Rational design of nanoparticle/monomer interfaces: a combined computational and experimental study of in situ polymerization of silica based nanocomposites

Abstract

Methylmethacrylate monomers/silica nanoparticles interfaces are investigated using simulations and experiments. This allowed to understand and to control interfaces structures. On this basis, an improved in situ polymerization process is proposed.

Simulation of self-heating process on the nanoscale: a multiscale approach for molecular models of nanocomposite materials

“…To further corroborate the proposed modelling strategy and to increase the number of comparisons (especially in the 60-100 voltage range), experimental data are also collected in this work and very nice agreement with computed results is obtained also in this case. Thanks to the size and timescale reached by using the hybrid particle-eld (h-PF) molecular simulations [85][86][87][88][89][90][91] which allow to explicitly describe the polymeric matrix, we obtained CNTs assemblies (dendritic structures) that are geometrically compatible with experimental hypotheses, and power law exponents in agreement with experimental measurements. 84 The proper simulation of the electrical properties is the main ingredient for the Joule effect simulation, since the calculation of the conductivities, along with the dependance on the morphology and ller concentration, is the key starting point for an accurate Joule heating calculation.…”

All-Atom Model of Atactic 2-Vinyl Pyridine Polymer: Structural Properties Investigation by Molecular Dynamics Simulations

“…Hybrid PF-MD approach.-The hybrid PF-MD approach employed in this work has been widely validated and successfully employed in many previous works 25,[33][34][35][36] to relax polymer melt systems of both atomistic and coarse-grained models, and to set-up models of polymer composite materials. Only a brief description of such method will be given here, while the full description can be found in Ref.…”

“…20 In this study, we propose an all-atom model of P2VP, based on the OPLS-AA. 21 We have chosen to base our model on the well-known OPLS-AA force field because of its high adaptability to include and combine other organic molecules, [21][22][23] polymer models, [24][25][26][27][28][29] nanoparticles and other possible interfaces 30,31 which represents the common employment of the P2VP technological applications. In particular, equilibrated melt configurations were successfully obtained by applying a procedure, based on the hybrid particle-field molecular dynamics (PF-MD) approach which is described in our previous works.…”

On the calculation of the potential of mean force between atomistic nanoparticles

“…However, for interparticle distances higher than 0.3 nm (see Ref. [42]), the hydrogen bond can not take place, this giving rise to the shoulder observed in the PMF. These effects are not observed for smaller silica NPs, since they are given by surface interactions and therefore are unfavoured if the number of atoms lying on the particles surface decreases.…”