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High Fidelity Computational Characterization Of The Mechanical Response Of Thermally Aged Polycarbonate

Z. Zhang, Lili Zhang, John P. Jasa, Wenlong Li, G. A. Gazonas, M. Negahban
Published 2017 · Materials Science

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A representative all-atom molecular dynamics (MD) system of polycarbonate (PC) is built and conditioned to capture and predict the behaviours of PC in response to a broad range of thermo-mechanical loadings for various thermal aging. The PC system is constructed to have a distribution of molecular weights comparable to a widely used commercial PC (LEXAN 9034), and thermally conditioned to produce models for aged and unaged PC. The MD responses of these models are evaluated through comparisons to existing experimental results carried out at much lower loading rates, but done over a broad range of temperatures and loading modes. These experiments include monotonic extension/compression/shear, unilaterally and bilaterally confined compression, and load-reversal during shear. It is shown that the MD simulations show both qualitative and quantitative similarity with the experimental response. The quantitative similarity is evaluated by comparing the dilatational response under bilaterally confined compression, the shear flow viscosity and the equivalent yield stress. The consistency of the in silico response to real laboratory experiments strongly suggests that the current PC models are physically and mechanically relevant and potentially can be used to investigate thermo-mechanical response to loading conditions that would not easily be possible. These MD models may provide valuable insight into the molecular sources of certain observations, and could possibly offer new perspectives on how to develop constitutive models that are based on better understanding the response of PC under complex loadings. To this latter end, the models are used to predict the response of PC to complex loading modes that would normally be difficult to do or that include characteristics that would be difficult to measure. These include the responses of unaged and aged PC to unilaterally confined extension/compression, cyclic uniaxial/shear loadings, and saw-tooth extension/compression/shear.
This paper references
10.1002/(SICI)1521-4044(199802)49:2/3<61::AID-APOL61>3.0.CO;2-V
Simulation of polymer melts. I. Coarse‐graining procedure for polycarbonates
W. Tschöp (1998)
10.1016/S0020-7683(98)00004-3
Inelastic deformation and localization in polycarbonate under tension
J. Lu (1999)
10.1016/J.JMPS.2015.01.003
Mechanics of dynamic fracture in notched polycarbonate
A. Faye (2015)
10.1002/MATS.1997.040060107
Local chain dynamics of a model polycarbonate near glass transition temperature: A molecular dynamics simulation
C. F. Fan (1997)
10.1021/MA050943M
Bisphenol A Polycarbonate: Entanglement Analysis from Coarse-Grained MD Simulations
S. León (2005)
10.1002/jcc.540150207
Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules
J. R. Maple (1994)
10.1515/epoly-2014-0065
A study on the relationship between polycarbonate microstructure and performance as determined by a combined experimental and molecular dynamics simulation method
X. Wang (2014)
10.1023/A:1021296110580
Nonlinearly Viscoelastic Behavior of Polycarbonate. II. The Role of Volumetric Strain
W. Knauss (2002)
10.1021/JA00086A030
An ab Initio CFF93 All-Atom Force Field for Polycarbonates
H. Sun (1994)
10.1002/POLB.20095
Strain hardening of polycarbonate in the glassy state: influence of temperature and molecular weight
L. E. Govaert (2004)
10.1007/S11340-009-9268-Z
Experimentally Evaluating Equilibrium Stress in Uniaxial Tests
A. Goel (2010)
10.1016/J.CMA.2014.10.018
Extracting continuum-like deformation and stress from molecular dynamics simulations
L. Zhang (2015)
10.1016/0749-6419(93)90052-R
Effects of Initial Anisotropy on the Finite Strain Deformation Behavior of Glassy Polymers
E. Arruda (1993)
10.1016/J.POLYMDEGRADSTAB.2008.05.022
Effect of cyclic loading on tensile properties of PC and PC/ABS
Qin-Zhi Fang (2008)
10.1021/MA00087A004
Molecular Modeling of Polycarbonate. 1. Force Field, Static Structure, and Mechanical Properties
