Self-Organization of Metal Nanoparticles in Light: Electrodynamics–Molecular Dynamics Simulations and Optical Binding Experiments

2018 ◽  
Vol 9 (3) ◽  
pp. 545-549 ◽  
Author(s):  
Patrick McCormack ◽  
Fei Han ◽  
Zijie Yan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Nanoparticles ◽  
Self Organization ◽  
Dynamics Simulations ◽  
Optical Binding

scholarly journals Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Sebastian Franco-Ulloa ◽  
Giuseppina Tatulli ◽  
Sigbjørn Løland Bore ◽  
Mauro Moglianetti ◽  
Pier Paolo Pompa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Strength ◽  
Molecular Dynamics Simulations ◽  
Metal Nanoparticles ◽  
Metallic Nanoparticles ◽  
Free Energy Calculations ◽  
Coarse Grained ◽  
Solvent Accessible Surface Area ◽  
Dispersion State ◽  
Dynamics Simulations

Abstract The fundamental interactions underlying citrate-mediated chemical stability of metal nanoparticles, and their surface characteristics dictating particle dispersion/aggregation in aqueous solutions, are largely unclear. Here, we developed a theoretical model to estimate the stoichiometry of small, charged ligands (like citrate) chemisorbed onto spherical metallic nanoparticles and coupled it with atomistic molecular dynamics simulations to define the uncovered solvent-accessible surface area of the nanoparticle. Then, we integrated coarse-grained molecular dynamics simulations and two-body free energy calculations to define dispersion state phase diagrams for charged metal nanoparticles in a range of medium’s ionic strength, a known trigger for aggregation. Ultraviolet-visible spectroscopy experiments of citrate-capped nanocolloids validated our predictions and extended our results to nanoparticles up to 35 nm. Altogether, our results disclose a complex interplay between the particle size, its surface charge density, and the ionic strength of the medium, which ultimately clarifies how these variables impact colloidal stability.

scholarly journals Molecular dynamics simulations of the self-organization of side-chain decorated polyaromatic conjugation molecules: phase separated lamellar and columnar structures and dispersion behaviors in toluene solvent

RSC Advances ◽  
2018 ◽  
Vol 8 (20) ◽  
pp. 11134-11144 ◽  
Author(s):  
Lanyan He ◽  
Pingmei Wang ◽  
Lipeng He ◽  
Zhou Qu ◽  
Jianhui Luo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Md Simulations ◽  
The Self ◽  
Self Organization ◽  
Side Chain ◽  
Dynamics Simulations

The self-organization of five model side-chain decorated polyaromatic asphaltene molecules with or without toluene solvent was investigated by means of molecular dynamic (MD) simulations.

scholarly journals From nanoaggregates to mesoscale ribbons: the multistep self-organization of amphiphilic peptides

2021 ◽  
Author(s):  
Grazia Maria Laura Messina ◽  
Claudia Mazzuca ◽  
Monica Dettin ◽  
Annj Zamuner ◽  
Benedetta Di Napoli ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Atomic Force Microscopy ◽  
Molecular Dynamics Simulations ◽  
Organization Structure ◽  
Self Organization ◽  
Force Microscopy ◽  
Amphiphilic Peptides ◽  
Atomic Force ◽  
Dynamics Simulations

The paper reports Atomic Force Microscopy results and Molecular Dynamics simulations on the striking differences of long-term self-organization structure for the negatively charged (AcA4)2KD (“double tail”) and AcA4D (“single tail”)...

Molecular dynamics study of coagulation in silica-nanocolloid–water–NaCl systems based on the atomistic model

2014 ◽  
Vol 16 (43) ◽  
pp. 24000-24017 ◽  
Author(s):  
Junko Habasaki ◽  
Masamichi Ishikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
The Self ◽  
Self Organization ◽  
Atomistic Model ◽  
Dynamics Simulations

Structures obtained by coagulation of nanocolloidal silica in water with NaCl are examined by large scale atomistic molecular dynamics simulations for better understanding of the self-organization in aggregates and the gel.

Sign in / Sign up

Export Citation Format

Share Document