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2012 (v1)PublicationUploaded on: March 31, 2023
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2010 (v1)Publication
Strutture chirali metalliche di alta simmetria (icosaedrica) sono molto stabili energeticamente in nanoparticelle di AgCu, AgNi, AgCo, AuNi di tipo core-shell. Gli icosaedri chirali diventano più stabili al crescere della taglia della nanoparticella. Primo caso riportato in letteratura di nanoparticelle chirali metalliche della massima...
Uploaded on: March 25, 2023 -
2013 (v1)Publication
Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of special interest in several applications, such as in optics, catalysis, magnetism, and biomedicine. Despite wide interest in applications, the physical factors stabilizing the structures of these nanoparticles are still unclear to a great extent, especially...
Uploaded on: March 27, 2023 -
2013 (v1)Publication
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Uploaded on: March 27, 2023 -
2013 (v1)Publication
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Uploaded on: March 27, 2023 -
2014 (v1)Publication
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Uploaded on: December 2, 2022 -
2015 (v1)Publication
The design of ligand-protected metal nanoparticles (NPs) with biomedical applications relies on the understanding, at the molecular level, of their interactions with cell membranes. Here we study, via unbiased coarse grained molecular dynamics simulations, the kinetics and the thermodynamics of the interaction between anionic ligand-protected...
Uploaded on: April 14, 2023 -
2015 (v1)Publication
The understanding of the interaction of nanoplastics with living organisms is crucial both to assess the health hazards of degraded plastics and to design functional polymer nanoparticles with biomedical applications. In this paper, we develop two coarse-grained models of everyday use polymers, polyethylene (PE) and polypropylene (PP), aimed at...
Uploaded on: April 14, 2023 -
2014 (v1)Publication
By means of a combination of atomistic and density-functional theory calculations it is shown that small changes in composition, achieved by introducing a small percentage of impurities in a matrix nanoparticle, can have drastic effects on its structure even for quite large nanoparticle sizes, containing up to a few thousand atoms. This has the...
Uploaded on: April 14, 2023 -
2016 (v1)Publication
Low-energy geometric structures and segregation patterns of Ag-Cu and Ag-Ni nanoparticles adsorbed on MgO(0 0 1) are searched for by global optimisation methods within an atomistic potential model. Sizes betwen 100 and 300 atoms are considered for several compositions. In all cases, Ag segregates to the nanoparticle surface, so that Cu@Ag and...
Uploaded on: April 14, 2023 -
2014 (v1)Publication
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Uploaded on: April 14, 2023 -
2015 (v1)Publication
We compare the performance of two well-established computational algorithms for the calculation of free-energy landscapes of biomolecular systems, umbrella sampling and metadynamics. We look at benchmark systems composed of polyethylene and polypropylene oligomers interacting with lipid (phosphatidylcholine) membranes, aiming at the calculation...
Uploaded on: April 14, 2023 -
2017 (v1)Publication
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Uploaded on: March 27, 2023 -
2015 (v1)Publication
Brownian dynamics simulations are used to investigate the assembly of attractive colloids whose interaction potential well is periodically changed over time. Our system is composed of spherical, mono-disperse, highly charged, alumina particles whose interactions are modeled by the DLVO theory. The depth of the potential well is periodically...
Uploaded on: April 14, 2023 -
2016 (v1)Publication
The adsorption of colloidal particles from a suspension on a solid surface is of fundamental importance to many physical and biological systems. In this work, Brownian Dynamics simulations are performed to study the aggregation in a suspension of oppositely charged colloidal particles in the presence of an attractive wall. For sufficiently...
Uploaded on: March 27, 2023 -
2016 (v1)Publication
The colloidal route is an important methodology in ceramic processing. A key step of the colloidal route is the aggregation of colloids in suspension. This often involves colloids of different types, in a process which is known as heteroaggregation. Here we review the recent developments in ceramic heteroaggregation, focusing on the physical...
Uploaded on: March 27, 2023 -
2015 (v1)Publication
The behaviour of sheared colloidal suspensions with full hydrodynamic interactions (HIs) is numerically studied. To this end, we use the hybrid stochastic rotation dynamics-molecular dynamics (SRD-MD) method. The shear viscosity of colloidal suspensions is computed for different volume fractions, both for dilute and concentrated cases. We...
Uploaded on: March 27, 2023