Nano tools for macro problems: multiscale molecular modeling of nanostructured polymer systems
TL;DR: A current challenge of physical, chemical, and engineering sciences is to develop theoretical tools for predicting structure and properties of complex materials from the knowledge of a few input materials as mentioned in this paper, which is a current challenge in the field of physics.
Abstract: A current challenge of physical, chemical, and engineering sciences is to develop theoretical tools for predicting structure and properties of complex materials from the knowledge of a few input pa...
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TL;DR: The present review attempts to provide a rather comprehensive overview of the recent developments in the field of multiscale modelling and simulation of polymeric materials by illustrating their applications in polymer science by several examples hoping for raising attention towards the existing possibilities.
Abstract: Polymeric materials display distinguished characteristics which stem from the interplay of phenomena at various length and time scales. Further development of polymer systems critically relies on a comprehensive understanding of the fundamentals of their hierarchical structure and behaviors. As such, the inherent multiscale nature of polymer systems is only reflected by a multiscale analysis which accounts for all important mechanisms. Since multiscale modelling is a rapidly growing multidisciplinary field, the emerging possibilities and challenges can be of a truly diverse nature. The present review attempts to provide a rather comprehensive overview of the recent developments in the field of multiscale modelling and simulation of polymeric materials. In order to understand the characteristics of the building blocks of multiscale methods, first a brief review of some significant computational methods at individual length and time scales is provided. These methods cover quantum mechanical scale, atomistic domain (Monte Carlo and molecular dynamics), mesoscopic scale (Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann method), and finally macroscopic realm (finite element and volume methods). Afterwards, different prescriptions to envelope these methods in a multiscale strategy are discussed in details. Sequential, concurrent, and adaptive resolution schemes are presented along with the latest updates and ongoing challenges in research. In sequential methods, various systematic coarse-graining and backmapping approaches are addressed. For the concurrent strategy, we aimed to introduce the fundamentals and significant methods including the handshaking concept, energy-based, and force-based coupling approaches. Although such methods are very popular in metals and carbon nanomaterials, their use in polymeric materials is still limited. We have illustrated their applications in polymer science by several examples hoping for raising attention towards the existing possibilities. The relatively new adaptive resolution schemes are then covered including their advantages and shortcomings. Finally, some novel ideas in order to extend the reaches of atomistic techniques are reviewed. We conclude the review by outlining the existing challenges and possibilities for future research.
146 citations
01 Jan 2006
TL;DR: In this article, a hierarchical procedure for bridging the gap between atomistic and macroscopic modeling passing through mesoscopic simulations is presented, and examples of applications of multiscale procedures to polymer-organoclay nanocomposites are discussed.
Abstract: Atomistic-based simulations such as molecular mechanics (MM), molecular dynamics (MD), and Monte Carlo-based methods (MC) have come into wide use for materials design. Using these atomistic simulation tools, one can analyze molecular structure on the scale of 0.1–10 nm. Although molecular structures can be studied easily and extensively by these atom-based simulations, it is less realistic to predict structures defined on the scale of 100–1000 nm with these methods. For the morphology on these scales, mesoscopic modeling techniques such as the dynamic mean field density functional theory (Mesodyn) and dissipative particle dynamics (DPD) are now available as effective simulation tools. Furthermore, it is possible to transfer the simulated mesoscopic structure to finite element modeling tools (FEM) for calculating macroscopic properties for a given system of interest. In this paper, we present a hierarchical procedure for bridging the gap between atomistic and macroscopic modeling passing through mesoscopic simulations. In particular, we will discuss the concept of multiscale modeling, and present examples of applications of multiscale procedures to polymer–organoclay nanocomposites. Examples of application of multiscale modeling to immiscible polymer blends and polymer–carbon nanotubes systems will also be presented. © 2006 Elsevier B.V. All rights reserved.
103 citations
TL;DR: The predicted results obtained with Nanotools for density, thermal conductivity, surface tension, gas permeability, and Young modulus are in good agreement with the relevant experimental data, thus paving the way for the use of Nanotool in the current design of new TPUs for advanced applications.
12 citations
TL;DR: This work describes the application of multiscale molecular modeling techniques for the choice of PNC materials for aerospace applications and the results are obtained in the framework of the European project Multi-scale Composite Material Selection Platform.
8 citations
01 Jan 2018
TL;DR: In this article, a bottom-up strategy for multiscale studying of clay is presented, where the structure of interlayer species in hydrated clay minerals were systematically studied by molecular dynamics simulation (MD) at microscale and larger hydrated Clay mineral systems were simulated by dissipative particle dynamics (DPD) at mesoscale.
Abstract: Greater demands are being placed on studying the mechanical properties of clay under high stress (>1 MPa) by growing construction of deep underground engineering (>500 m). Moreover, as a kind of porous media, the clay particle properties span a wider range. Consequently, in this work, we present a new bottom-up strategy for multiscale studying of clay. At microscale, the structure of interlayer species in hydrated clay minerals were systematically studied by molecular dynamics simulation (MD). Further by mapping the interaction parameters from MD results, larger hydrated clay mineral systems were simulated by dissipative particle dynamics (DPD) at mesoscale. The morphology and the structure of system at microscale and mesoscale were finally used as evidences to reveal the basic mechanisms of mechanical response for clay under high stress by theoretical analysis at the macroscale. As a message-passing approach, the force filed (FF) parameters of this bottom-up multiscale method are rationalistic and have definite physical meaning. The strategy suggested here provides a new though for the multiscale study of geotechnical materials.
