Related papers: Molecular Modelling Combined with Advanced Chemist…
Water dispersed graphene oxide sheets were used to prepare graphene-polyethylenglycol diacrylate resin composites by photopolymerization. It was found that graphene sheets undergo excellent morphological distribution within the resin…
Technologically useful and robust graphene-based interfaces for devices require the introduction of highly selective, stable, and covalently bonded functionalities on the graphene surface, whilst essentially retaining the electronic…
Graph transformation formalisms have proven to be suitable tools for the modelling of chemical reactions. They are well established in theoretical studies and increasingly also in practical applications in chemistry. The latter is made…
Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…
Quantum confinement of graphene carriers is an effective way to engineer its properties. It is commonly realized through physical edges that are associated with the deterioration of mobility and strong suppression of plasmon resonances.…
This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…
Accumulative Roll Bonding(ARB) process was used to develop few-layer graphene nano platelets reinforced aluminum matrix (GNPs/Al) composite in the form of sheets. Annealed Al sheets were ARB processed up to 6 pass along with coating of…
Graphene is one of the most researched two dimensional (2D) material due to its unique combination of mechanical, thermal and electrical properties. Special 2D structure of graphene enables it to exhibit a wide range of peculiar material…
Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…
Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its…
Graphene, a two-dimensional (2D) material with unique electronic properties, appears to be an ideal object for the application of surface-science methods. Among them, a family of scanning probe microscopy methods (STM, AFM, KPFM) and the…
Chemically derived graphene sheets were found to self-assemble onto patterned gold structures via electrostatic interactions between noncovalent functional groups on GS and gold. This afforded regular arrays of single graphene sheets on…
In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…
Polystyrene-based phosphorene nanocomposites were prepared by a solvent blending procedure allowing the embedding of black phosphorus (BP) nanoflakes in the polymer matrix. Raman spectroscopy, X Ray Diffraction and TEM microscopy were…
An efficient route to synthesize macroscopic amounts of graphene is highly desired and a bulk characterization of such samples, in terms of the number of layers, is equally important. We present a Raman spectroscopy-based method to…
Models for finite-rate-chemistry in underresolved flows still pose one of the main challenges for predictive simulations of complex configurations. The problem gets even more challenging if turbulence is involved. This work advances the…
The introduction of graphene-related materials (GRMs) in carbon fibre-reinforced polymers (CFRP) has been proved to enhance their mechanical and electrical properties. However, methodologies to produce the 3-phase materials (multiscale…
Graphene functionalized with catalytic transition metals offers high-performance gas sensing by coupling graphene's exceptional electronic transport properties with the metal's catalytic activity, yet the atomistic relationships connecting…
High quality epitaxial graphene films can be applied as templates for tailoring graphene-substrate interfaces that allow for precise control of the charge carrier behavior in graphene through doping and many-body effects. By combining…
We introduce an explorative active learning (AL) algorithm based on Gaussian process regression and marginalized graph kernel (GPR-MGK) to explore chemical space with minimum cost. Using high-throughput molecular dynamics simulation to…