a new insight into the concept of penetration lengths. It is shown for four different binary liquid mixtures of non-polar components that computed penetration lengths, for various temperatures and compositions, are consistent with those deduced from experiments in the framework of the formalism of the fluctuation theory. Moreover, the mutual diffusion coefficients obtained from a coupled fluctuation theory and molecular dynamics scheme exhibit consistent trends and average deviations from experimental data around 10–20%.     

Analytical and numerical study of coupled atomistic-continuum methods for fluids

The stability and convergence rate of coupled atomistic-continuum methods are studied analytically and numerically. These methods couple a continuum model with molecular dynamics through the exchange of boundary conditions in the continuum-particle overlapping region. Different coupling schemes, including velocity–velocity, flux–velocity, velocity–flux and flux–flux, are studied. It is found that the velocity–velocity and flux–velocity schemes are stable. The flux–flux scheme is weakly unstable. The stability of the velocity–flux scheme depends on the parameter T_c which is the length of the time interval between successive exchange of boundary conditions. It is stable when T_c is small and unstable when T_c is large. For steady-state problems, the flux–velocity scheme converges faster than the other coupling schemes.     

Nonequilibrium molecular dynamics simulation of coupling between nanoparticles and base-fluid in a nanofluid

The intent of this study is to examine nonequilibrium heat transfer in a copper-argon nanofluid by molecular dynamics simulation. Two different methods, the physical definition method and the curve fitting method, are introduced to calculate the coupling factor between nanoparticles and base fluid. The results show that the coupling factors obtained by these two methods are consistent. The coupling factor is proportional to the volume fraction of the nanoparticle and inversely proportional to nanoparticle diameter. In the temperature range of 90-200 K, the coupling factor is not affected by temperature. The nanoparticle aggregation results in a decrease of the coupling factor.     

A multiscale approach to the analysis of magnetic grid shields and its validation

This paper illustrates the application of the multiple scale expansion theory to the analysis of heterogeneous thin structures employed for the magnetic field shielding and, in particular, the attention is focused on grid shields. These structures are conveniently employed in the mitigation of magnetic fields when the thermal dissipation is a severe restriction. The problem modelling is faced by applying the thin-shell approximation to the Maxwell equations, introducing appropriate interface conditions between the shield surfaces. Starting from this formulation, a homogenisation technique, based on the multiple scale expansion theory, is developed in order to replace the heterogeneous structure with an equivalent homogenous one. The proposed method enables an efficient analysis of magnetic and pure conductive heterogeneous shields with a significant decrease of the computational burden. The results are validated by comparison with a standard modelling approach, when possible, and with experiments developed on specific laboratory set-ups for frequencies up to 2 kHz.     

Multiscale modeling of graphene- and nanotube-based reinforced polymer nanocomposites

A combination of molecular dynamics, molecular structural mechanics, and finite element method is employed to compute the elastic constants of a polymeric nanocomposite embedded with graphene sheets, and carbon nanotubes. The model is first applied to study the effect of inclusion of graphene sheets on the Young modulus of the composite. To explore the significance of the nanofiller geometry, the elastic constants of nanotube-based and graphene-based polymer composites are computed under identical conditions. The reinforcement role of these nanofillers is also investigated in transverse directions. Moreover, the dependence of the nanocomposite?s axial Young modulus on the presence of ripples on the surface of the embedded graphene sheets, due to thermal fluctuations, is examined via MD simulations. Finally, we have also studied the effect of sliding motion of graphene layers on the elastic constants of the nanocomposite.     

Modified DFA and DCCA approach for quantifying the multiscale correlation structure of financial markets

We use multiscale detrended fluctuation analysis (MSDFA) and multiscale detrended cross-correlation analysis (MSDCCA) to investigate auto-correlation (AC) and cross-correlation (CC) in the US and Chinese stock markets during 1997–2012. The results show that US and Chinese stock indices differ in terms of their multiscale AC structures. Stock indices in the same region also differ with regard to their multiscale AC structures. We analyze AC and CC behaviors among indices for the same region to determine similarity among six stock indices and divide them into four groups accordingly. We choose S&P500, NQCI, HSI, and the Shanghai Composite Index as representative samples for simplicity. MSDFA and MSDCCA results and average MSDFA spectra for local scaling exponents (LSEs) for individual series are presented. We find that the MSDCCA spectrum for LSE CC between two time series generally tends to be greater than the average MSDFA LSE spectrum for individual series. We obtain detailed multiscale structures and relations for CC between the four representatives. MSDFA and MSDCCA with secant rolling windows of different sizes are then applied to reanalyze the AC and CC. Vertical and horizontal comparisons of different window sizes are made. The MSDFA and MSDCCA results for the original window size are confirmed and some new interesting characteristics and conclusions regarding multiscale correlation structures are obtained.     

