Theoretical and computational condensed matter physics

Our group deals with the computational study of hard and soft matter at the nanoscale

Interaction between synthetic nanomaterials and biological membranes

The last two decades have been characterized by an extraordinary growth in the production and commercialization of nano-sized materials. Carbon, metal and polymer nanoparticles offer unprecedented opportunities in many fields of technology, ranging from catalysis to biomedicine. Yet, their production and use might also imply some environmental and biological risks. One of the most relevant processes for the toxicity of nanomaterials is their interaction with cell membranes. Biological membranes are the first barrier encountered by any particle entering an organism. The interaction of nanoparticles with biological membranes is therefore of paramount importance to understand the molecular basis of the biological effects of nanomaterials.

A multiscale computational approach, based on atomistic or coarse-grained models, can shed light on the molecular mechanisms of interaction between synthetic nanomaterials and biological membranes. Our research group, in collaboration with the group of Luca Monticelli (INSERM/CNRS, Lyon), studies the interaction between plastic or metal nanoparticles and model lipid membranes.

gold nanoparticle
A monolayer-protected gold nanoparticle entering the core of a lipid bilayer.

Metal nanoalloys: structure, thermodynamics and kinetics

Nanoalloys are nanometer-sizes metal nanoparticles composed by two or more metal species. Nanoalloy properties, catalytic and optical in particular, make them interesting for a variety of applications, ranging from the development of efficient and low-cost catalyzers to the production of light-responsive coatings. Nanoalloy properties are driven by the atomic structure and chemical ordering of the metal components. We investigate the structural and chemical properties of nanoalloys by means of Global Optimization tools, and we study their thermodynamic behavior via Molecular Dynamics and enhanced sampling techniques.

AG Particle
A silver-nickel nanoparticle deposited on an oxide surface

Aggregation of colloidal nanoparticles

Ceramic materials are obtained via precipitation of colloidal suspension. The process leads to the formation of disordered, highly porous gels or to the sedimentation of crystalline grains, depending on the experimental conditions. We model, by means of brownian dynamics and stochastic rotation dynamics, the aggregation process in binary colloidal system with the aim to identify the conditions leading to the formation of ordered, stable colloidal crystals. By means of advanced sampling techniches such as Metadynamics, we are able to study the mechanisms of solid-solid transitions in colloidal crystals.

colloidal nanoparticles

Selected publications

Geometric Structure and Chemical Ordering of Large AuCu Clusters: A Computational Study

Jing-Qiang Goh, Jaakko Akola and Riccardo Ferrando, J. Phys. Chem C, 2017, 121 (20), 10809-10816

Au Nanoparticles in Lipid Bilayers: A Comparison between Atomistic and Coarse-Grained Models

Sebastian Salassi, Federica Simonelli, Davide Bochicchio, Riccardo Ferrando , and Giulia Rossi, J. Phys. Chem C, 2017, 121 (20), 10927-10935

Combining shape-changing with exchange moves in the optimization of nanoalloys

Giulia Rossi and Riccardo Ferrando, Computational and Theoretical CHemistry, 2017, 1107, 66-73

Gold nanoparticles in model biological membranes: A computational perspective

Giulia Rossi and Luca Monticelli, Biochimica Et Biophysica Acta-Biomembranes, 2016, 1858, 2380-2389

Structures and segregation patterns of Ag-Cu and Ag-Ni nanoalloys adsorbed on MgO(001)

D. Bocchichio, R. Ferrando, E. Panizon, G. Rossi, J. Phys.: Condens. Matter, 2016, 28

Simulating the interaction of lipid membranes with polymer and ligand-coated nanoparticles

Giulia Rossi and Luca Monticelli, Advances in Physics: X, 2016, 1:2, 276-296

Calculating the free energy of transfer of small solutes into a model lipid membrane: comparison between Metadynamics and Umbrella Sampling

D. Bochicchio, E. Panizon, R. Ferrando, L. Monticelli, and G. Rossi, The Journal of Chemical Physics, 2015, 143, 144108

Monolayer-Protected Anionic Au Nanoparticles Walk into Lipid Membranes Step-by-Step

F. Simonelli, D. Bocchichio, R. Ferrando and G. Rossi, The Journal of Physical Chemistry Letters, 2015, 6, 3175-3179

MARTINI coarse-grained models of polyethylene and polypropylene

E. Panizon, D. Bochicchio, L. Monticelli and G. Rossi, JPCB, 2015, 119, 8209-8216

Metastability of the atomic structures of size-selected gold nanoparticles

D. M. Wells, G. Rossi, R. Ferrando and R. E. Palmer, Nanoscale, 2015, 7, 6498-6503

Modelling the effect of nano-sized polymer particles on the properties of lipid membranes

G. Rossi and L. Monticelli, J. Phys.: Condens. Matter, 2014, 26

Hydrophobic compounds reshape membrane domains

J. Barnoud, G. Rossi, S. J. Marrink and L. Monticelli, PLOS CB, 2014

Chemical ordering in magic-size AgPd nanoparticles

D. Bochicchio, E. Panizon, G. Rossi and R. Ferrando, Physical Chemistry Chemical Physics, 2014, 16, 26478

Tuning the structure of nanoparticles by small concentrations of impurities, to appear on Chemistry of Materials

E. Panizon, D. Bochicchio, G. Rossi and R. Ferrando, Chemistry of Materials, 2014, 26, 3354

Polystyrene nanoparticles perturb lipid membranes

G. Rossi, J. Barnoud and L. Monticelli , J. Phys. Chem. Lett., 2014, 5, 241

Lipid membranes as solvent for carbon nanoparticles

J. Barnoud, G. Rossi and L. Monticelli, Phys. Rev. Lett., 2014, 112, 068102