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Influence Of Representative Volume Element Size On Predicted Elastic Properties Of Polymer Materials

P. Valavala, G. Odegard, E. Aifantis
Published 2009 · Materials Science

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Molecular dynamics simulations and micromechanical modeling are used to predict the bulk-level Young's modulus of polycarbonate and polyimide polymer systems as a function of representative volume element (RVE) size and force field type. The bulk-level moduli are determined using the predicted moduli of individual finite-sized RVEs (microstates) using a simple averaging scheme and an energy-biased micromechanics approach. The predictions are compared with the experimental results. The results indicate that larger RVE sizes result in predicted bulk-level properties that are closer to the experiment than the smaller RVE sizes. Also, the energy-biased micromechanics approach predicts values of bulk-level moduli that are in better agreement with experiment than those predicted with simple microstate averages. Finally, the results indicate that negatively valued microstate Young's moduli are expected due to nanometer-scale material instabilities, as observed previously in the literature.
This paper references
Glassy Poly(arylene ether ketone)s Journal of Polymer Science Part B-Polymer Physics
J A Hinkley (1992)
10.1016/J.ACTAMAT.2008.09.035
Multiscale modeling of polymer materials using a statistics-based micromechanics approach
P. Valavala (2009)
Molecular-Dynamics Simulation of Polymer
D Rigby (1990)
Structural and freevolume analysis for alkylsubstituted palladiumcatalyzed poly ( norbornene ) : A combined experimental and Monte Carlo investigation Journal of Polymer Science Part
R WilksB (2006)
Calculation of Mechanical-Properties of Poly(Pphenylene terephthalamide) by Atomistic Modeling Polymer
G Rutledge (1991)
Small-Angle X-Ray-Scattering Study of Density Fluctuation in Polystyrene Annealed Below the Glass-Transition Temperature Macromolecules
R J Roe (1983)
10.1016/S0266-3538(02)00113-6
Equivalent-Continuum Modeling of Nano-Structured Materials
M. Gregory (2001)
10.1103/PhysRevE.57.7192
Dynamics of viscoplastic deformation in amorphous solids
M. Falk (1998)
An Efficient Newton-Like Methods for Molecular Mechanics Energy Minimization of Large
J Ponder (1987)
10.1016/S0032-3861(03)00555-X
Strength and deformation of rigid polymers: structure and topology in amorphous polymers
Z. Stachurski (2003)
10.1115/1.1410366
Microstructural Randomness Versus Representative Volume Element in Thermomechanics
M. Ostoja-Starzewski (2002)
10.1016/S0032-3861(02)00362-2
Polyimides from 2,3,3',4'-Biphenyltetracarboxylic Dianhydride and Aromatic Diamines
P. M. Hergenrother (2002)
Exponential multiplicity of inherent structures Physical Review
F Stillinger (1999)
10.1016/S1089-3156(01)00007-1
Estimating elastic constants by averaging over simulated structures
U. Suter (2002)
10.1103/PHYSREVE.59.48
Exponential multiplicity of inherent structures
F. H. Stillinger (1999)
10.1016/J.POLYMER.2003.07.011
Molecular response of a glassy polymer to active deformation
F. Capaldi (2004)
Calculation of Mechanical-Properties of Poly(Pphenylene terephthalamide) by Atomistic Modeling Polymer
G Rutledge (1991)
10.1002/9780470117835
Fundamentals of Micromechanics of Solids
J. Qu (2006)
10.1063/1.1673434
ON THE FREE-VOLUME MODEL OF THE LIQUID-GLASS TRANSITION.
