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.
Abstract: In this work we describe and assess the performance of Nanotools , a feature of the MoDena software we are currently developing in the framework of a granted EU project devoted to the implementation of a multiscale modeling environment for nanomaterials and systems by design. Specifically, Nanotools integrates multi-step computational procedures based on atomistic molecular dynamics and Monte Carlo simulations for the estimation of major thermophysical properties of thermoplastic polyurethanes (TPUs). 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 Nanotools 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.
Abstract: The need for effective and efficient design and production of sophisticated materials with advanced performances on a competitive time scale is strongly driving the integration of material modeling and simulation techniques into material selection decision processes. Specifically, for complex structural materials such as polymer-based nanocomposites (PNCs), there is a strong industrial demand for chemistry/physics-based models and modeling workflows able to predict relevant material properties in an accurate and reliable way. Under this perspective, in this work we describe the application of multiscale molecular modeling techniques for the choice of PNC materials for aerospace applications. The results are obtained in the framework of the European project Multi-scale Composite Material Selection Platform with a Seamless Integration of Materials Models and Multidisciplinary Design Framework (COMPOSELECTOR), funded by the European Commission within the H2020 call Advancing the integration of materials modeling in business processes to enhance effective industrial decision making and increase competitiveness.
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, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
Abstract: We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems. In addition it permits the application of density-functional theory to much larger systems than previously feasible. The new technique is demonstrated by the calculation of some static and dynamic properties of crystalline silicon within a self-consistent pseudopotential framework.
8,852 citations
TL;DR: An overview of the lattice Boltzmann method, a parallel and efficient algorithm for simulating single-phase and multiphase fluid flows and for incorporating additional physical complexities, is presented.
Abstract: We present an overview of the lattice Boltzmann method (LBM), a parallel and efficient algorithm for simulating single-phase and multiphase fluid flows and for incorporating additional physical complexities. The LBM is especially useful for modeling complicated boundary conditions and multiphase interfaces. Recent extensions of this method are described, including simulations of fluid turbulence, suspension flows, and reaction diffusion systems.
6,565 citations
"Nano tools for macro problems: mult..." refers background in this paper
...Dissipative Particle Dynamics (DPD),[21–23] Lattice Boltzmann (LB),[24] time–dependent Ginzburg–Landau theory,[25] and Dynamic Density Functional Theory (DDFT)....
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TL;DR: In this article, a review of dissipative particle dynamics (DPD) as a mesoscopic simulation method is presented, and a link between these parameters and χ-parameters in Flory-Huggins-type models is made.
Abstract: We critically review dissipative particle dynamics (DPD) as a mesoscopic simulation method. We have established useful parameter ranges for simulations, and have made a link between these parameters and χ-parameters in Flory-Huggins-type models. This is possible because the equation of state of the DPD fluid is essentially quadratic in density. This link opens the way to do large scale simulations, effectively describing millions of atoms, by firstly performing simulations of molecular fragments retaining all atomistic details to derive χ-parameters, then secondly using these results as input to a DPD simulation to study the formation of micelles, networks, mesophases and so forth. As an example application, we have calculated the interfacial tension σ between homopolymer melts as a function of χ and N and have found a universal scaling collapse when σ/ρkBTχ0.4 is plotted against χN for N>1. We also discuss the use of DPD to simulate the dynamics of mesoscopic systems, and indicate a possible problem with...
3,837 citations
Abstract: We present a novel method for simulating hydrodynamic phenomena. This particle-based method combines features from molecular dynamics and lattice-gas automata. It is shown theoretically as well as in simulations that a quantitative description of isothermal Navier-Stokes flow is obtained with relatively few particles. Computationally, the method is much faster than molecular dynamics, and the at same time it is much more flexible than lattice-gas automata schemes.
3,338 citations
TL;DR: This review focuses on crucial properties of biomimetic dendrimers that will broaden the potential for their use as macromolecular vectors in novel drug delivery and biomedical applications.
Abstract: Poly(amidoamine) (PAMAM) dendrimers are the first complete dendrimer family to be synthesized, characterized and commercialized. Based on this extensive activity, they are recognized as a unique new class of synthetic nanostructures. Dendrimers allow the precise control of size, shape and placement of functional groups that is desirable for many life science applications. From this perspective, this review focuses on crucial properties of biomimetic dendrimers that will broaden the potential for their use as macromolecular vectors in novel drug delivery and biomedical applications.
1,480 citations
"Nano tools for macro problems: mult..." refers methods in this paper
...Finally, models of the whole PCN (a box containing 36 single layer and stack clay particles) was modeled with Palmyra using different degrees of exfoliation and different stack dimensions and properties, according to literature data [45,46] and DPD box analysis, respectively....
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