We employ an all-atom molecular dynamics (MD) simulation framework to unravel water
microstructure and ion properties for cationic [poly (2-(methacryloyloxy) ethyl) …

Physicochemical aspects of the formation of solutions of nanosized C 60 and some other
fullerenes in aqueous media have been examined. The variety of methods for the …

The water affinity on [60] fullerenols was found to be governed by surface electrostatic
potential while water aggregation is initiated by the hydroxy groups attached on the carbon …

C 60 fullerene is reported to directly interact with biomolecules, such as aromatic mutagens
or anticancer drugs. Therefore, it is extensively studied for its potential application in the …

In this computational work, we investigate the photosensitive cationic surfactants with the
trimethylammonium or polyamine hydrophilic head and the azobenzene-containing …

The ability to correlate fullerene solubility with experimentally or computationally accessible
parameters can significantly facilitate nanotechnology nowadays for a wide range of …

Water molecules at interfaces of materials exhibit enigmatic properties. A variety of
spectroscopic studies have observed a high-frequency motion in these water molecules …

Native cellulose is insoluble in water, despite the high number of hydrogen bonding sites
per chain, as molecules preferably hydrogen bond to each other, preventing its use in …

In this paper, the molecular dynamics simulation was used to research the micro mechanism
of nano SiO2 improving the properties of poly-m-phenyleneisophthalamide (MPIA) …

Fullerenes, as characteristic carbon nanomaterials, offer significant potential for diverse
applications due to their structural diversity and tunable properties. Numerous isomers can …