Related papers: Molecular Modelling Combined with Advanced Chemist…
In this study, we investigate both experimentally and computationally the molecular interactions of two distinct polymers with graphene. Our experimental findings indicate that the use of a polymer mixture reduces the transfer induced…
We demonstrate a simple and effective technique for dispersing pristine (unfunctionalized) graphene at high concentrations in a wide range of organic solvents by use of a stabilizing polymer (polyvinylpyrrolidone, PVP). These…
In order to realise the potential of graphene nanocomposites it is vital to control the degree of dispersion and achieve a strong graphene polymer interface. Herein, we developed a facile grafting to functionalisation approach for graphene…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
Graphene is considered an ideal filler for the production of multifunctional nanocomposites; as a result, considerable efforts have been focused on the evaluation and modeling of its reinforcement characteristics. In this work, we modelled…
We propose a 2D graphene structure containing atomic ensemble as a platform for implementing nanoscale enhanced coherent interactions of plasmonic fields with resonant atomic systems. We determine the graphene surface plasmon modes, and the…
The formation of atomic nanoclusters on suspended graphene sheets have been investigated by employing a Molecular dynamics simulation at finite temperature. Our systematic study is based on temperature dependent Molecular dynamics…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…
Successful ways of fully exploiting the excellent structural and multifunctional performance of graphene and related materials are of great scientific and technological interest. New opportunities are provided by the fabrication of a novel…
Graphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. Also, they cost less to synthesize, and they are…
We introduce a simple and efficient algorithm for diffusion in smoothed particle hydrodynamics (SPH) simulations and apply it to the problem of chemical mixing. Based on the concept of turbulent diffusion, we link the diffusivity of a…
The recent discovery of magic angle twisted bilayer graphene (MATBG), in which two sheets of monolayer graphene are precisely stacked to a specific angle, has opened up a plethora of new opportunities in the field of topology,…
Matrix-free nanocomposites made from polymer grafted nanoparticles (PGN) represent a paradigm shift in materials science because they greatly improve nanoparticle dispersion and offer greater tunability over rheological and mechanical…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
A challenging topic in materials engineering is the development of numerical models that can accurately predict material properties with atomistic accuracy, matching the scale and level of detail achieved by experiments. In this regard,…
Graphene covered metal nanoparticles constitute a novel type of hybrid materials, which provide a unique platform to study plasmonic effects, surface-enhanced Raman scattering (SERS), and metal-graphene interactions at the nanoscale. Such a…
The development of nanocomposites relies on structure-property relations, which necessitate multiscale modeling approaches. This study presents a modelling framework that exploits mesoscopic models to predict the thermal and mechanical…
The optical nonlinear effects can provide different advanced electromagnetic functionalities, such as wave mixing and phase conjugation, which can be applied in a variety of new applications. However, these effects usually suffer from…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
The functionalized graphene sheets (FGS)-polyacrylamide (PAM) composite films have been prepared by solution cast technique. The FGS have been synthesized by thermal exfoliation of graphite oxide. Several composites with different weight %…