In silico design of self-assembly nanostructured polymer systems by multiscale molecular modeling

• Autorzy: Laurini Erik , Marson Domenico , Fermeglia Maurizio , Pricl Sabrina

Identyfikatory

DOI

10.5604/01.3001.0013.4795

• Języki publikacji: EN

Abstrakty

EN

The fast development of digitalization and computational science is opening new possibilities for a rapid design of new materials. Computational tools coupled with focused experiments can be successfully used for the design of new nanostructured materials in different sectors, particularly in the area of biomedical applications. This paper starts with a general introduction on the future of computational tools for the design of new materials and introduces the paradigm of multiscale molecular modeling. It then continues with the description of the multiscale (i.e., atomistic, mesoscale and finite element calculations) computational recipe for the prediction of novel materials and structures for biomedical applications. Finally, the comparison of in silico and experimental results on selected systems of interest in the area of life sciences is reported and discussed. The quality of the agreement obtained between virtual and real data for such complex systems indeed confirms the validity of computational tools for the design of nanostructured polymer systems for biomedical applications.

Słowa kluczowe

EN

multiscale molecular modeling; polymer; nanochemistry

PL

wieloskalowe modelowanie molekularne; polimer; nanochemia

• Wydawca: Państwowa Wyższa Szkoła Zawodowa w Tarnowie
• Czasopismo: Science, Technology and Innovation
• Rocznik: 2019
• Tom: Vol. 6, no. 3
• Strony: 1--10
• Opis fizyczny: Bibliogr. 48 poz., rys.

Twórcy

autor

Laurini Erik

• Molecular Biology and Nanotechnology Laboratory – MolBNL@UniTs, University of Trieste, Department of Engineering and Architecture (DEA), Piazzale Europa 1, 34127 Trieste, Italy

autor

Marson Domenico

• Molecular Biology and Nanotechnology Laboratory – MolBNL@UniTs, University of Trieste, Department of Engineering and Architecture (DEA), Piazzale Europa 1, 34127 Trieste, Italy

autor

Fermeglia Maurizio

• Molecular Biology and Nanotechnology Laboratory – MolBNL@UniTs, University of Trieste, Department of Engineering and Architecture (DEA), Piazzale Europa 1, 34127 Trieste, Italy

autor

Pricl Sabrina

• Molecular Biology and Nanotechnology Laboratory – MolBNL@UniTs, University of Trieste, Department of Engineering and Architecture (DEA), Piazzale Europa 1, 34127 Trieste, Italy

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