The heterogeneous multiscale method as a framework for coupling the finite element method and molecular dynamics

Hierarchical two-scale methods are computationally very powerful as there is no direct coupling between the macro- and microscale. Such schemes develop first a microscale model under macroscopic constraints, then the macroscopic constitutive laws are found by averaging over the microscale. The heterogeneous multiscale method (HMM) is a general top-down approach for the design of multiscale algorithms. While this method is mainly used for concurrent coupling schemes in the literature, the proposed methodology also applies to a hierarchical coupling. This contribution discusses a hierarchical two-scale setting based on the heterogeneous multi-scale method for quasi-static problems: the macroscale is treated by continuum mechanics and the finite element method and the microscale is treated by statistical mechanics and molecular dynamics. Our investigation focuses on an optimised coupling of solvers on the macro- and microscale which yields a significant decrease in computational time with no associated loss in accuracy. In particular, the number of time steps used for the molecular dynamics simulation is adjusted at each iteration of the macroscopic solver. A numerical example demonstrates the performance of the model. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Variational Formulations for Viscous Flow

For physical systems, the dynamics of which is formulated within the framework of Lagrange formalism the dynamics is completely defined by only one function, namely the Lagrangian. As well-known the whole conservative Newtonian mechanics has been successfully embedded into this methodical concept. Different from this, in continuum theories many open questions remain up to date, especially when considering dissipative processes. The viscous flow of a fluid, given by the Navier-Stokes equations is a typical example for this. In this contribution a special approach for finding a Lagrangian for viscous flow is suggested and discussed. The equations of motion resulting from the respective Lagrangian are compared to the Navier-Stokes equations and differences are discussed. For a simple flow example their solution is compared to the one resulting from Navier-Stokes equations. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Hamel’s Formalism for Classical Field Theories

This paper introduces Hamel’s formalism for classical field theories with the goal of analyzing the dynamics of continuum mechanical systems with velocity constraints. The developed formalism is utilized to prove the existence and uniqueness of motions of an infinite-dimensional generalization of the Chaplygin sleigh, a canonical example of nonholonomic dynamics. The formalism is very flexible and, for mechanical field theories, includes the Eulerian and Lagrangian representations of continuum mechanics as special cases. It also provides a useful approach to analyzing symmetry reduction.

     

Variational formulations in continuum mechanics

Variational formulations of the governing equations are of great interest in continuum mechanics: on the one hand a deeper theoretical insight in the respective system is possible, on the other hand variational formulations give rise for the development of semi-analytical and numerical methods like Ritz' direct method, especially FEM. Despite these benefits, there are many problems in continuum mechanics for which a variational principle is not available. The reason for this is that in contrast to conservative Newtonian mechanics, where the Lagrangian is given as difference between kinetic and potential energy, no generally valid construction rule for the Lagrangian has been established in the past. In this paper a construction rule is developed, on the Galilei-invariance of the system, leading to a general scheme for Lagrangians the individual analytical form of which is determined by an inverse treatment of Noether's theorem. This procedure is demonstrated for an elastically deforming body. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Particle simulation of granular media and homogenisation towards continuum quantities

From a microscopic point of view, various natural and engineering materials consist of individual grains, whose motion strongly influence the macroscopic material behaviour. Exemplarily, one may look at the development of shear zones in natural granular materials, such as sand, occurring as a result of local grain dislocations and the transition of the granulate from a denser to a looser packing. The intuitive modelling approach for granular assemblies is consequently the consideration of each grain as a rigid particle. In a numerical framework, this leads to the Discrete Element Method (DEM), wherein the motion of each particle can be obtained solving Newton's equations for each particle. The present contribution discusses the basic fundaments of modelling granular material on the microscopic scale by use of the DEM. Special interest is taken to the constitutive choice of the governing particle-to-particle contact forces, as they have to account for plastic material behaviour as well as for assumptions concerning particle shape, size and distribution. As engineering problems are regularly described on the macroscale by means of continuum mechanics, a homogenisation strategy transfers the information from the microscale towards continuum quantities via volume averaging. Therefore, characteristic Representative Elementary Volumes (REV) are constructed by an ensemble of particles, where each particle can be chosen as the centre of a REV. (© 2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Duality Theory for Optimization Problems with Interval-Valued Objective Functions

A solution concept in optimization problems with interval-valued objective functions, which is essentially similar to the concept of nondominated solution in vector optimization problems, is introduced by imposing a partial ordering on the set of all closed intervals. The interval-valued Lagrangian function and interval-valued Lagrangian dual function are also proposed to formulate the dual problem of the interval-valued optimization problem. Under this setting, weak and strong duality theorems can be obtained.     

