Multiscale modeling and simulation of polymer nanocomposites
TL;DR: In this article, a review of the recent advances in the fundamental understanding of polymer nanocomposites reinforced by nanofillers is presented, including the thermodynamics and kinetics of formation, molecular structure and dynamics, morphology, processing behaviors, and mechanical properties.
About: This article is published in Progress in Polymer Science.The article was published on 2008-02-01. It has received 598 citations till now. The article focuses on the topics: Multiscale modeling & Polymer nanocomposite.
Citations
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01 Nov 2011TL;DR: In this paper, the authors introduce colloid science and rheology, and present an overview of colloid physics and its applications in viscoelastic media. But they do not discuss the role of non-spherical particles.
Abstract: 1. Introduction to colloid science and rheology 2. Hydrodynamic effects 3. Brownian hard spheres 4. Stable colloidal suspensions 5. Non-spherical particles 6. Weakly flocculated suspensions 7. Thixotropy 8. Shear thickening 9. Rheometry of suspensions 10. Suspensions in viscoelastic media 11. Advanced topics.
792 citations
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TL;DR: In this article, a review of the existing major analytical approaches dealing with material properties modeling is presented, with a focus on some recent advances in numerical methodology that are able to predict more accurately and efficiently the effective physical properties of multiphase materials with complex internal microstructures.
Abstract: Theoretical prediction of effective properties for multiphase material systems is very important not only to analysis and optimization of material performance, but also to new material designs. This review first examines the issues, difficulties and challenges in prediction of material behaviors by summarizing and critiquing the existing major analytical approaches dealing with material property modeling. The focus then shifts to some recent advances in numerical methodology that are able to predict more accurately and efficiently the effective physical properties of multiphase materials with complex internal microstructures. A random generation-growth algorithm is highlighted for reproducing multiphase microstructures, statistically equivalent to the actual systems, based on the geometrical and morphological information obtained from measurements and experimental estimations. Then a high-efficiency lattice Boltzmann solver for the corresponding governing equations is described which, while assuring energy conservation and the appropriate continuities at numerous interfaces in a complex system, has demonstrated its numerical power in yielding accurate solutions. Various applications are provided to validate the feasibility, effectiveness and robustness of this new methodology by comparing the predictions with existing experimental data from different transport processes, accounting for the effects due to component size, material anisotropy, internal morphology and multiphase interactions. The examples given also suggest even wider potential applicability of this methodology to other problems as long as they are governed by the similar partial differential equation(s). Thus, for given system composition and structure, this numerical methodology is in essence a model built on sound physics principles with prior validity, without resorting to ad hoc empirical treatment. Therefore, it is useful for design and optimization of new materials, beyond just predicting and analyzing the existing ones.
585 citations
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TL;DR: The present review aims to summarize the recent advances in the fundamental and application understanding of ILs, and introduces the structures and properties of typical ILs.
Abstract: Ionic liquids (ILs) offer a wide range of promising applications because of their much enhanced properties. However, further development of such materials depends on the fundamental understanding of their hierarchical structures and behaviors, which requires multiscale strategies to provide coupling among various length scales. In this review, we first introduce the structures and properties of these typical ILs. Then, we introduce the multiscale modeling methods that have been applied to the ILs, covering from molecular scale (QM/MM), to mesoscale (CG, DPD), to macroscale (CFD for unit scale and thermodynamics COSMO-RS model and environmental assessment GD method for process scale). In the following section, we discuss in some detail their applications to the four scales of ILs, including molecular scale structures, mesoscale aggregates and dynamics, and unit scale reactor design and process design and optimization of typical IL applications. Finally, we address the concluding remarks of multiscale strat...
517 citations
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TL;DR: A bottom-up, multiscale modeling approach is presented to carry out high-fidelity virtual mechanical tests of composite materials and structures and the roadmap for the extension of the current strategy to include functional properties and processing into the simulation scheme is delineated.
