This review brings together the state-of-the-art theoretical, experimental, and computational knowledge on reversible assembly of nanoparticles to provide comprehensive guidance for addressing nanoparticle assembly and application challenges.

Molecular dynamics simulations in the isobaric–isothermal ensemble are used to investigate the structure and dynamics of an ionic liquid confined at ambient temperature and pressure in hydroxylated amorphous silica nanopores. The use of the isobaric–isothermal ensemble allows estimating the effect of confinement and surface chemistry on the density of the confined ionic liquid. The structure of the confined ionic liquid is investigated using density profiles and structural order parameters while its dynamics is assessed by determining the mobility and ionic conductivity of the confined phase. Despite the important screening of the electrostatic interactions (owing to the small Debye length in ionic liquids), the local structure of the confined ionic liquid is found to be mostly driven by electrostatic interactions. We show that both the structure and dynamics of the confined ionic liquid can be described as the sum of a surface contribution arising from the ions in contact with the surface and a bulk-like contribution arising from the ions located in the pore centre; as a result, most properties of the confined ionic liquid are a simple function of the surface-to-volume ratio of the host porous material. In contrast, the ionic conductivity of the confined ionic liquid, which is a collective dynamical property, is found to be similar to the bulk. This study sheds light on the complex behaviour of hybrid materials made up of ionic liquid confined in inorganic porous materials.

A novel double phase transfer process was achieved to develop PEG-based targetable nanostructures containing gold nanorods: in the first phase transfer, lipophilic free-CTAB gold nanorods have been obtained, by a straightforward one-step ligand exchange reaction in hydro-alcoholic mixture with thiols, then a second phase transfer was performed to entrap them into PEG-based polymeric nanoparticles

The structural properties of amorphous ${\mathrm{GeTe}}_4$ are studied within the framework of first-principles molecular dynamics combined with density functional theory. Four different theoretical schemes are considered, each one intended to correspond to a distinct structural model. These are obtained by selecting either the PBE (Perdew, Burke, and Ernzerhof) or the BLYP (Becke, Lee, Yang, and Parr) exchange-correlation functionals and, for each one of the two, by disregarding or including van der Waals dispersion forces. Based on the comparison with experimental total structure factor $S\left(k\right)$ and total pair correlation function $g\left(r\right)$, one can infer the quantitative character of such models, thereby extracting information on the underlying structures. We found that the inclusion of the vdW forces improves the predictive power of our approach for the PBE and (to a smaller extent) the BLYP exchange-correlation functionals. Overall, BLYP performs better than PBE in reproducing the available experimental quantities, providing a tetrahedral atomic-scale network profoundly different from the one predicted by PBE, in which tetrahedral and octahedral motifs do coexist. Our work demonstrates that a careful choice of the exchange-correlation functional, combined with the account of van der Waals forces, is crucial to achieve realistic structural predictions for glassy ${\mathrm{GeTe}}_4$.

In this manuscript, classical molecular dynamics simulations (MD) have been applied to study the short and medium range order of very complex vanadium containing glasses with the aim of improving the first microscopic picture of such materials. A rigid ionic force-field has been extended to include the V5+-O, V4+-O and Cu2+-O interatomic pair parameters and tested to reproduce structural properties of known crystal phases with quite good accuracy. Then the structure of Na2O-SiO2, CaO-MgO-Al2O3-SiO2 and Na2O-P2O5 glass compositions in which vanadium is present in the range 1-72 wt% (0.3-60 mol.%) have been fully described in terms of vanadium local structure and Qn distributions. A fairly good agreement was found with experimental data further validating our computational models and providing a computational approach that could be used and extend to investigate in detail the structural information (V-V distances, V-O-V linkages and BO/NBO) directly correlated to macroscopic properties of application interest