Molecular dynamics simulations of structural transitions and phase coexistence in water pentamers

2002 ◽  
Vol 117 (20) ◽  
pp. 9286-9292 ◽  
Author(s):  
Wayne B. Bosma ◽  
Maria M. Rhodes
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Phase Coexistence ◽  
Structural Transitions ◽  
Dynamics Simulations

scholarly journals Adsorption on Ligand-Tethered Nanoparticles

2021 ◽  
Vol 22 (16) ◽  
pp. 8810
Author(s):  
Małgorzata Borówko ◽  
Tomasz Staszewski
Keyword(s):  
Molecular Dynamics ◽  
Adsorption Isotherm ◽  
Molecular Dynamics Simulations ◽  
Polymer Coatings ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Structural Transitions ◽  
Excess Adsorption ◽  
The Core ◽  
Dynamics Simulations

We use coarse-grained molecular dynamics simulations to study adsorption on ligand-tethered particles. Nanoparticles with attached flexible and stiff ligands are considered. We discuss how the excess adsorption isotherm, the thickness of the polymer corona, and its morphology depend on the number of ligands, their length, the size of the core, and the interaction parameters. We investigate the adsorption-induced structural transitions of polymer coatings. The behavior of systems involving curved and flat “brushes” is compared.

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