Abstract: A bottom-up, multiscale modeling approach is presented to carry out high-fidelity virtual mechanical tests of composite materials and structures. The strategy begins with the in situ measurement of the matrix and interface mechanical properties at the nanometer-micrometer range to build up a ladder of the numerical simulations, which take into account the relevant deformation and failure mechanisms at different length scales relevant to individual plies, laminates and components. The main features of each simulation step and the information transferred between length scales are described in detail as well as the current limitations and the areas for further development. Finally, the roadmap for the extension of the current strategy to include functional properties and processing into the simulation scheme is delineated.
315 citations
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TL;DR: In this paper, a review of the wear and scratch properties of polymer nanocomposites is presented, focusing on their wear (in dry sliding and unlubricated conditions) and scratch damage, showing that it is not valid to assume that nano-fillers always improve wear/scratch (and friction) properties.
Abstract: It is realized that the addition of a small percentage of rigid nanoparticles to polymers significantly improves many of their mechanical properties, especially stiffness and strength. Such improvements are often attributed to the availability of large numbers of nanoparticles with huge interfacial areas compared to their macro- and micro-scale counterparts. In particular, from the tribological viewpoint, the small size of nanoparticles with homogenous dispersion in the matrix and good interfacial adhesion between nanoparticles and matrix are thought to be necessary requirements for a polymer nanocomposite. Material removal will be less since the nano-additives have similar sizes to the segments of surrounding polymer chains. Despite these positive effects due to the addition of nanoparticles, there are still some critical questions that are unanswered. Here, we review the fundamentals, recent progress and advances that have been made on the tribological aspects of polymer nanocomposites, particularly focusing on their wear (in dry sliding and unlubricated conditions) and scratch damage. The review shows that (a) it is not valid to assume that nano-fillers always improve wear/scratch (and friction) properties; and (b) material properties like modulus, hardness, fracture toughness or extent of wear rate or scratch penetration depth are not the sole indicators to compare and/or rank candidate materials. Several facets of wear/scratching or material response to the sliding processes require thorough understanding in order to determine parameters that control the surface integrity and material removal from polymer nanocomposites. This review also shows the apparent contradictions and false impressions on several material systems in many studies owing to poor characterizations of polymer nanocomposites and lack of quantitative descriptions of the observed phenomena.
249 citations
References
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TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.
Abstract: A general method, suitable for fast computing machines, for investigating such properties as equations of state for substances consisting of interacting individual molecules is described. The method consists of a modified Monte Carlo integration over configuration space. Results for the two‐dimensional rigid‐sphere system have been obtained on the Los Alamos MANIAC and are presented here. These results are compared to the free volume equation of state and to a four‐term virial coefficient expansion.
35,161 citations
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11 Feb 1988TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Abstract: Introduction Statistical mechanics Molecular dynamics Monte Carlo methods Some tricks of the trade How to analyse the results Advanced simulation techniques Non-equilibrium molecular dynamics Brownian dynamics Quantum simulations Some applications Appendix A: Computers and computer simulation Appendix B: Reduced units Appendix C: Calculation of forces and torques Appendix D: Fourier transforms Appendix E: The gear predictor - corrector Appendix F: Programs on microfiche Appendix G: Random numbers References Index.
21,073 citations
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TL;DR: In this article, a general approach for multilayers by consecutive adsorption of polyanions and polycations has been proposed and has been extended to other materials such as proteins or colloids.
Abstract: Multilayer films of organic compounds on solid surfaces have been studied for more than 60 years because they allow fabrication of multicomposite molecular assemblies of tailored architecture. However, both the Langmuir-Blodgett technique and chemisorption from solution can be used only with certain classes of molecules. An alternative approach—fabrication of multilayers by consecutive adsorption of polyanions and polycations—is far more general and has been extended to other materials such as proteins or colloids. Because polymers are typically flexible molecules, the resulting superlattice architectures are somewhat fuzzy structures, but the absence of crystallinity in these films is expected to be beneficial for many potential applications.
9,593 citations
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01 Jan 2001
TL;DR: In this paper, the physics behind molecular simulation for materials science is explained, and the implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.
Abstract: From the Publisher:
This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. Since a wide variety of computational tools exists, the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed.
6,901 citations
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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