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Development of molecular models of interfaces using a multi-scale hybrid particle-field approach: application to composite materials and biomembranes
(2014-03-07)
The
rule
of
the
interface
in
systems
including
polymer
composites
and
block-‐
copolymer
interacting
with
biomembrane
has
been
investigated
by
computational
approach.
In
particular,
for
the
polymer
composite
investigatio ...
Polymorphism and co-crystalline phases of polymers
(2012-02-04)
Crystalline phases are extremely relevant for properties and applications of many polymeric
materials. In fact, their amount, structure and morphology constitute the main factors controlling
physical properties of fibers, ...
A molecular dymanics view of structure and reactivity
(2011-02-21)
The eld of computer simulations has developed into a very important branch of science providing a guess at
the interactions between molecules to obtain predictions of properties as accurate as required, subject to ...
Transport properties of drug precursor molecules in nanoporous polymers
(2014-02-28)
This PhD thesis is framed in the European project CUSTOM, which aims to develop a small size
device able to detect drug precursors molecules in the air, even when they are just in traces.
The project is part of the European ...
Functionalized Syndiotactic Polystyrene
(2012-02-14)
La sintesi di materiali polimerici da metodo di modificazione, per ottenere le
proprietà desiderate in polimeri, è un argomento importante in chimica dei polimeri e tecnologia. Molto spesso, proprietà desiderate non sono ...
Towards the rational design of new catalysts for organic transformations
(2014-02-28)
The main goal of this PhD thesis has been providing a computational support to the development of
new or better performing catalysts, leading to the synthesis of new materials.
In this context, it is worth remembering that ...
New Technologies in Tires: From Layered Nanofillers to Metathesis Reactions
(2014-03-07)
Tires are annually manufactured in more than one billion of artefacts and the ever increasing demand is on the basis of the efforts in finding new solutions for more performant, sustainable and durable products. This PhD ...
Polymeric aerogels
(2014-03-07)
Aerogels are a unique class of materials characterized by a highly porous network, being attractive for many applications such as thermal and acoustic insulation, capacitors or catalysis.
In more recent years, polymeric ...
Mesoscale Modeling of Carbon Black/Polymer Interfaces: Linking Atomistic and Coarse-Grained Particle-Field Representations
(2020-02-11)
The research activity, described in this Ph. D. thesis, was dedicated to the development of a novel carbon black (CB) primary particle model, with accurate morphology, to be used in coarse-grained (CG) molecular dynamics ...
Towards new catalysts for polymerization of ethylene and copolymerization of ethylene with carbon monoxide: a rational design approach
(2023-03-10)
The steric and the electronic environment are the fundamental parameters that define the
catalytic properties of any active site. For late transition metal catalysts, they determine
polymer molecular weight and branching ...