Journal ArticleDOI
Nano tools for macro problems: multiscale molecular modeling of nanostructured polymer systems
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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...read more
Citations
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Journal ArticleDOI
A Review of Multiscale Computational Methods in Polymeric Materials
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.
Multiscale modeling for polymer systems of industrial interest
Maurizio Fermeglia,Sabrina Pricl +1 more
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.
Journal ArticleDOI
MoDeNa Nanotools: An integrated multiscale simulation workflow to predict thermophysical properties of thermoplastic polyurethanes
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.
Journal ArticleDOI
Multimodel approach for accurate determination of industry-driven properties for Polymer Nanocomposite Materials
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.
Book ChapterDOI
A New Bottom-Up Strategy for Multiscale Studying of Clay Under High Stress
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.
References
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Journal ArticleDOI
Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
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.
Journal ArticleDOI
Lattice boltzmann method for fluid flows
Shiyi Chen,Gary D. Doolen +1 more
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.
Journal ArticleDOI
Dissipative particle dynamics : bridging the gap between atomistic and mesoscopic simulation
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.
Journal ArticleDOI
Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics
PJ Hoogerbrugge,J.M.V.A. Koelman +1 more
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.
Journal ArticleDOI
Poly(amidoamine) (PAMAM) dendrimers: from biomimicry to drug delivery and biomedical applications
Roseita Esfand,Donald A. Tomalia +1 more
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.