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Models and Applications

Polymer Melts and Nanocomposites

"Modeling the structure−property relations of polymeric materials at the atomic level involves the preparation of equilibrated melts of long, entangled chains. High molecular weight polymer chains are very difficult to treat because they are hard to relax. Coarse-graining and reverse-mapping strategies can be implemented to obtain all atom models of polymer melts and polymer/nanoparticles interfaces.


Hybrid Particle Field Coarse-Grained Models of Biological Phospholipids 

"These models have been developed in frame of the hybrid particle–field molecular dynamics technique. This technique employs a special class of coarse-grained models that are gaining popularity because they allow simulations of large scale systems and, at the same time, they provide sufficiently detailed chemistry for the mapping scheme adopted. In parallel applications, due to the low amount of data exchange, the larger the number of processors, the better are the performances of the hybrid particle–field models. This feature makes these models very promising in the exploration of several problems in biophysics.


Biocompatible Synthetic Polymers and Nano-Bio Interfaces

"The interaction mechanisms of drug nanocarriers, carbon nanotube bundles and other nanosized objects with biomembranes is an interesting subject related to both drug delivery and nanosafety.


Multiscale Modeling in Food Science

"A growing interest is devoted to application of soft matter physical chemistry to the investigation of food materials. We are interested on mesoscale and atomic scale modeling of the nucleation and crystallization process of tryglycerides. Among several other interesting phenomena, this process is particularly relevant in the production of chocolate.


Nanoporous Polymers, Aerogels, Nanoporous Materials

"Nanoporous materials based on semicrystalline polymers are very interesting for several applications from water purification to sensor or spectroscopic applications. Several aspects on diffusion and adsorption of gas or solvent molecules in this class of materials are investigated. 


Host Guest Interactions in Molecular Complexes

"Combined NMR (solid state and solution) and Molecular Dynamics studies can reveal complex physico-chemical mechanisms occurring in host-guest molecular complexes.