Strategies for modulating the luminescence properties of pyronin Y dye–clay films: an experimental and theoretical study

2016 ◽  
Vol 18 (12) ◽  
pp. 8730-8738 ◽  
Author(s):  
Nerea Epelde-Elezcano ◽  
Virginia Martínez-Martínez ◽  
Eduardo Duque-Redondo ◽  
Inés Temiño ◽  
Hegoi Manzano ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Fluorescence Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Electronic Absorption ◽  
Theoretical Study ◽  
Aggregation Process ◽  
Absorption And Fluorescence Spectroscopy ◽  
Smectite Clays ◽  
Dynamics Simulations

The aggregation process of pyronin Y (PY) dye into thin films of different smectite clays, LAPONITE® and saponite, is deeply studied by means of electronic absorption and fluorescence spectroscopy and by molecular dynamics simulations.

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

2009 ◽  
Vol 311 (16) ◽  
pp. 4034-4043 ◽  
Author(s):  
Neyda Baguer ◽  
Violeta Georgieva ◽  
Lazaro Calderin ◽  
Ilian T. Todorov ◽  
Sake Van Gils ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nucleation And Growth ◽  
Zno Thin Films ◽  
Dynamics Simulations

scholarly journals Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study

2017 ◽  
Vol 5 (35) ◽  
pp. 7274-7284 ◽  
Author(s):  
Giulia Mancardi ◽  
Carlos Ernesto Hernandez Tamargo ◽  
Devis Di Tommaso ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Calcium Phosphate ◽  
Molecular Dynamics Simulations ◽  
Aggregation Process ◽  
Phosphate Ions ◽  
Dynamics Simulations

Molecular dynamics simulations of calcium and phosphate ions in water show that Posner-like clusters originate during the aggregation process.

scholarly journals Probing the self-assembly dynamics and internal structure of amphiphilic hyaluronic acid conjugates by fluorescence spectroscopy and molecular dynamics simulations

Soft Matter ◽  
2018 ◽  
Vol 14 (23) ◽  
pp. 4762-4771 ◽  
Author(s):  
Denis Svechkarev ◽  
Alexander Kyrychenko ◽  
William M. Payne ◽  
Aaron M. Mohs
Keyword(s):  
Molecular Dynamics ◽  
Hyaluronic Acid ◽  
Fluorescence Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Internal Structure ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulations

Side substituents on the hyaluronic acid backbone determine the morphology and hydration of the HA-derived nanoparticles hydrophobic domains.

scholarly journals Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution fromAb InitioPotential and Molecular Dynamics Simulations

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
S. Tolosa ◽  
A. Hidalgo ◽  
J. A. Sansón
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Free Energy ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Infinite Dilution ◽  
Theoretical Study ◽  
Water Model ◽  
Dynamics Simulations ◽  
Hydrolysis Of

A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described usingab initiosolute-solvent potentials and TIP3P water model to describe the interactions. The procedure is applied to the study of neutral hydrolysis of various molecules (HCONH2, HNCO, HCNHNH2, and HCOOCH3) via concerted and water-assisted mechanisms. We used the solvent as a reaction coordinate and the free energy curves for the calculation of the properties related with the reaction mechanism, namely, reaction and activation energies.

Dislocation Nucleation and Propagation During Deposition of Cubic Metal Thin Films

2001 ◽  
Vol 677 ◽  
Author(s):  
W. C. Liu ◽  
Y. X. Wang ◽  
C. H. Woo ◽  
Hanchen Huang
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Three Dimensional ◽  
Thin Film Deposition ◽  
Dislocation Nucleation ◽  
Film Deposition ◽  
Film Material ◽  
Metal Thin Films ◽  
Dynamics Simulations

ABSTRACTIn this paper we present three-dimensional molecular dynamics simulations of dislocation nucleation and propagation during thin film deposition. Aiming to identify mechanisms of dislocation nucleation in polycrystalline thin films, we choose the film material to be the same as the substrate – which is stressed. Tungsten and aluminum are taken as representatives of BCC and FCC metals, respectively, in the molecular dynamics simulations. Our studies show that both glissile and sessile dislocations are nucleated during the deposition, and surface steps are preferential nucleation sites of dislocations. Further, the results indicate that dislocations nucleated on slip systems with large Schmid factors more likely survive and propagate into the film. When a glissile dislocation is nucleated, it propagates much faster horizontally than vertically into the film. The mechanisms and criteria of dislocation nucleation are essential to the implementation of the atomistic simulator ADEPT.

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