References
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TL;DR: In this article, the authors employed numerical simulations to study the Brownian motion of a bead-rod polymer chain dissolved in a solvent and derived an alternative formula for the stress which only contains O(1) contributions, thereby improving the quality of the statistics.
Abstract: Numerical simulations are employed to study the Brownian motion of a bead-rod polymer chain dissolved in a solvent. An investigation is conducted of the relaxation of the stress for an initially straight chain as it begins to coil. For a numerical time step δt in the simulations, conventional formulae for the stress involve averaging large ±O(1/(δt)1/2) contributions over many realizations, in order to yield an O(1) average. An alternative formula for the stress is derived which only contains O(1) contributions, thereby improving the quality of the statistics. For a chain consisting of n rods in a solvent at temperature T, the component of the bulk stress along the initial chain direction arising from tensions in the rods at the initial instant is kT^×n(13n2+n+23). Thus the bead-rod model yields results very different from other polymer models, such as the entropic spring of Flory (1969), which would assign an infinite stress to a fully aligned chain. For rods of length l and beads of friction factor ζ^ the stress decays at first on O(ζ^l^2/kT^×1/n2) time scales. On longer time scales, this behaviour gives way to a more gradual stress decay, characterized by an O(kT^×n) stress following a simple exponential decay with an O(kT^/ζ^l^2×1/n2) rate. Matching these two limiting regimes, a power law decay in time t is found with stress O(kT^×n2×(kT^t^/ζ^l^2)−1/2). The dominant physical processes occurring in these separate short, long and intermediate time regimes are identified.
100 citations
TL;DR: In this article, a hierarchical procedure for bridging the gap between atomistic and macroscopic modeling passing through mesoscopic simulations is presented, and examples of applications of multiscale procedures to polymer-organoclay nanocomposites are discussed.
99 citations
"Nano tools for macro problems: mult..." refers methods in this paper
...For passing to atomistic to mesoscale simulations, one can use a traditional approach based on the estimation of the characteristic ratio, the Kuhn length, and the Flory-Huggins interaction parameter.[39] This approach for determining the input parameters for mesoscale simulation is based on the following information: (1) the bead Composite Interfaces 383...
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TL;DR: In this paper, the authors used electron microscopy photomicrographs to assess whether ABS/MMT nanocomposite behavior can be adequately modeled using the simpler SAN/MCT system.
95 citations
"Nano tools for macro problems: mult..." refers methods or result in this paper
...This reasoning allowed us to conclude that, in full accordance with mesoscale simulations [43] and experimental evidences [44] exfoliation takes place only partially....
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...Young’s modulus for ABS–MMT nanocomposite and its comparison with experimental data [44]....
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TL;DR: In this article, a new class of phenomenological mesoscopic models to simulate the phase separation dynamics in three dimensional complex liquids, based on dynamic density functional methods, are described. But the results of the simulation of the microphase behaviour of aqueous PL64 solutions are mainly done within ESPRIT research projects funded by the European Union.
Abstract: We describe a new class of phenomenological mesoscopic models to simulate the phase separation dynamics in three dimensional complex liquids, based on dynamic density functional methods. These models are generalizations of time-dependent Ginzburg–Landau models and contain a molecular description of the liquids in the free energy functional. Possible applications are in process industries (HIPS, paints, detergents, surfactants,…), petroleum industries (oil recovery), pharmaceutical industries (drug delivery) and consumer product industries (food processing, cosmetics). We show the results of the simulation of the microphase behaviour of aqueous PL64 solutions. The work described here was mainly done within ESPRIT research projects funded by the European Union.
85 citations
"Nano tools for macro problems: mult..." refers background in this paper
...[16,17] Typical results of mesoscale simulation are the morphology and the structure of the matter at nanoscale level at the desired conditions of temperature, composition, and shear....
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...Mesodyn and DPD mesoscale theory and simulation protocols are fully described in the literature.[16,17] The traditional approach described above can be enhanced and improved by considering the detailed structure at the polymer–nanofiller interface....
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TL;DR: In this paper, the structural evolution of a thin film of polymer blends placed between the solid substrate and free surface was studied using the dynamic density functional method, and various types of structural instabilities such as the spinodal wave and the roughening of the free surface due to droplet formation were observed.
Abstract: Using the dynamic density functional method, we studied the structural evolution of a thin film of polymer blends placed between the solid substrate and free surface. We observed various types of structural instabilities such as the spinodal wave and the roughening of the free surface due to droplet formation. We proposed a simple theoretical argument based on the Neumann triangle condition among the interfacial tensions to construct a phase diagram for the instability of the free surface and confirmed this by a series of dynamic density functional simulations.
83 citations