Journal ArticleDOI
Nano tools for macro problems: multiscale molecular modeling of nanostructured polymer systems
TLDR
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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BookDOI
Multiscale Simulation Methods for Nanomaterials
Richard B. Ross,Sanat Mohanty +1 more
TL;DR: In this paper, Mohanty et al. used order and nanoconfinement to tailor semiconducting polymers and showed that order and Nanoconfinements can be used to construct semiconductor polymers.
Journal ArticleDOI
Dynamic Density Functional Approach to Phase Separation Dynamics of Polymer Systems
TL;DR: In this paper, the authors investigated the slow dynamics of complex domain structures in phase separating polymer systems with the use of the self-consistent field (SCF) dynamic density functional (DDF) technique where the free energy of the system is calculated using the path integral formalism of the polymer chain conformation.
Journal ArticleDOI
Modeling hierarchically structured nanoparticle/diblock copolymer systems
TL;DR: In this article, a molecular modeling approach for predicting the nanostructure of hybrid systems based on AB diblock copolymers and nanoparticles decorated with A, B, or mixed A/B homopolymer ligands is presented.
Journal ArticleDOI
Material modeling platform
TL;DR: A system called “simulation platform” is developed which provides a common user interface for all simulation programs and designed a data format called UDF (User Definable Format), which can be useful for both simulation programmers and simulation users.
Journal ArticleDOI
Scripting approach in hybrid organic–inorganic condensation simulation: the GPTMS proof-of-concept
TL;DR: In this article, a new computational recipe has been developed within Materials Studio® software platform to generate atomistic models of GPTMS crosslinked networks, assuming close proximity as a criterion for crosslinking reaction to occur.