Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites: or What Molecular Simulations Have Taught Us About the Fascinating Nanoworld

Overview

Journal Arch Comput Methods Eng

Date 2018 Jul 3

PMID 29962833

Citations 12

Authors

Georgios G Vogiatzis

Doros N Theodorou

Affiliations

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Abstract

Following the substantial progress in molecular simulations of polymer-matrix nanocomposites, now is the time to reconsider this topic from a critical point of view. A comprehensive survey is reported herein providing an overview of classical molecular simulations, reviewing their major achievements in modeling polymer matrix nanocomposites, and identifying several open challenges. Molecular simulations at multiple length and time scales, working hand-in-hand with sensitive experiments, have enhanced our understanding of how nanofillers alter the structure, dynamics, thermodynamics, rheology and mechanical properties of the surrounding polymer matrices.

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References

Sen S, Xie Y, Kumar S, Yang H, Bansal A, Ho D . Chain conformations and bound-layer correlations in polymer nanocomposites. Phys Rev Lett. 2007; 98(12):128302. DOI: 10.1103/PhysRevLett.98.128302. View

Mathioudakis I, Vogiatzis G, Tzoumanekas C, Theodorou D . Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state. Soft Matter. 2016; 12(36):7585-605. DOI: 10.1039/c6sm01536k. View

Jouault N, Crawford M, Chi C, Smalley R, Wood B, Jestin J . Polymer Chain Behavior in Polymer Nanocomposites with Attractive Interactions. ACS Macro Lett. 2022; 5(4):523-527. DOI: 10.1021/acsmacrolett.6b00164. View

Espanol . Hydrodynamics from dissipative particle dynamics. Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 1995; 52(2):1734-1742. DOI: 10.1103/physreve.52.1734. View

Saint-Michel F, Pignon F, Magnin A . Fractal behavior and scaling law of hydrophobic silica in polyol. J Colloid Interface Sci. 2003; 267(2):314-9. DOI: 10.1016/j.jcis.2003.07.018. View

Ramakrishnan S, Chen Y, Schweizer K, Zukoski C . Elasticity and clustering in concentrated depletion gels. Phys Rev E Stat Nonlin Soft Matter Phys. 2004; 70(4 Pt 1):040401. DOI: 10.1103/PhysRevE.70.040401. View

Surve M, Pryamitsyn V, Ganesan V . Polymer-bridged gels of nanoparticles in solutions of adsorbing polymers. J Chem Phys. 2006; 125(6):64903. DOI: 10.1063/1.2241150. View

Zhao L, Li Y, Zhong C, Mi J . Structure and effective interactions in polymer nanocomposite melts: an integral equation theory study. J Chem Phys. 2006; 124(14):144913. DOI: 10.1063/1.2187489. View

Jiao Y, Akcora P . Understanding the role of grafted polystyrene chain conformation in assembly of magnetic nanoparticles. Phys Rev E Stat Nonlin Soft Matter Phys. 2014; 90(4):042601. DOI: 10.1103/PhysRevE.90.042601. View

10.

Karatrantos A, Clarke N, Composto R, Winey K . Polymer conformations in polymer nanocomposites containing spherical nanoparticles. Soft Matter. 2014; 11(2):382-8. DOI: 10.1039/c4sm01980f. View

11.

Kalathi J, Yamamoto U, Schweizer K, Grest G, Kumar S . Nanoparticle diffusion in polymer nanocomposites. Phys Rev Lett. 2014; 112(10):108301. DOI: 10.1103/PhysRevLett.112.108301. View

12.

Kang H, Detcheverry F, Mangham A, Stoykovich M, Daoulas K, Hamers R . Hierarchical assembly of nanoparticle superstructures from block copolymer-nanoparticle composites. Phys Rev Lett. 2008; 100(14):148303. DOI: 10.1103/PhysRevLett.100.148303. View

13.

Srivastava S, Agarwal P, Archer L . Tethered nanoparticle-polymer composites: phase stability and curvature. Langmuir. 2012; 28(15):6276-81. DOI: 10.1021/la2049234. View

14.

Karayiannis N, Mavrantzas V, Theodorou D . A novel Monte Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture. Phys Rev Lett. 2002; 88(10):105503. DOI: 10.1103/PhysRevLett.88.105503. View

15.

Yoshimoto K, Jain T, Van Workum K, Nealey P, de Pablo J . Mechanical heterogeneities in model polymer glasses at small length scales. Phys Rev Lett. 2004; 93(17):175501. DOI: 10.1103/PhysRevLett.93.175501. View

16.

Pfaller S, Possart G, Steinmann P, Rahimi M, Muller-Plathe F, Bohm M . Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework. Phys Rev E. 2016; 93(5):052505. DOI: 10.1103/PhysRevE.93.052505. View

17.

Stratford K, Adhikari R, Pagonabarraga I, Desplat J, Cates M . Colloidal jamming at interfaces: a route to fluid-bicontinuous gels. Science. 2005; 309(5744):2198-201. DOI: 10.1126/science.1116589. View

18.

Bouty A, Petitjean L, Chatard J, Matmour R, Degrandcourt C, Schweins R . Interplay between polymer chain conformation and nanoparticle assembly in model industrial silica/rubber nanocomposites. Faraday Discuss. 2016; 186:325-43. DOI: 10.1039/c5fd00130g. View

19.

Iacovella C, Horsch M, Glotzer S . Local ordering of polymer-tethered nanospheres and nanorods and the stabilization of the double gyroid phase. J Chem Phys. 2008; 129(4):044902. DOI: 10.1063/1.2953581. View

20.

Starr F, Schroder T, Glotzer S . Effects of a nanoscopic filler on the structure and dynamics of a simulated polymer melt and the relationship to ultrathin films. Phys Rev E Stat Nonlin Soft Matter Phys. 2001; 64(2 Pt 1):021802. DOI: 10.1103/PhysRevE.64.021802. View