Multimodel approach for accurate determination of industry-driven properties for Polymer Nanocomposite Materials

Wed, 06/29/2022 - 05:51 By Anonymous

Titolo: Multimodel approach for accurate determination of industry-driven properties for Polymer Nanocomposite Materials
Abstract: The need for effective and efficient design and production of sophisticated materials with advancedperformances on a competitive time scale is strongly driving the integration of material modelingand simulation techniques into material selection decision processes. Specifically, for complex struc-tural materials such as polymer-based nanocomposites (PNCs), there is a strong industrial demand forchemistry/physics-based models and modeling workflows able to predict relevant material properties inan accurate and reliable way. Under this perspective, in this work we describe the application of multiscalemolecular modeling techniques for the choice of PNC materials for aerospace applications. The resultsare obtained in the framework of the European project Multi-scale Composite Material Selection Platformwith a Seamless Integration of Materials Models and Multidisciplinary Design Framework (COMPOSELECTOR), funded by the European Commission within the H2020 call Advancing the integration of materialsmodeling in business processes to enhance effective industrial decision making and increase competitiveness.

Bridging the gap across scales: Coupling CFD and MD/GCMC in polyurethane foam simulation

Wed, 06/29/2022 - 05:51 By Anonymous

Titolo: Bridging the gap across scales: Coupling CFD and MD/GCMC in polyurethane foam simulation
Abstract: This work presents a multi-scale approach to reacting and expanding polyurethane (PU) foams modeling and simulation. The modeling strategy relies on two pillars: an atomistic model (molecular dynamics (MD)/Grand Canonical Monte Carlo (GCMC)) that provides liquid mixture density and reactant solubility and a continuum model (CFD) in which the expansion characteristics of the foam is modeled exploiting the results of the atomistic simulations. The resulting coupled model is validated for two different PU systems applied in four batches with chemical and physical blowing agents. The results demonstrate the efficacy and reliability of the developed model in the simulation of different PU foam properties such as apparent density and temperature evolutions.

Integrated process of design, synthesis and physicochemical characterization of nanovectors for active drug delivery: the cyclodextrin-folate-bioconjugate example

Wed, 06/29/2022 - 05:51 By Anonymous

Titolo: Integrated process of design, synthesis and physicochemical characterization of nanovectors for active drug delivery: the cyclodextrin-folate-bioconjugate example

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