Search results for "THEORETICAL MODELING"
showing 3 items of 3 documents
Kinetics of doublet formation in bicomponent magnetic suspensions: The role of the magnetic permeability anisotropy
2017
Micron-sized particles (microbeads) dispersed in a suspension of magnetic nanoparticles, i.e., ferrofluids, can be assembled into different types of structures upon application of an externalmagnetic field. This paper is devoted to theoretical modeling of a relative motion of a pair of microbeads (either soft ferromagnetic or diamagnetic) in the ferrofluid under the action of applied uniform magnetic field which induces magnetic moments in the microbeads making them attracting to each other. The model is based on a point-dipole approximation for the magnetic interactions between microbeads mediated by the ferrofluid; however, the ferrofluid is considered to possess an anisotropic magnetic p…
DFT study of zigzag (n, 0) single-walled carbon nanotubes: 13C NMR chemical shifts
2016
Abstract 13 C NMR chemical shifts of selected finite-size models of pristine zigzag single walled carbon nanotubes (SWCNTs) with a diameter of ∼0.4–0.8 nm and length up to 2.2 nm were studied theoretically. Results for finite SWCNTs models containing 1, 4 and 10 adjacent bamboo-type units were compared with data obtained for infinite tubes in order to estimate the reliability of small finite models in predicting magnetic properties of real-size nanotubes and to assess their tube-length dependence. SWCNTs were fully optimized using unrestricted density functional theory (DFT-UB3LYP/6-31G*). Cyclacenes, as the shortest models of open-ended zigzag SWCNTs, with systematically varying diameter w…