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

Laurini Erik, Marson Domenico, Fermeglia Maurizio, Pricl Sabrina

Science, Technology and Innovation

2019

Vol. 6, no. 3

1--10

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.

Elaboration of oxide nanocrystalline powders, microstructure and nanochemistry.

Laher-Lacour F., Kusinski J., Tebtoub M., Petot C., Petot-Ervas G.

Inżynieria Materiałowa

2001

R. XXII, nr 4

524-525

Ultra fine powders were prepared either by freeze-drying (VO2, Y2O3-doped ZrO2, CeO2) or by the alum process (550 and 1650 ppm by wt MgO-doped Al2O3). X-ray diffraction and transmission electron microscopy analysis reveal that the as-prepared particles were well crystallized after thermal decomposition of the precursor. The average crystallite size is a function of the calcination temperature and of the amount of dopant; MgO acting as a grain growth inhibitor of the alumina grains, due likely to the high segregation of Mg at the periphery of the grains shows by XPS analysis.