C. F. Fan (1994)
10.1103/PHYSREVLETT.99.085504
Time scales and mechanisms of relaxation in the energy landscape of polymer glass under deformation: direct atomistic modeling.
A. Lyulin (2007)
10.1016/0020-7683(94)00169-W
On the failure mode transitions in polycarbonate under dynamic mixed-mode loading
K. Ravi-Chandar (1995)
10.1103/PHYSREVLETT.89.175505
Enhanced mobility accompanies the active deformation of a glassy amorphous polymer.
F. Capaldi (2002)
10.1063/1.1662891
Dynamic fracture criteria for a polycarbonate
D. Curran (1973)
10.1039/b927044b
Molecular dynamics simulations of glassy polymers
J. Barrat (2010)
10.1016/0167-6636(94)00034-E
Effects of strain rate, temperature and thermomechanical coupling on the finite strain deformation of glassy polymers
E. Arruda (1995)
10.1016/0167-6636(88)90003-8
Large inelastic deformation of glassy polymers. part I: rate dependent constitutive model
M. Boyce (1988)
10.1063/1.1778157
Simulation of the plastic behavior of amorphous glassy bis-phenol-A-polycarbonate.
A. Fortunelli (2004)
10.1007/S00707-010-0349-Y
A general inelastic internal state variable model for amorphous glassy polymers
J. Bouvard (2010)
10.1023/A:1016203131358
Nonlinearly Viscoelastic Behavior of Polycarbonate. I. Response under Pure Shear
W. Knauss (2002)
10.1016/J.JMPS.2008.08.001
A methodology to assess the rate and pressure sensitivity of polymers over a wide range of strain rates
D. Rittel (2008)
10.1209/EPL/I2005-10133-0
Strain softening and hardening of amorphous polymers: Atomistic simulation of bulk mechanics and local dynamics
A. Lyulin (2005)
Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Molecular Crystal alphaRDX
L. B. Munday (2013)
10.1016/J.MATDES.2012.02.007
Effects of strain rate and temperature on the tension behavior of polycarbonate
K. Cao (2012)
10.1016/J.MATLET.2004.07.022
Experimental study of tensile properties of PMMA at intermediate strain rate
H. Wu (2004)
10.1021/MA00117A020
Molecular Dynamics Simulation of Bisphenol A Polycarbonate
J. Shih (1995)
10.1016/J.POLYMER.2005.03.015
Deformation of glassy polycarbonate and polystyrene: the influence of chemical structure and local environment
S. Shenogin (2005)
10.1016/J.JMPS.2016.08.005
Modelling multi-scale deformation of amorphous glassy polymers with experimentally motivated evolution of the microstructure
J. Engqvist (2016)
10.1016/0022-5096(93)90013-6
A three-dimensional constitutive model for the large stretch behavior of rubber elastic materials
E. Arruda (1993)
10.1103/PhysRevE.64.051801
Yield conditions for deformation of amorphous polymer glasses.
J. Rottler (2001)
10.1016/J.IJPLAS.2013.11.007
Investigations into the origins of plastic flow and strain hardening in amorphous glassy polymers
Jatin (2014)
10.1115/1.2745388
Temperature Rise in Polymeric Materials During High Rate Deformation
M. Garg (2008)
10.1021/MA050498V
Modeling of the Postyield Response of Glassy Polymers: Influence of Thermomechanical History
E. Klompen (2005)
10.1016/S0894-9166(13)60040-3
Dynamic Fracture Analysis of Aged Glassy Polycarbonate by the Method of Caustics
Guiyun Gao (2013)
10.1115/1.4004048
Measuring the Influence of Temperature on the Development of Elastic Anisotropy With Compressive Plastic Flow for Glassy Polycarbonate
A. Goel (2011)
10.1016/S0014-3057(96)00091-2
Polydispersity index and molecular weight distributions of polymers
M. Rogošić (1996)
10.1002/PEN.23615
Anisotropic loss of toughness with physical aging of work toughened polycarbonate
Kyle W. Strabala (2014)
10.1016/J.JMPS.2010.07.015
Ageing and rejuvenation in glassy amorphous polymers
D. Mahajan (2010)
10.1016/S0749-6419(01)00011-0
Extension of the viscoplasticity theory based on overstress (VBO) to capture non-standard rate dependence in solids
K. Ho (2002)
10.1016/J.IJSOLSTR.2005.04.016
Mechanics of the rate-dependent elastic¿plastic deformation of glassy polymers from low to high strain rates
A. Mulliken (2006)
10.1007/S00707-009-0139-6
Evaluating the development of elastic anisotropy with plastic flow
M. Negahban (2009)
10.1115/1.2345445
Experimentally Evaluating the Equilibrium Stress in Shear of Glassy Polycarbonate
M. Negahban (2006)



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