Xianqiao Wang¹, James D. Lee¹

CMES-Computer Modeling in Engineering & Sciences, Vol.62, No.2, pp. 150-170, 2010, DOI:10.3970/cmes.2010.062.150

Abstract The concurrent methods for coupling molecular dynamics with continuum thermodynamics offer a myriad of challenging problems, mostly related with energy transmission, wave reflection, and damage propagation at the interfaces between the continuum description and the discrete description. In this work, by virtue of the atomistic field theory (AFT), we present an analysis to reconcile the compatibility between atomic region and continuum region and to calculate the matching temperature field of a heat conduction problem in a concurrent atomistic/continuum system. First, formulation of AFT with finite temperature and its corresponding finite element implementation are briefly introduced. More >

D.P. Boso¹, M. Lefik²

CMES-Computer Modeling in Engineering & Sciences, Vol.55, No.3, pp. 319-338, 2010, DOI:10.3970/cmes.2010.055.319

Abstract In this paper we study numerically the mechanical behaviour of wire ropes, particularly the influence of the geometrical configuration on the overall stiffness of the cables. Modelling the behaviour of a cable is a difficult problem, given the complexity of the geometrical layout, contact phenomena occurring among wires and possible yielding of the material. For this reason we pursue a "hierarchical beam approach", to substitute recursively, at each cabling stage, the bundle of wires with an equivalent single strand, having the characteristics computed from the previous level. We consider the first two levels of the… More >

O. Allix¹, P. Kerfriden¹, P. Gosselet¹

CMES-Computer Modeling in Engineering & Sciences, Vol.55, No.3, pp. 271-292, 2010, DOI:10.3970/cmes.2010.055.271

Abstract We present numerical enhancements of a multiscale domain decomposition strategy based on a LaTIn solver and dedicated to the computation of the debounding in laminated composites. We show that the classical scale separation is irrelevant in the process zones, which results in a drop in the convergence rate of the strategy. We show that performing nonlinear subresolutions in the vicinity of the front of the crack at each prediction stage of the iterative solver permits to restore the effectiveness of the method. More >

O. U. Ojeda¹ and T. Çagınˇ ¹

CMC-Computers, Materials & Continua, Vol.16, No.2, pp. 127-174, 2010, DOI:10.3970/cmc.2010.016.127

Abstract The large discrepancy in length and time scales at which characteristic processes of energetic materials are of relevance pose a major challenge for current simulation techniques. We present a systematic study of crystalline energetic materials of different sensitivity and analyze their properties at different theoretical levels. Information like equilibrium structures, vibrational frequencies, conformational rearrangement and mechanical properties like stiffness and elastic properties can be calculated within the density functional theory (DFT) using different levels of approximations. Dynamical properties are obtained by computations using molecular dynamics at finite temperatures through the use of classical force fields. More >

Dongwoo Sohn¹, Jae Hyuk Lim², Young-Sam Cho³, Seyoung Im¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.10, No.2, pp. 53-54, 2009, DOI:10.3970/icces.2009.010.053

Abstract A novel multiscale finite element (FE) scheme is proposed for a simulation of crack propagation in the heterogeneous media including randomly distributed microstructures, such as voids, rigid fibers. A fine scale mesh is employed to capture the singularity of the crack tip and the effect of microstructures at the vicinity of crack tip. On the other hand, a region far from the crack tip is composed of coarse scale mesh, wherein the effect of the microstructures is averaged through the homogenization theory. An interface between the fine scale mesh and the coarse scale mesh is More >

Yoshitaka Shimada^∗,†, Taiji Adachi^∗,†,‡, Yasuhiro Inoue^∗,†, Masaki Hojo^∗

Molecular & Cellular Biomechanics, Vol.6, No.3, pp. 161-174, 2009, DOI:10.3970/mcb.2009.006.161

Abstract The actin filament, which is the most abundant component of the cytoskeleton, plays important roles in fundamental cellular activities such as shape determination, cell motility, and mechanosensing. In each activity, the actin filament dynamically changes its structure by polymerization, depolymerization, and severing. These phenomena occur on the scales ranging from the dynamics of actin molecules to filament structural changes with its deformation due to the various forces, for example, by the membrane and solvent. To better understand the actin filament dynamics, it is important to focus on these scales and develop its mathematical model. Thus,… More >

J. Ghanbari¹, R. Naghdabadi^1,2

CMC-Computers, Materials & Continua, Vol.10, No.1, pp. 41-64, 2009, DOI:10.3970/cmc.2009.010.041

Abstract Continuum-based modeling of nanostructures is an efficient and suitable method to study the behavior of these structures when the deformation can be considered homogeneous. This paper is concerned about multiscale nonlinear tensorial constitutive modeling of carbon nanostructures based on the interatomic potentials. The proposed constitutive model is a tensorial equation relating the second Piola-Kirchhoff stress tensor to Green-Lagrange strain tensor. For carbon nanotubes, some modifications are made on the planar representative volume element (RVE) to account for the curved atomic structure resulting a non-planar RVE. Using the proposed constitutive model, the elastic behavior of the More >

B. J. Henz¹, D. R. Shires²

The International Conference on Computational & Experimental Engineering and Sciences, Vol.7, No.1, pp. 13-18, 2008, DOI:10.3970/icces.2008.007.013

Abstract The capability to predict the residual stresses induced during the manufacturing process in composite components is necessary for the timely fielding of new combat systems. At the U.S. Army Research Laboratory we have developed a computational environment to model the resin flow, heat transfer, curing, and residual stresses in composite components manufactured with the resin transfer molding (RTM) process. This computational environment uses object-oriented programming methods to provide model coupling capabilities and access to high performance computing assets. In this paper we will provide details of the physical models, software, and the validation/verification procedure used More >

Shardool U. Chirputkar¹, Dong Qian²

CMES-Computer Modeling in Engineering & Sciences, Vol.24, No.2&3, pp. 185-202, 2008, DOI:10.3970/cmes.2008.024.185

Abstract A multiscale method based on the extended space-time finite element method is developed for the coupled atomistic/continuum simulation of nanoscale material systems. Existing single scale approach such as the finite element method has limited capability of representing the fine scale physics in both the spatial and temporal domains. This is a major disadvantage for directly incorporating FEM in coupled atomistic/continuum simulations as it results in errors such as spurious wave reflections at the atomistic/continuum interface. While numerous efforts have been devoted to eliminating the interfacial mismatch effects, less attention has been paid to developing fine More >

G. Fitzgerald¹, G. Goldbeck-Wood², P. Kung¹, M. Petersen¹, L. Subramanian¹, J. Wescott²

CMES-Computer Modeling in Engineering & Sciences, Vol.24, No.2&3, pp. 169-184, 2008, DOI:10.3970/cmes.2008.024.169

Abstract Molecular modeling has established itself as an important component of applied research in areas such as drug discovery, catalysis, and polymers. Algorithmic improvements to these methods coupled with the increasing speed of computational hardware are making it possible to perform predictive modeling on ever larger systems. Methods are now available that are capable of modeling hundreds of thousands of atoms, and the results can have a significant impact on real-world engineering problems. The article reviews some of the modeling methods currently in use; provides illustrative examples of applications to challenges in sensors, fuel cells, and More >