Approximate linear response for slow variables of dynamics with explicit time scale separation

Many real-world numerical models are notorious for the time scale separation of different subsets of variables and the inclusion of random processes. The existing algorithms of linear response to external forcing are vulnerable to the time scale separation due to increased response errors at fast scales. Here we develop the approximate linear response algorithm for slow variables in a two-scale dynamical system with explicit separation of slow and fast variables, which has improved numerical stability and reduced computational expense.     

A moving interface method for dynamic kinetic–fluid coupling

This paper is a continuation of earlier work [P. Degond, S. Jin, L. Mieussens, A smooth transition between kinetic and hydrodynamic equations, Journal of Computational Physics 209 (2005) 665–694] in which we presented an automatic domain decomposition method for the solution of gas dynamics problems which require a localized resolution of the kinetic scale. The basic idea is to couple the macroscopic hydrodynamics model and the microscopic kinetic model through a buffer zone in which both equations are solved. Discontinuities or sharp gradients of the solution are responsible for locally strong departures to local equilibrium which require the resolution of the kinetic model. The buffer zone is drawn around the kinetic region by introducing a cut-off function, which takes values between zero and one and which is identically zero in the fluid zone and one in the kinetic zone. In the present paper, we specifically consider the possibility of moving the kinetic region or creating new kinetic regions, by evolving the cut-off function with respect to time. We present algorithms which perform this task by taking into account indicators which characterize the non-equilibrium state of the gas. The method is shown to be highly flexible as it relies on the time evolution of the buffer cut-off function rather than on the geometric definition of a moving interface which requires remeshing, by contrast to many previous methods. Numerical examples are presented which validate the method and demonstrate its performances.     

Determination of length scale parameters of strain gradient continuum theory for crystalline solids using a computational quantum mechanical model based on density functional theory

Although the classical continuum theory is advantageous in finding solutions to a wide range of engineering problems, it cannot describe some phenomena such as dispersion of acoustic waves, effects of surfaces and interfaces on the mechanical behavior of small-scale structures, and microstructure contribution in special materials. Owing to this fact, several enhanced continuum theories have evolved in the literature. However, the difficulty in determination of the length scale parameters that appear in the governing equations of such theories hampers their widespread use in practice. To date, except for a very limited number of materials, there is no known experimental procedure for the identification of these parameters. In this research, the internal length scales for an augmented continuum theory, i.e., Mindlin's strain gradient theory, have been theoretically determined for some crystalline materials with cubic structure that are of engineering interest, using ab initio DFT. According to the values obtained for these parameters, it can be perceived that the strain gradient theory is a valuable tool for capturing the size effects at even the smallest scales comparable to the dimensions of a unit cell of a crystal lattice.     

Modal decomposition method for modeling the interaction of Lamb waves with cracks

The interaction of the low-order antisymmetric (a0) and symmetric (s0) Lamb waves with vertical cracks in aluminum plates is studied. Two types of slots are considered: (a) internal crack symmetrical with respect to the middle plane of the plate and (b) opening crack. The modal decomposition method is used to predict the reflection and transmission coefficients and also the through-thickness displacement fields on both sides of slots of various heights. The model assumes strip plates and cracks, thus considering two-dimensional plane strain conditions. However, mode conversion (a0 into s0 and vice versa) that occurs for single opening cracks is considered. The energy balance is always calculated from the reflection and transmission coefficients, in order to check the validity of the results. These coefficients together with the through-thickness displacement fields are also compared to those predicted using a finite element code widely used in the past for modeling Lamb mode diffraction problems. Experiments are also made for measuring the reflection and transmission coefficients for incident a0 or s0 lamb modes on opening cracks, and compared to the numerical predictions.     

A molecular dynamics study of uranyl hydration

Molecular dynamics calculations were carried out in order to investigate the hydration structure of uranyl in aqueous solution. The CF1 model of flexible water molecules is used. This model allows one to investigate a hydrolysis reaction for water molecules in the first uranyl hydration shell. Charge redistribution effects on hydrolysis products are also taken into account. We found five ligands in uranyl hydration shell, which is of bipyramidal pentacoordinated structure. The charge redistribution effects resulted in ligands of four water molecules and one hydroxyl, which was found closer to uranium than the other ligands.