Modeling Au Nanostar Geometry in Bulk Solutions

Abstract

The findings within make it possible to reference gold nanostars based on their geometric properties, similar to how a radius describes a nanosphere, rather than just the LSPR of the structurethe current practice. The average tip approximation presented reduces the complexity of nanostars in discrete dipole approximation simulations. By matching the projected area and LSPR of the modeled nanostars to synthesized nanostars, the volume, surface area, and number of tips can be approximated without a lengthy characterization process. Knowing the nanoparticle geometry can determine drug carrier capacity, an approximate number of hot spots for EM imaging, and how the particle will interact with cells. The geometric data obtained will drive the biological application and increase the usability of this particle class.

The effect of molecular shape and pore structure on local and nanoscale cresol behaviour in commercial zeolite catalysts

“…4, showing that the trends in rotational rates compared to those calculated from the experiment are slightly faster by an average factor of 1.5, but show the same trends between different zeolite frameworks, faster in H-Beta than in H-Y. Faster rotational rates in the simulations could be attributed to the framework-cresol potentials applied with the rotational rate in cresol only simulations shown to under-represent the rates 71 or other reasons including the lack of zeolite defects in the models. As with the experiment, an inverse relationship is observed between the percentage of molecules undergoing isotropic rotation and the rate of such rotation.…”

“…The atomic charges and intramolecular and intermolecular potentials for cresol molecules were taken from OPLS3 70 as detailed in our previous work 71 , based on the atomic charges associated with this model being a better match to the charges assigned from the DFT calculations. Intramolecular cresol flexibility was modelled using the harmonic bonds and angles and triple cosine dihedral potentials listed in table S3.…”

Valency of Ligand-Receptor Binding from Pair Potentials

“…We simulate a tensionless membrane, where the zero-tension condition is maintained using a Nose-Hoover barostat in the XY plane parallel to the membrane, with a pressure dampening term of 1000 τ . Each system was simulated five times for 10 4 τ , with a time-step of 0.01 τ .…”

“…Over the past three decades, the use of nanoparticles as drug carriers has gained considerable attention 1,2 . The synthesis of various nanoparticle shapes has been leveraged to create nanoparticles with multiple functions, allowing them to be utilised for drug delivery, cellimaging, and photothermal therapies 3,4 . However, targeted transport and uptake by the desired cell type still presents several scientific challenges.…”

Valency of Ligand–Receptor Binding from Pair Potentials

“…Over the past three decades, the use of nanoparticles as drug carriers has gained considerable attention. , The synthesis of various nanoparticle shapes has been leveraged to create nanoparticles with multiple functions, allowing them to be utilized for drug delivery, cell imaging, and photothermal therapies. , However, targeted transport and cellular uptake still present several scientific challenges. As an example, nanorods with an aspect ratio of 11.5 were uptaken in HeLa cells to a greater extent than those with smaller aspect ratios, but the mechanisms behind this phenomenon are not fully understood. , …”