Feed

Titolo: On the DPD Parameter Estimation from Atomistic / Quantum Mechanics Information

Titolo: The role of Multiscale Modeling in Horizon 2020

Titolo: Multiscale molecualr modeling for the design of materials in the nano-bio-based economy.

Titolo: Nano Tools For Macro Problems: Multiscale Molecular Modeling For Nano-Bio-Tecnology

Titolo: Highly grafted polystyrene/polyvinylpyridine polymer gold nanoparticles in a good solvent: effects of chain length and composition
Abstract: In this work, the structural features of spherical gold nanoparticles (NPs) decorated with highly grafted poly(styrene) (PS), poly(vinylpyridine) (PVP) and PS–PVP diblock copolymer brushes immersed in a good solvent are investigated by means of Dissipative Particle Dynamics (DPD) simulations as a function of grafted chain length and of homopolymer and copolymer chain composition. For NPs grafted either by PS or PVP homopolymer brushes (selected as a proof of concept), good agreement between the Daoud–Cotton theory, experimental evidence, and our DPD simulations is observed in the scaling behavior of single chain properties, especially for longer grafted chains, and in brush thickness prediction. On the other hand, for grafted chain lengths comparable to NP dimensions parabolic-like profiles of the end-monomer distributions are obtained. Furthermore, a region of high concentration of polymer segments is observed in the monomer density distribution for long homopolymers. In the case of copolymer-decorated NPs, the repulsion between PS and PVP blocks is found to substantially influence the radius of gyration and the shape of the end-monomer distribution of the relevant polymer shell. Moreover, for diblock chains, the un-swollen region is observed to be thinner (and, correspondingly, the swollen layer thicker) than that of a NP modified with a homopolymer of the same length. Finally, the lateral segregation of PS and PVP blocks is evidenced by our calculations and a detailed analysis of the corona behavior is reported, thus revealing the key parameters in controlling the surface properties and the response of diblock copolymer modified nanoparticles.

Titolo: Grand canonical Monte Carlo simulations for VOCs adsorption in non-polar zeolites

Titolo: Materials by design: multiscale molecular modeling for the design of nanostructured membranes
Abstract: The fast development of digitalization and computational science is opening new possibilities for a rapid design of new materials. Computational tools coupled with focused experiments can be successfully used for the design of new nanostructured materials in different sectors, including membrane engineering. Accordingly, in this Chapter, we present the application of a multiscale molecular simulation protocol for predicting gas transport properties in polymeric nanocomposite membranes constituted by titania (TiO2) nanoparticles dispersed in thermoplastic polyurethanes (TPUs). The Chapter starts with a general introduction on the future of computational tools for the design of new materials and introduces the paradigm underlying of multiscale molecular modelling. It then continues with the description of the multiscale (i.e., atomistic, mesoscale and finite element calculations) computational recipe developed ad hoc for the prediction of different gas permeation and diffusion in TPU/TiO2 nanocomposite membranes. Finally, the comparison of in silico and experimental results on these systems is reported and discussed. The quality of the agreement obtained between virtual and real data for such complex systems indeed confirms the validity of computational tools for the design and transport property prediction of nanocomposite membranes for gas treatment.

Titolo: Cationic Dendrimers for siRNA Delivery: Computational Approaches for Characterization
Abstract: Nowadays, computer simulations have been established as a fundamental tool in the design and development of new dendrimer-based nanocarriers for drug and gene delivery. Moreover, the level of detail contained in the information that can be gathered by performing atomistic-scale simulations cannot be obtained with any other available experimental technique. In this chapter we describe the main computational toolbox that can be exploited in the different stages of novel dendritic nanocarrier production-from the initial conception to the stage of biological intermolecular interactions.

Titolo: Activity coefficients at infinite dilution by gas-liquid chromatograpy. 1. Hydrocarbons and n-chloroparaffines in organic solvents.

Titolo: Opportunities and challenges from HPC and research