Variational and Geometric Structures of Discrete Dirac Mechanics

In this paper, we develop the theoretical foundations of discrete Dirac mechanics, that is, discrete mechanics of degenerate Lagrangian/Hamiltonian systems with constraints. We first construct discrete analogues of Tulczyjew’s triple and induced Dirac structures by considering the geometry of symplectic maps and their associated generating functions. We demonstrate that this framework provides a means of deriving discrete Lagrange–Dirac and nonholonomic Hamiltonian systems. In particular, this yields nonholonomic Lagrangian and Hamiltonian integrators. We also introduce discrete Lagrange–d’Alembert–Pontryagin and Hamilton–d’Alembert variational principles, which provide an alternative derivation of the same set of integration algorithms. The paper provides a unified treatment of discrete Lagrangian and Hamiltonian mechanics in the more general setting of discrete Dirac mechanics, as well as a generalization of symplectic and Poisson integrators to the broader category of Dirac integrators.     

A temperature-calibrated continuum model for vibrational analysis of the fullerene family using molecular dynamics simulations

In the present study, a model was proposed to determine the elastic properties of the family of fullerenes at different temperatures (between 300 and 2000 K) using a combination of molecular dynamics simulation and continuum shell theory. The fullerenes molecules examined here are eight spherical fullerenes, including C₆₀, C₈₀, C₁₈₀, C₂₄₀, C₂₆₀, C₃₂₀, C₅₀₀, and C₇₂₀. First, the breathing mode frequency and the radius of gyration of the molecules were obtained at different temperatures by molecular dynamics simulations using AIREBO potential. Then, these data were used in a continuum model to obtain the elastic coefficients of these closed clusters of carbon in terms of temperature changes. As another result of this paper is finding a nearly linear relationship between the changes in radius and breathing mode frequency of molecules versus temperature variations. Validation of the results was accomplished by comparing the results with the available laboratory as well as quantum mechanics results.     

Fractal materials, beams, and fracture mechanics

Continuing in the vein of a recently developed generalization of continuum thermomechanics, in this paper we extend fracture mechanics and beam mechanics to materials described by fractional integrals involving D, d and R. By introducing a product measure instead of a Riesz measure, so as to ensure that the mechanical approach to continuum mechanics is consistent with the energetic approach, specific forms of continuum-type equations are derived. On this basis we study the energy aspects of fracture and, as an example, a Timoshenko beam made of a fractal material; the local form of elastodynamic equations of that beam is derived. In particular, we review the crack driving force G stemming from the Griffith fracture criterion in fractal media, considering either dead-load or fixed-grip conditions and the effects of ensemble averaging over random fractal materials.     

On the geometric character of stress in continuum mechanics

This paper shows that the stress field in the classical theory of continuum mechanics may be taken to be a covector-valued differential two-form. The balance laws and other fundamental laws of continuum mechanics may be neatly rewritten in terms of this geometric stress. A geometrically attractive and covariant derivation of the balance laws from the principle of energy balance in terms of this stress is presented. Jerrold G. Marsden: Research partially supported by the California Institute of Technology and NSF-ITR Grant ACI-0204932.     

Relaxed Incremental Variational Formulation for Damage in Fiber-Reinforced Materials

An incremental variational formulation for damage at finite strains is proposed based on the classical continuum damage mechanics. Since loss of convexity is obtained at some critical deformations a relaxed incremental stress potential is constructed which convexifies the original non-convex problem. The resulting model can be interpreted as the homogenization of a micro-heterogeneous material bifurcated into a strongly and weakly damaged phase at the microscale. A one-dimensional relaxed formulation is derived and based thereon, a model for fiber-reinforced materials is given. Finally, some numerical examples illustrate the performance of the model. (© 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Covariant transformations of basis differential-difference schemes in a plane

Consistent difference approximations to differential operators in vector and tensor analysis are constructed in curvilinear coordinates in a plane by applying the basis operator method. They are obtained as a transformation of basis approximations in a Cartesian coordinate system. For the continuum mechanics equations in Lagrangian variables, this approach yields theoretically justified differential-difference schemes whose conservation laws correspond to the continuous case.     

Basis difference method for orthogonal systems on a surface

The basis operator method intended for constructing systems of difference approximations to differential operators in vector and tensor analysis is extended to orthogonal systems on a surface. A class of completely conservative differential-difference schemes for continuum mechanics in Lagrangian variables is constructed. Basis operators are constructed using the finite volume equation, consistency conditions for discrete operators of the first derivative, and consistent projection operators for grid functions. A system of differential-difference continuum mechanics equations on a surface is obtained, which implies all conservation laws typical of the continuum case, including additional ones. A stability estimate is derived for discrete equations of an incompressible viscous fluid.     

Some remarks on the dynamics of cell membranes

Motivated by the desire to model the entry of 1,25D into a cell by receptor mediated endocytosis, we have formulated the problem as the dynamics of a bilayer membrane. We have discussed setting the problem as a variational problem using the Helfrich modeling of the bilayer in terms of the free energy. Using a Lagrangian formulation we arrive at the Euler–Lagrange equations for the system. The model we have used depends on the amount of reagent in the neighborhood of the upper membrane. The problem thereby reduces to a moving boundary problem, which is dependent on a diffusion equation for a region changing with time. In order to solve this problem we seek the correct Neumann function for this altered. This is accomplished by deriving a Hadamard variational formula for the diffusion equation. We also offer an iterative procedure for solving this non-linear problem.