相关论文: Polypeptide A9K at Nanoscale Carbon: Simulation St…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
The interactions between nanoparticles and solvents play a critical role in the formation of complex, metastable nanostructures. However, direct observation of such interactions with high spatial and temporal resolution is challenging with…
Employing grazing-incidence small-angle X-ray scattering (GISAXS) and X-ray reflectivity (XRR), we demonstrate that films composed of polyethylene glycol (PEG)-grafted silver nanoparticles (AgNP) and gold nanoparticles (AuNP), as well as…
Binary metal clusters are of high interest for applications in heterogeneous catalysis and have received much attention in recent years. To gain insights into their structure and composition at the atomic scale, computer simulations can…
Nanoparticles with multiple ligands have been proposed for use in nanomedicine. The multiple targeting ligands on each nanoparticle can bind to several locations on a cell surface facilitating both drug targeting and uptake. Experiments…
Carbon-based tubular materials have sparked a great interest for future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene…
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…
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice…
Polymer composites were manufactured using biocarbon particles as a reinforcing filler to improve the mechanical and thermal properties. However, a detailed examination of dispersion and agglomeration of filler is essential to correlate the…
Amphiphilic polymer co-networks (APCNs) provide a large toolbox for tuning coatings important for applications such as bio-interfaces. Therefore, we investigate the influence of network composition and environmental conditions on the…
Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale…
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the…
Time kinetics of interaction of natural graphite (GR) to colloidal graphene (G) collagen (C) nanocomposites was studied at ambient conditions, and observed that just one day at ambient conditions is enough to form colloidal graphene…
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…
Carbon nanotube (CNT)-reinforced nickel matrix composites with different concentrations were processed by high pressure torsion (HPT). We thoroughly characterized the CNT agglomerates' spatial arrangement at different stages of deformation…
We studied the electronic and the structural properties of amino acids (alanine, glycine, and histidine) attached to graphene oxide (GO) by peptide bonding, via plane wave pseudopotential total-energy calculations within the local spin…
The creation of multilayer graphene (Gr), while preserving the brilliant properties of monolayer Gr derived from its unique band structure, can expand the application field of Gr to the macroscale. However, the energy-favorable AB stacking…
Unique optical properties of semiconductor nanoparticles (SN) make them very promising in the multitude of applications including lasing, light emission and photovoltaics. In many of these applications it is imperative to understand the…
Nanosize pores can turn semimetallic graphene into a semiconductor and from being impermeable into the most efficient molecular sieve membrane. However, scaling the pores down to the nanometer, while fulfilling the tight structural…
Large aromatic carbon nanostructures are cornerstone materials due to their increasingly active role in functional devices, but their synthesis in solution encounters size and shape limitations. New on-surface strategies facilitate the…