D. Turnbull (1970)
Molecular - Dynamics Simulation of Polymer Liquid and Glass . 4
D Rigby (1990)
Calculation of MechanicalProperties of Poly ( Pphenylene terephthalamide ) by
C RutledgeG (1991)
10.1016/0032-3861(91)90044-J
CALCULATION OF MECHANICAL PROPERTIES OF POLY(P-PHENYLENE TEREPHTHALAMIDE) BY ATOMISTIC MODELLING
G. Rutledge (1991)
10.1016/J.IJSOLSTR.2006.06.011
Nonlinear multiscale modeling of polymer materials
P. Valavala (2007)
10.1002/MASY.200650512
Atomistic Simulation of Bulk Mechanics and Local Dynamics of Amorphous Polymers
A. Lyulin (2006)
10.1515/JNETDY.2002.020
Towards Stochastic Continuum Thermodynamics
M. Ostoja-Starzewski (2002)
Glassy Poly(arylene ether ketone)s Journal of Polymer Science Part B-Polymer Physics
J A Hinkley (1992)
Towards stochastic continuum thermodynamics J. Non- Equilib. Thermodyn
M Ostoja-Starzewski (2002)
10.1016/0022-5096(96)00007-5
A micromechanics-based nonlocal constitutive equation and estimates of representative volume element size for elastic composites
W. Drugan (1996)
Continuum Modeling of Nano-Structured Materials Composites Science and Technology
G M Odegard (2002)
Molecular - Dynamics Simulation of an Amorphous Polymer Under Tension . 1
D Brown (1991)
Numerical Optimization (New York: Springer-Verlag
J Nocedal (1999)
10.1016/0266-3538(95)00141-7
Prediction of composite properties from a representative volume element
C. Sun (1996)
Free volume of an oligomeric epoxy resin and its relation to structural relaxation : Evidence from positron lifetime and pressurevolumetemperature experiments Physical Review
R Krause-Rehberg (2007)
An Efficient Newton-Like Methods for Molecular Mechanics Energy Minimization of Large
J Ponder (1987)
Molecular-Dynamics Simulation of Polymer Liquid and Glass. 4. Free-Volume Distribution Macromolecules
D Rigby (1990)
10.1002/047147875x
Principles of polymerization
G. Odian (1981)
10.1103/PHYSREVLETT.98.055502
Elastic composite materials having a negative stiffness phase can be stable.
W. Drugan (2007)
10.1021/MA00228A002
Molecular dynamics simulation of polymer liquid and glass. 4. Free-volume distribution
D. Rigby (1990)
10.1021/nl0731670
Geometric confinement governs the rupture strength of H-bond assemblies at a critical length scale.
S. Keten (2008)
10.1002/POLB.21012
Strain hardening of polymer glasses: Effect of entanglement density, temperature, and rate
R. Hoy (2006)
10.1103/physreve.75.021802
Free volume of an oligomeric epoxy resin and its relation to structural relaxation: evidence from positron lifetime and pressure-volume-temperature experiments.
G. Dlubek (2007)
10.1002/POLB.1992.090301103
Free volume in glassy poly(arylene ether ketone)s
J. Hinkley (1992)
10.1002/JCC.540080710
An efficient newton‐like method for molecular mechanics energy minimization of large molecules
J. Ponder (1987)
10.1021/MA00237A018
Small-angle x-ray scattering study of density fluctuation in polystyrene annealed below the glass transition temperature
R. J. Roe (1983)
Molecular Dynamics Simulation of Polymer Liquid and Glass
노영준 (1991)
10.1016/0022-5096(63)90060-7
A variational approach to the theory of the elastic behaviour of multiphase materials
Z. Hashin (1963)
10.1007/978-1-4615-7364-7_16
Principles of Polymerization
Hans‐Georg Elias (1977)
Strength and deformation of rigid polymers: structure and topology in amorphous polymers Polymer
Z Stachurski (2003)
10.1103/PHYSREVE.73.031803
Free volume of an epoxy resin and its relation to structural relaxation: evidence from positron lifetime and pressure-volume-temperature experiments.
G. Dlubek (2006)
10.1021/MA00008A056
Molecular dynamics simulation of an amorphous polymer under tension. 1. Phenomenology
D. Brown (1991)
Strength and deformation of rigid polymers: structure and topology in amorphous polymers Polymer
Z Stachurski (2003)
10.1007/BF02427947
On the minimum size of representative volume element: An experimental investigation
C. Liu (2005)
10.1080/00268970310001640085
Understanding and predicting structure–property relations in polymeric materials through molecular simulations
D. Theodorou (2004)
Molecular-Dynamics Simulation of an Amorphous Polymer Under Tension
D Brown (1991)
Towards stochastic continuum thermodynamics J. Non- Equilib. Thermodyn
M Ostoja-Starzewski (2002)
10.1016/0022-5096(63)90036-X
Elastic properties of reinforced solids: some theoretical principles
R. Hill (1963)
Exponential multiplicity of inherent structures Physical Review
F Stillinger (1999)
Continuum Modeling of Nano-Structured Materials Composites Science and Technology
G M Odegard (2002)
Small-Angle X-Ray-Scattering Study of Density Fluctuation in Polystyrene Annealed Below the Glass-Transition Temperature Macromolecules
R J Roe (1983)
Molecular-Dynamics Simulation of Polymer Liquid and Glass. 4. Free-Volume Distribution Macromolecules
D Rigby (1990)
10.1002/POLB.20686
Structural and free‐volume analysis for alkyl‐substituted palladium‐catalyzed poly(norbornene): A combined experimental and Monte Carlo investigation
Broderick R. Wilks (2006)
10.1103/PHYSREVLETT.93.175501
Mechanical heterogeneities in model polymer glasses at small length scales.
