Multiscale modeling for polymer systems of industrial interest
01 Jan 2006-Vol. 1
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.
Citations
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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.
598 citations
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
TL;DR: In this article, the elastic moduli of graphene sheets and carbon nanotubes were predicted using a linkage between lattice molecular structure and equivalent discrete frame structure. But the results for a graphene sheet show an isotropic behavior, in contrast to limited molecular dynamic simulations.
272 citations
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
TL;DR: The dissipative particle dynamics (DPD) technique is a relatively new mesoscale technique which was initially developed to simulate hydrodynamic behavior in mesoscopic complex fluids as mentioned in this paper.
Abstract: The dissipative particle dynamics (DPD) technique is a relatively new mesoscale technique which was initially developed to simulate hydrodynamic behavior in mesoscopic complex fluids. It is essentially a particle technique in which molecules are clustered into the said particles, and this coarse graining is a very important aspect of the DPD as it allows significant computational speed-up. This increased computational efficiency, coupled with the recent advent of high performance computing, has subsequently enabled researchers to numerically study a host of complex fluid applications at a refined level. In this review, we trace the developments of various important aspects of the DPD methodology since it was first proposed in the in the early 1990's. In addition, we review notable published works which employed DPD simulation for complex fluid applications.
165 citations
References
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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
TL;DR: This Review focuses on the generation of lattice and off-lattice coarse-grained polymer models, whose "monomers" correspond to roughly a chemical repeat unit, from chemically detailed atomistic simulations of the same polymers.
Abstract: Polymers can be theoretically and computationally described by models pertaining to different length scales and corresponding time scales. These models have traditionally been used independently of each other. Recently, considerable progress has been made in systematically linking models of different scales. This Review focuses on the generation of lattice and off-lattice coarse-grained polymer models, whose "monomers" correspond to roughly a chemical repeat unit, from chemically detailed atomistic simulations of the same polymers. Computational methods are described as well as applications to polymers in the melt and in solution. The success of multiscale simulations in solving real-world polymer problems that could not be solved in any other way suggests that they will have an important role to play in the future.
840 citations
01 Jan 2002
TL;DR: To measure an observable quantity in a MD simulation, one must first of all be able to express this observable as a function of the positions and momenta of the particles in the system.
Abstract: Molecular Dynamics (MD) simulations are in many respects very similar to real experiments. In MD, first, sample is prepared, a model system consisting of N particles is selected, and then Newton's equations of motion are solved for the system until the properties of the system no longer change with time. To measure an observable quantity in a MD simulation, one must first of all be able to express this observable as a function of the positions and momenta of the particles in the system. The best introduction to MD simulations is to consider a simple program. To start the simulation, one should assign initial positions and velocities to all particles in the system. The particle positions should be chosen compatible with the structure that one is aiming to simulate. A good MD program requires a good algorithm to integrate Newton's equations of motion. Accuracy for large time steps is more important because the longer the time step that one can use, the fewer evaluations of the forces are needed per unit of simulation time. For most MD applications, Verlet-like algorithms are perfectly adequate. However, sometimes it is convenient to employ a higher-order algorithm.
736 citations
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.
598 citations
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