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Study Of Glass Transition Temperature (Tg) Of Novel Stress-sensitive Composites Using Molecular Dynamic Simulation

B. Koo, Y. Liu, J. Zou, A. Chattopadhyay, Lenore L. Dai
Published 2014 · Materials Science

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This study investigates the glass transition temperature (Tg) of novel stress-sensitive composites capable of detecting a damage precursor using molecular dynamics (MD) simulations. The molecular structures of a cross-linked epoxy network (which consist of epoxy resin, hardener and stress-sensitive material) have been simulated and experimentally validated. The chemical constituents of the molecular structures are di-glycidyl ether of bisphenol F (DGEBF: epoxy resin), di-ethylene tri-amine (DETA: hardener) and tris-(cinnamoyloxymethyl)-ethane (TCE: stress-sensitive material). The cross-linking degree is varied by manipulating the number of covalent bonds through tuning a cutoff distance between activated DGEBF and DETA during the non-equilibrium MD simulation. A relationship between the cross-linking degree and Tgs has been studied numerically. In order to validate a proposed MD simulation framework, MD-predicted Tgs of materials used in this study have been compared to the experimental results obtained by the differential scanning calorimetry (DSC). Two molecular models have been constructed for comparative study: (i) neat epoxy (epoxy resin with hardener) and (ii) smart polymer (neat epoxy with stress-sensitive material). The predicted Tgs show close agreement with the DSC results.
This paper references
SwissParam: A fast force field generation tool for small organic molecules
V. Zoete (2011)
Atomic plasticity: description and analysis of a one-billion atom simulation of ductile materials failure
M. Buehler (2004)
A molecular dynamics investigation on mechanical properties of cross-linked polymer networks Macromolecules
N Nouri (2011)
Molecular Simulation of Cross-Linked Epoxy and Epoxy−POSS Nanocomposite
P. Lin (2009)
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
T. Halgren (1996)
Damage assessment of CFRP composites using a time–frequency approach
Y. Liu (2012)
Molecular dynamics simulations of a supercooled monatomic liquid and glass
J. Fox (1984)
Epoxy resins and composites II (Advances in polymer science, Volume 75). Edited by K. Dusek, Springer‐Verlag, Berlin, Heidelberg, 1986. pp. xiii+l80, price DM 118.00. ISBN 3‐540‐15825‐1
W. W. Wright (1986)
Force-induced activation of covalent bonds in mechanoresponsive polymeric materials
D. A. Davis (2009)
Nonlinear multiscale modeling approach to characterize elastoplastic behavior of CNT/polymer nanocomposites considering the interphase and interfacial imperfection
Seunghwa Yang (2013)
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94
T. Halgren (1996)
Material properties of the cross-linked epoxy resin compound predicted by molecular dynamics simulation
H. Fan (2007)
Thermodynamic and mechanical properties of epoxy resin DGEBF crosslinked with DETDA by molecular dynamics.
J. L. Tack (2008)
A Molecular Dynamics Investigation on Mechanical Properties of Cross-Linked Polymer Networks
N. Nouri (2011)
The glass transition and thermoelastic behavior of epoxy-based nanocomposites: A molecular dynamics study
J. Choi (2011)
Chemistry and technology of epoxy resins
B. Ellis (1992)
Ring Substituents on Substituted Benzamide Ligands Indirectly Mediate Interactions with Position 7.39 of Transmembrane Helix 7 of the D4 Dopamine Receptor
S. S. Ericksen (2012)
A molecular dynamics study of epoxy-based networks: cross-linking procedure and prediction of molecular and material properties Macromolecules
V Varshney (2008)
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
Bernard R. Brooks (1983)
Multi-scale modeling of cross-linked epoxy nanocomposites
Suyoung Yu (2009)
A and Grosdidier A 2011 SwissParam: a fast force field generation tool for small organic molecules
V Zoete (2011)
Mechanically induced chemiluminescence from polymers incorporating a 1,2-dioxetane unit in the main chain.
Yulan Chen (2012)
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94
T. Halgren (1996)
Glass transition temperature versus conversion relationships for thermosetting polymers
J. P. Pascault (1990)
Effect of Thickness on the Thermo-Mechanical Response of Free-Standing Thermoset Nanofilms from Molecular Dynamics
Chunyu Li (2011)
Molecular simulations of crosslinking process of thermosetting polymers
Chunyu Li (2010)
A fluorescent crack sensor based on cyclobutane-containing crosslinked polymers of tricinnamates
S. Cho (2008)
A relationship between the glass transition temperature (Tg) and fractional conversion for thermosetting systems
R. Venditti (1997)
Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules
T. Halgren (1996)
Glass transition and structural properties of glycidyloxypropyl-heptaphenyl polyhedral oligomeric silsesquioxane-epoxy nanocomposites
P. Lin (2010)
Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy network
Nipun J. Soni (2012)
Multiscale Simulation Study on the Curing Reaction and the Network Structure in a Typical Epoxy System
H. Liu (2011)
Computational ligand-based rational design: Role of conformational sampling and force fields in model development.
Jihyun Shim (2011)
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular. interactions
T. Halgren (1996)
A Molecular Dynamics Study of Epoxy-Based Networks : Cross-Linking Procedure and Prediction of Molecular and Material Properties
V. Varshney (2008)
Evaporation of freely suspended single droplets: experimental, theoretical and computational simulations.
R. Hołyst (2013)
Atomistic molecular modelling of crosslinked epoxy resin
C. Wu (2006)
Merck molecular force field. IV. conformational energies and geometries for MMFF94
T. Halgren (1996)
Early damage detection in epoxy matrix using cyclobutane-based polymers
J. Zou (2014)
The Cambridge Structural Database: a quarter of a million crystal structures and rising.
F. Allen (2002)
A Classical Thermodynamic Discussion of the Effect of Composition on Glass-Transition Temperatures
P. Couchman (1978)
Time-temperature-transformation (TTT) cure diagram of thermosetting polymeric systems
M. T. Aronhime (1986)
Cross-Linking–Effect on Physical Properties of Polymers
L. Nielsen (1969)
Photoinduced mendable network polymer from poly(butylene adipate) end-functionalized with cinnamoyl groups
N. Oya (2012)
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
T. Halgren (1996)
Time–temperature–transformation (TTT) cure diagram: Modeling the cure behavior of thermosets
J. B. Enns (1983)
Molecular modeling of crosslinked epoxy polymers: The effect of crosslink density on thermomechanical properties
A. Bandyopadhyay (2011)
Local Chain Dynamics and Dynamic Heterogeneity in Cross-Linked Epoxy in the Vicinity of Glass Transition
P. Lin (2010)
Influence of representative volume element size on predicted elastic properties of polymer materials
P. Valavala (2009)
Fast parallel algorithms for short-range molecular dynamics
S. Plimpton (1993)
Investigation of hygroscopic properties in electronic packages using molecular dynamics simulation
Seung-Hwan Chang (2011)
Drug Design for Neuropathic Pain Regulation from Traditional Chinese Medicine
W. Tou (2013)
Merck molecular force field. IV. conformational energies and geometries for MMFF94
T. Halgren (1996)

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