Research

We use a combination of quantum, atomistic, systematic and generic coarse-grained models to predict and understand thermodynamic, dynamic and structural properties of polymers and soft matter in general

Check our reviews on coarse-graning methods here and here

Full list of publications can be found here

We develop new models for fluids at interfaces.

Check our new pair-wise polarizable models for ions/graphene interface here and our MARTINI model for PEO here

Recent Research Topics

Development of multiscale models to study soft matter aggregation and self-assembly

Polymers are systems where phenomena taking place at different length and time scales (ranging from few picoseconds to microseconds and beyond) are responsible for their global properties. Such scales are also coupled together due to the topology of the chain. Modelling such highly correlated systems is one of the challenges in molecular simulations. We develop new computational models and procedures to couple techniques able to sample only one or few of such scales.

[1] Di Pasquale, R. Gowers, P. Carbone, 2014, J. Comp. Chem., 2014, 35, 1199

[2] N. DiPasquale, P. Carbone, D. Marchisio, A. Barresi, Chem. Eng. Res. Des., 2013, 91, 2275-2290

[3] N. DiPasquale, D. Marchisio, P. Carbone, J. Chem. Phys, 2012, 137, 164111

In-silico fabbrication of graphene-based membrane

Membranes comprising or incorporating graphene or functionalized graphene show remarkable potential for selective uptake of ions and other organic molecules. We, in collaboration with other groups in UoM, are trying to understand the mechanism of transport of such molecules within the graphene capillary and device new methods to control its width.

[1] R. K. Joshi, P. Carbone, F. Chao, V. G. Kravets, H. A . Wu, I. V. Grigorieva, A. K. Geim, R. R. Nair, Science, 2014, 343, 752

Biological activity of synthetic polymers and their interactions with model cell membranes

Vesicles formed by amphiphilic copolymers exhibit good mechanical properties making them very appealing for use as bio-nanodevices when compared with liposomes, which are structurally fragile and cannot circulate in blood over long time periods. However the structure-biological activity of such polymers is not known and their toxicity is difficult to predict. We develop atomistic and coarse-grained models for such polymers to rationalize their behavior.

[1] Nawaz, S et al.. Soft Matter, 2012, 8, 2744

[2] Redhead, M., et al., Pharmaceutical Research, 2012, 29:1908

[3] Nawaz, S.; Carbone, P. J. Phys. Chem. B, 2014,118, 1648

Thermodynamics and kinetics of linear and branched polymers at fluid/fluid interfaces

The prediction of the stability of macromolecules at fluid interfaces is pivotal for many fundamental and technological problems such as self-assembly, polymerization reactions or engineering process. Using atomistic and coarse-grained models we aims at developing a relation between the macromolecule structure and its interfacial stability.

[1] S. Nawaz, P. Carbone,, J. Phys. Chem. B 2011, 115, 42, 12019

[2] D. L. Cheung, P. Carbone, Soft Matter, 2013, 9, 6841

[3] T. Taddese, P. Carbone, D. L. Cheung, Soft Matter, 2015, 11, 81

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