Focus on the deformation mechanism at the interfacial layer in nano-reinforced polymers: A molecular dynamics study of silica - poly(methyl methacrylate) nano-composite

Bedoui, Fahmi; Jaramillo-Botero, Andres; Pascal, Tod A.; Goddard, William A.

doi:10.1016/j.mechmat.2021.103903

Focus on the deformation mechanism at the interfacial layer in nano-reinforced polymers: A molecular dynamics study of silica - poly(methyl methacrylate) nano-composite

Journal Article · 01 August 2021 · Mechanics of Materials

DOI:https://doi.org/10.1016/j.mechmat.2021.103903· OSTI ID:1852402

; Jaramillo-Botero, Andres; Pascal, Tod A.; Goddard, William A.

Not provided.

Research Organization:: Sheeta Global Technology Corp., Covina, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0017710

OSTI ID:: 1852402

Journal Information:: Mechanics of Materials, Vol. 159, Issue C; ISSN 0167-6636

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

References (32)

Anomalous increase in modulus upon hydration in random copolymers with hydrophobic segments and hydrophilic blocks No authors listed Soft Matter https://doi.org/10.1039/c1sm06619f		January 2012
Evidence for the Shift of the Glass Transition near the Particles in Silica-Filled Elastomers No authors listed Macromolecules https://doi.org/10.1021/ma0212700		December 2002
Multiscale analysis of nanoparticles size effects on thermal, elastic, and viscoelastic properties of nano‐reinforced polymers No authors listed Polymer Engineering & Science https://doi.org/10.1002/pen.25413		July 2020
Experimental evidence of size effect in nano-reinforced polymers: Case of silica reinforced PMMA No authors listed Polymer Testing https://doi.org/10.1016/j.polymertesting.2016.10.025		December 2016
Polymer/particulate filler interaction—the bound rubber phenomena No authors listed Polymer https://doi.org/10.1016/0032-3861(73)90124-9		July 1973
Hashin–Shtrikman bounds on the bulk modulus of a nanocomposite with spherical inclusions and interface effects No authors listed Computational Materials Science https://doi.org/10.1016/j.commatsci.2010.02.027		May 2010
Effect of Filler Particle Size on the Properties of Model Nanocomposites No authors listed Macromolecules https://doi.org/10.1021/ma701940j		February 2008
Focus: Structure and dynamics of the interfacial layer in polymer nanocomposites with attractive interactions No authors listed The Journal of Chemical Physics https://doi.org/10.1063/1.4978504		May 2017
Tuning the mechanical properties in model nanocomposites: Influence of the polymer-filler interfacial interactions No authors listed Journal of Polymer Science Part B: Polymer Physics https://doi.org/10.1002/polb.22246		April 2011
Using a pattern-based homogenization scheme for modeling the linear viscoelasticity of nano-reinforced polymers with an interphase No authors listed Journal of the Mechanics and Physics of Solids https://doi.org/10.1016/j.jmps.2013.10.004		February 2014
Non linear homogenization approach of strength of nanoporous materials with interface effects No authors listed International Journal of Engineering Science https://doi.org/10.1016/j.ijengsci.2013.04.006		October 2013
Reduced-mobility layers with high internal mobility in poly(ethylene oxide)–silica nanocomposites No authors listed The Journal of Chemical Physics https://doi.org/10.1063/1.4974768		May 2017
The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids No authors listed The Journal of Chemical Physics https://doi.org/10.1063/1.1624057		December 2003
Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations No authors listed The Journal of Physical Chemistry B https://doi.org/10.1021/jp103120q		June 2010
Effects of particles size on the overall strength of nanocomposites: Molecular Dynamics simulations and theoretical modeling No authors listed Mechanics Research Communications https://doi.org/10.1016/j.mechrescom.2021.103669		June 2021
Micromechanical modeling of packing and size effects in particulate composites No authors listed International Journal of Solids and Structures https://doi.org/10.1016/j.ijsolstr.2007.06.008		December 2007
Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking No authors listed Journal of Computational Chemistry https://doi.org/10.1002/jcc.10216		May 2003
PACKMOL: A package for building initial configurations for molecular dynamics simulations No authors listed Journal of Computational Chemistry https://doi.org/10.1002/jcc.21224		October 2009
DREIDING: a generic force field for molecular simulations No authors listed The Journal of Physical Chemistry https://doi.org/10.1021/j100389a010		December 1990
Surface Bonding Is Stronger for Poly(methyl methacrylate) than for Poly(vinyl acetate) No authors listed Macromolecules https://doi.org/10.1021/acs.macromol.6b00521		May 2016
Low-Field NMR Investigations of Nanocomposites: Polymer Dynamics and Network Effects No authors listed Macromolecules https://doi.org/10.1021/ma102486x		February 2011
Glass-Transition Temperature Gradient in Nanocomposites: Evidence from Nuclear Magnetic Resonance and Differential Scanning Calorimetry No authors listed Physical Review Letters https://doi.org/10.1103/PhysRevLett.108.065702		February 2012
Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics No authors listed Phys. Chem. Chem. Phys. https://doi.org/10.1039/C0CP01549K		January 2011
FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations No authors listed Chemistry of Materials https://doi.org/10.1021/cm703437y		March 2008
Fast Parallel Algorithms for Short-Range Molecular Dynamics No authors listed Journal of Computational Physics https://doi.org/10.1006/jcph.1995.1039		March 1995
Model polymer nanocomposites provide an understanding of confinement effects in real nanocomposites No authors listed Nature Materials https://doi.org/10.1038/nmat1870		March 2007
Size-dependent elastic properties of nanosized structural elements No authors listed Nanotechnology https://doi.org/10.1088/0957-4484/11/3/301		July 2000
Model interfaces No authors listed Nature Materials https://doi.org/10.1038/nmat1873		April 2007
Particle-induced network formation in linear PDMS filled with silica No authors listed Polymer https://doi.org/10.1016/j.polymer.2009.09.063		November 2009
Relaxation processes and glass transition of confined polymer melts: A molecular dynamics simulation of 1,4-polybutadiene between graphite walls No authors listed The Journal of Chemical Physics https://doi.org/10.1063/1.4975390		May 2017
Reversible crystallization and the rigid–amorphous phase in semicrystalline macromolecules No authors listed Progress in Polymer Science https://doi.org/10.1016/S0079-6700(02)00085-0		March 2003
An XFEM/level set approach to modelling surface/interface effects and to computing the size-dependent effective properties of nanocomposites No authors listed Computational Mechanics https://doi.org/10.1007/s00466-008-0241-y		February 2008

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