Coarse graining strategies for the self-assembly of colloidal and polymeric systems

Colloidal and polymeric systems have experienced, in the last decade, a flourishing of novel applications in diverse fields, mostly thanks to the possibility of tuning the interactions at the microscale, leading to the formation of super-molecular constructs that form spontaneously over different time scales. Understanding these self-assembly properties is of vital importance for the modelization of biological matter and for the design of innovative materials. In this endeavour, alongside various theoretical approaches, numerical simulations have been employed extensively, but, even with present-day computing power, a full monomer description of such systems remains out of reach. For this reason, precise and efficient coarse-grained methods are required in order to examine their structural, dynamical and  thermodynamical properties at long time scales. We investigate the self-assembly of different colloidal and polymeric systems, modeling chemical complexity, topological complexity and electrostatic interactions through different level of coarse-graining. In particular, we bring forward three examples: telechelic star polymers[1-3], heterogeneously charged colloids[4,5] (Inverse Patchy Colloids) and DNA constructs (nanostars[6] and dendrimers). In all cases, precise coarse-grained approaches and smart simulation techniques have successfully led to the prediction of self-assembling scenarios which, in some cases, have been also observed experimentally.   

 

 

[1] B. Capone, I. Coluzza, F. LoVerso, C.N. Likos, R. Blaak, Physical Review Letters, 109, no. 23, 238301, (2012).

[2] L. Rovigatti, B. Capone, C.N. Likos, Nanoscale, 8, no. 6, 3288–3295, (2016).

[3] I. C. Gârlea, E. Bianchi, B. Capone, L. Rovigatti, C. N. Likos Current Opinion in Colloid & Interface Science 30, 1 (2017) 

[4] E. Bianchi, P. D.J. van Oostrum, C. N. Likos, G. Kahl, Current Opinion in Colloid & Interface Science, 30, 8-15, (2017).

[5] S. Ferrari, E. Bianchi, G. Kahl, Nanoscale, 9, 1956-1963, (2017). 

[6] E. Locatelli, P. H. Handle, C. N. Likos, F. Sciortino, L. Rovigatti, ACS Nano, 11, 2094–2102, (2017) .

Colloidal and polymeric systems have assumed a paramount role for the community of Soft Matter physicists and material scientists, not only as test ground for equilibrium and non-equilibrium statistical mechanics. Recently, their importance has increased, most and foremost, thanks to the plethora of application in diverse fields, ranging from drug delivery and cancer treatment to novel materials for aerospace industry, food processing and sustainable development. Much of this success is due to the possibility of tuning the interactions between the microscopic constituents of the system, possibly leading to the formation of super-molecular constructs that form spontaneously over different time scales.