S.M. Pradhan¹, K.S.Katti¹, D.R. Katti¹

CMES-Computer Modeling in Engineering & Sciences, Vol.98, No.2, pp. 181-201, 2014, DOI:10.3970/cmes.2014.098.181

Abstract Multiscale modeling of collagen fibril is carried out by incorporating the material properties of collagen obtained from steered molecular dynamics into the finite element model of collagen fibril with inclusion of crosslinks. The results indicate that the nonbonded interactions between collagen and mineral contribute to the significant enhancement of the elastic modulus of collagen fibril at all the crosslink densities in both the low strain and high strain regimes. The crosslinks are found to play an important role in the mechanical response of collagen fibril, the enhancement in elastic modulus ranging from 5-11% for various crosslink densities compared to the… More >

F. Maceri¹, M. Marino¹, G. Vairo¹

CMES-Computer Modeling in Engineering & Sciences, Vol.87, No.5, pp. 461-482, 2012, DOI:10.3970/cmes.2012.087.461

Abstract The mechanical behavior of biopolymer mo -le -cu -les is herein addressed and a novel predictive model for their elasto-damage response is proposed. Both entropic and energetic elastic mechanisms are accounted for, and coupled by consistent equilibrium conditions. Moreover, through non-smooth mechanics arguments, molecular damage is modeled accounting for failure due to both mechanical and non-mechanical damage sources. The model is applied to collagen molecules and an excellent agreement with available experimental tests and atomistic computations is shown. The proposed predictive theory can be usefully integrated in hierarchical models of biological structures towards a multiscale continuum approach. More >

Leonid V. Zhigilei¹, Avinash M. Dongare¹

CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.5, pp. 539-556, 2002, DOI:10.3970/cmes.2002.003.539

Abstract Computational modeling has a potential of making an important contribution to the advancement of laser-driven methods in nanotechnology. In this paper we discuss two computational schemes developed for simulation of laser coupling to organic materials and metals and present a multiscale model for laser ablation and cluster deposition of nanostructured materials. In the multiscale model the initial stage of laser ablation is reproduced by the classical molecular dynamics (MD) method. For organic materials, the breathing sphere model is used to simulate the primary laser excitations and the vibrational relaxation of excited molecules. For metals, the two temperature model coupled to… More >

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. Then we develop a new… More >

V.K. Tewary², D.T. Read²

CMES-Computer Modeling in Engineering & Sciences, Vol.6, No.4, pp. 359-372, 2004, DOI:10.3970/cmes.2004.006.359

Abstract An integrated Green's function and molecular dynamics technique is developed for multiscale modeling of a nanostructure in a semi-infinite crystal lattice. The equilibrium configuration of the atoms inside and around the nanostructure is calculated by using molecular dynamics that accounts for nonlinear interatomic forces. The molecular dynamics is coupled with the lattice statics Green's function for a large crystallite containing a million or more atoms. This gives a fully atomistic description of a nanostructure in a large crystallite that includes the effect of nonlinear forces. The lattice statics Green's function is then related to the anisotropic continuum Green's function that… More >

Nasr M. Ghoniem¹, Kyeongjae Cho²

CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.2, pp. 147-174, 2002, DOI:10.3970/cmes.2002.003.147

Abstract As a result of surging interest in finding fundamental descriptions for the strength and failure properties of materials, and the exciting prospects of designing materials from their atomic level, an international symposium on Multiscale Modeling was convened at ICES'2K in Los Angeles during August 23 - 25, 2000. In this symposium, 23 speakers with research interests spanning fields as diverse as traditional mechanics, physics, chemistry and materials science have given talks at this symposium. The topics of discussion were focused on sub-continuum modeling of the mechanics of materials, taking into account the atomic structure of solid materials. The main motivation… More >

A.Z. Lorbiecka¹, R.Vertnik², H.Gjerkeš¹, G. Manojlovič², B.Senčič², J. Cesar², B.Šarler^1,3

CMC-Computers, Materials & Continua, Vol.8, No.3, pp. 195-208, 2008, DOI:10.3970/cmc.2008.008.195

Abstract A numerical model is developed for the simulation of solidification grain structure formation (equiaxed to columnar and columnar to equiaxed transitions) during the continuous casting process of steel billets. The cellular automata microstructure model is combined with the macroscopic heat transfer model. The cellular automata method is based on the Nastac's definition of neighborhood, Gaussian nucleation rule, and KGT growth model. The heat transfer model is solved by the meshless technique by using local collocation with radial basis functions. The microscopic model parameters have been adjusted with respect to the experimental data for steel 51CrMoV4. Simulations have been carried out… More >

Trenton M. Ricks¹, Thomas E. Lacy, Jr.^1,2, Brett A. Bednarcyk³, Steven M.Arnold³, John W. Hutchins¹

CMC-Computers, Materials & Continua, Vol.40, No.2, pp. 99-130, 2014, DOI:10.3970/cmc.2014.040.099

Abstract A multiscale modeling methodology was developed for continuous fiber composites that incorporates a statistical distribution of fiber strengths into coupled multiscale micromechanics/ finite element (FE) analyses. A modified twoparameter Weibull cumulative distribution function, which accounts for the effect of fiber length on the probability of failure, was used to characterize the statistical distribution of fiber strengths. A parametric study using the NASA Micromechanics Analysis Code with the Generalized Method of Cells (MAC/GMC) was performed to assess the effect of variable fiber strengths on local composite failure within a repeating unit cell (RUC) and subsequent global failure. The NASA code FEAMAC… More >

E. J. Pineda¹, B. A. Bednarcyk¹, A. M. Waas², S. M. Arnold¹

CMC-Computers, Materials & Continua, Vol.35, No.2, pp. 119-154, 2013, DOI:10.3970/cmc.2013.035.119

Abstract A mesh objective crack band model was implemented within the generalized method of cells micromechanics theory. This model was linked to a macroscale finite element model to predict post-peak strain softening in composite materials. Although a mesh objective theory was implemented at the microscale, it does not preclude pathological mesh dependence at the macroscale. To ensure mesh objectivity at both scales, the energy density and the energy release rate must be preserved identically across the two scales. This requires a consistent characteristic length or localization limiter. The effects of scaling (or not scaling) the dimensions of the microscale repeating unit… More >

K. C. Liu¹, S. M. Arnold²

CMC-Computers, Materials & Continua, Vol.35, No.1, pp. 35-65, 2013, DOI:10.3970/cmc.2013.035.035

Abstract It is well known that failure of a material is a locally driven event. In the case of ceramic matrix composites (CMCs), significant variations in the microstructure of the composite exist and their significance on both deformation and life response need to be assessed. Examples of these variations include changes in the fiber tow shape, tow shifting/nesting and voids within and between tows. In the present work, the influence of many of these scale specific architectural features of woven ceramic composite are examined stochastically at both the macroscale (woven repeating unit cell (RUC)) and structural scale (idealized using multiple RUCs).… More >