scholarly journals Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

10.5772/36344 ◽  
2012 ◽  
Author(s):  
Lichang Wang ◽  
George A.
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Molecular Dynamics Simulations ◽  
Metal Nanoparticles ◽  
Transition Metal Nanoparticles ◽  
Dynamics Simulations

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.

Structure, Bonding and Stability of Transition Metal Silicides: A Real-Space Perspective by Tight Binding Potentials

1997 ◽  
Vol 491 ◽  
Author(s):  
Leo Miglio ◽  
Francesca Tavazza ◽  
Antonio Garbelli ◽  
Massimo Celino
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Total Energy ◽  
Molecular Dynamics Simulations ◽  
Predictive Power ◽  
Tight Binding ◽  
Real Space ◽  
Energy Calculations ◽  
Metal Silicides ◽  
Dynamics Simulations

ABSTRACTWe point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary suicides

scholarly journals Adsorption-based membranes for air separation using transition metal oxides

2021 ◽  
Author(s):  
Asmita Jana ◽  
David S Bergsman ◽  
Jeffrey C. Grossman
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Metal Oxides ◽  
Molecular Dynamics Simulations ◽  
Transition Metal Oxides ◽  
Air Separation ◽  
Pore Flow ◽  
Dynamics Simulations ◽  
Separation Strategy ◽  
Size Based Separation

In this work, we use computational modeling to examine the viability of adsorption-based pore-flow membranes for separating gases when a purely size-based separation strategy is ineffective. Using molecular dynamics simulations...

scholarly journals Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods

2019 ◽  
Vol 21 (7) ◽  
pp. 4082-4095 ◽  
Author(s):  
Mostafa Abedi ◽  
Gianluca Levi ◽  
Diana B. Zederkof ◽  
Niels E. Henriksen ◽  
Mátyás Pápai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Excited State ◽  
Transition Metal ◽  
Metal Complexes ◽  
Molecular Dynamics Simulations ◽  
Transition Metal Complexes ◽  
Atomic Charge ◽  
Solvation Structure ◽  
Dynamics Simulations

Excited-state solvation structure (radial distribution function) of transition metal complexes by classical and mixed quantum-classical (QM/MM) molecular dynamics simulations.

Sign in / Sign up

Export Citation Format

Share Document