Hostname: page-component-78c5997874-xbtfd Total loading time: 0 Render date: 2024-11-06T04:55:47.515Z Has data issue: false hasContentIssue false
  • English
  • Français

Multiscale modeling of organic-inorganic interface: From molecular dynamics simulation to finite element modeling

Published online by Cambridge University Press:  01 October 2012

Denvid Lau ,
Oral Büyüköztürk  and
Markus J. Buehler
Denvid Lau
Affiliation:
Department of Civil and Environmental Engineering, MIT, Cambridge, MA, United States.
Oral Büyüköztürk
Affiliation:
Department of Civil and Environmental Engineering, MIT, Cambridge, MA, United States.
Markus J. Buehler
Affiliation:
Department of Civil and Environmental Engineering, MIT, Cambridge, MA, United States.
Get access

Abstract

Bi-layer material systems are found in various engineering applications ranging from nanoscale components, such as thin films in circuit boards, to macroscale structures, such as adhesive bonding in aerospace and civil infrastructure. They are also found in many natural and biological materials such as nacre or bone. The structural integrity of a bi-layer system depends on properties of both the interface and the constitutive materials. In particular, interfacial delamination has been observed as a major integrity issue. Here we present a multiscale model, which can predict the macroscale structural behavior at the interface between organic and inorganic materials, based on a molecular dynamics (MD) simulation approach combined with the metadynamics method used to reconstruct the free energy surface (FES) between attached and detached states of the bonded system. We apply this technique to model an epoxy-silica system that primarily features non-bonded and non-directional van der Waals and Coulombic interactions. The reconstructed FES of the epoxy-silica system derived from the molecular level is used to quantify the traction-separation relation at epoxy-silica interface. In this paper, two different approaches in deriving the traction-separation relation based on the reconstructed FES are described. With the derived traction-separation relation, a finite element approach using cohesive zone model (CZM) can be implemented such that the structural behavior of epoxy-silica interface at the macroscopic length scale can be predicted. The prediction from our multiscale model shows a good agreement with experimental data of the interfacial fracture toughness. The method used here provides a powerful new approach to link nano to macro for complex heterogeneous material systems.

Keywords

adhesionstructuralsimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1466: Symposium TT – Interfaces in Materials, Biology and Physiology , 2012 , mrss12-1466-tt01-03
Copyright
Copyright © Materials Research Society 2012

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Au, C. and Büyüköztürk, O., Peel and shear fracture characterization of debonding in FRP plated concrete affected by moisture, Journal of Composites for Construction, ASCE 10(1), 35 (2006).10.1061/(ASCE)1090-0268(2006)10:1(35)CrossRefGoogle Scholar
Lau, D. and Büyüköztürk, O., Fracture characterization of concrete/epoxy interface affected by moisture, Mechanics of Materials 42(12), 1031 (2010).10.1016/j.mechmat.2010.09.001CrossRefGoogle Scholar
Sharratt, B.M., Wang, L.C., and Dauskardt, R.H., Anomalous debonding behavior of a polymer/inorganic interface, Acta Materialia 55, 3601 (2007).10.1016/j.actamat.2007.02.012CrossRefGoogle Scholar
Tuakta, C. and Büyüköztürk, O., Deterioration of FRP/concrete bond system under variable moisture conditions quantified by fracture mechanics, Composites: Part B 42, 145 (2011).10.1016/j.compositesb.2010.11.002CrossRefGoogle Scholar
Buehler, M.J., Atomistic Modeling of Materials Failure, 1st ed. (Springer, New York, U.S.A., 2008), p. 331.Google Scholar
Büyüköztürk, O., Buehler, M.J., Lau, D., and Tuakta, C., Structural solution using molecular dynamics: Fundamentals and a case study of epoxy-silica interface, International Journal of Solids and Structures 48(14-15), 2131 (2011).10.1016/j.ijsolstr.2011.03.018CrossRefGoogle Scholar
Rappe, A.K. and Goddard, W.A.I., Charge equilibration for molecular dynamics simulations, Journal of Physical Chemistry 95(8), 3358 (1991).10.1021/j100161a070CrossRefGoogle Scholar
Plimpton, S., Fast parallel algorithms for short-range molecular dynamics, Journal of Computational Physics 117, 1 (1995).10.1006/jcph.1995.1039CrossRefGoogle Scholar
Laio, A. and Gervasio, F.L., Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science, Reports on Progress in Physics 71(12), 126601 (2008).10.1088/0034-4885/71/12/126601CrossRefGoogle Scholar
Laio, A. and Parrinello, M., Escaping free-energy minima, Progress of National Academy of Sciences of the United States of America 99(20), 12562 (2002).10.1073/pnas.202427399CrossRefGoogle ScholarPubMed
Bonomi, M., Branduardi, D., Bussi, G., Camilloni, C., Provasi, D., Raiteri, P., Donadio, D., Marinelli, F., Pietrucci, F., Broglia, R.A., and Parrinello, M., PLUMED: a portable plugin for free-energy calculations with molecular dynamics, Computer Physics Communications 180(10), 1961 (2009).10.1016/j.cpc.2009.05.011CrossRefGoogle Scholar
Keten, S. and Buehler, M.J., Asymptotic strength limit of hydrogen-bond assemblies in protein at vanishing pulling rates, Physical Review Letters 100(19), 198301 (2008).10.1103/PhysRevLett.100.198301CrossRefGoogle ScholarPubMed
Lau, D., Büyüköztürk, O., and Buehler, M.J., Characterization of the intrinsic strength between epoxy and silica using a multiscale approach, Journal of Materials Research 27(14), in press (2012).10.1557/jmr.2012.96CrossRefGoogle Scholar