K. Yoshimoto (2004)
10.1057/palgrave.jors.2601183
Numerical Optimization
D. Smith (2001)



This paper is referenced by
10.1177/0021998318798443
Effect of interphase zone on the overall elastic properties of nanoparticle-reinforced polymer nanocomposites
J. Amraei (2019)
10.2514/6.2009-2335
Effect of Chain Length in Multiscale Constitutive Modeling of Polymer Materials
P. Valavala (2009)
DETERMINACIÓN DE UN ELEMENTO DE VOLUMEN REPRESENTATIVO DE PROBETAS DE TABLERO TENSADO DETERMINATION OF A REPRESENTATIVE VOLUME ELEMENT OF STRESS-LAMINATED DECK SPECIMENS
Daniela Sepúlveda (2012)
Modélisation stochastique, en mécanique des milieux continus, de l'interphase inclusion-matrice à partir de simulations en dynamique moléculaire
T. Le (2015)
10.1088/0965-0393/20/4/045018
Molecular modeling of crosslink distribution in epoxy polymers
A. Bandyopadhyay (2012)
10.1002/PC.24950
Modeling the interphase region in carbon nanotube‐reinforced polymer nanocomposites
J. Amraei (2018)
10.1016/J.CARBON.2018.10.051
Atomistically informed multiscale modeling of radially grown nanocomposite using a continuum damage mechanics approach
K. Venkatesan (2019)
10.3390/nano10010054
Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study
Truong Vo (2019)
10.1016/J.CARBON.2015.08.026
Mechanical properties of graphene nanoplatelet/carbon fiber/epoxy hybrid composites: multiscale modeling and experiments
C. Hadden (2015)
10.4067/S0718-221X2012005000007
Determinación de un elemento de volumen representativo de probetas de tablero tensado
D. Sepúlveda (2012)
10.2514/6.2012-1729
Molecular Modeling of the Influence of Crosslink Distribution on Epoxy Polymers
A. Bandyopadhyay (2012)
Percolation, Electrical Conductivity, and EMI Shield Analysis of CNT Composites
W. S. Song (2016)
10.1016/J.COMPOSITESB.2016.04.012
Molecular dynamics study of brittle fracture in epoxy-based thermoset polymer
B. Koo (2016)
10.1061/(ASCE)EM.1943-7889.0001057
Determining the size of RVE for nonlinear random composites in an incremental computational homogenization framework
T. Hoang (2016)
10.1177/0021998313494916
Representative volume element-based design and analysis tools for composite materials with nanofillers
Raghuram V. Pucha (2014)
10.1088/0965-0393/22/6/065018
Study of glass transition temperature (Tg) of novel stress-sensitive composites using molecular dynamic simulation
B. Koo (2014)
10.1007/s00894-017-3529-z
Learning the deformation mechanism of poly(vinylidine fluoride-co-chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics
Linyuan Wang (2017)
10.1016/J.APSUSC.2014.03.072
Predicting the mechanical behavior of amorphous polymeric materials under strain through multi-scale simulation
M. C. Araújo (2014)
Dissertations, Master's The ses and Master's Reports - Open Dissertations, Master's The ses and Master's Reports
P. Valavala (2008)
10.1007/s00894-018-3913-3
Learning the initial mechanical response of composite material: structure evolution and energy profile of a plastic bonded explosive under rapid loading
Linyuan Wang (2019)
10.4236/GRAPHENE.2016.52011
Modeling and Simulation of Graphene Based Polymer Nanocomposites: Advances in the Last Decade
Rasheed Atif (2016)
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