A theoretical study of dispersion-to-aggregation of nanoparticles in adsorbing polymers using molecular dynamics simulations

Nanoscale ◽  
2016 ◽  
Vol 8 (13) ◽  
pp. 6964-6968 ◽  
Author(s):  
Xue-Zheng Cao ◽  
Holger Merlitz ◽  
Chen-Xu Wu ◽  
Goran Ungar ◽  
Jens-Uwe Sommer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Theoretical Study ◽  
Polymer Nanoparticle ◽  
Dynamics Simulations

The properties of polymer–nanoparticle (NP) mixtures significantly depend on the dispersion of the NPs.

scholarly journals Nanoformulation-by-design: an experimental and molecular dynamics study for polymer coated drug nanoparticles

RSC Advances ◽  
2020 ◽  
Vol 10 (33) ◽  
pp. 19521-19533 ◽  
Author(s):  
Ioanna Danai Styliari ◽  
Vincenzo Taresco ◽  
Andrew Theophilus ◽  
Cameron Alexander ◽  
Martin Garnett ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Experimental Studies ◽  
High Drug ◽  
Nanoparticle Formation ◽  
Polymer Nanoparticle ◽  
Drug Nanoparticles ◽  
Dynamics Simulations

Experimental studies of drug–polymer nanoparticle formation combined with molecular dynamics simulations provide atomistic explanations for the high drug loadings obtained.

Effect of polymer–nanoparticle interaction on strain localization in polymer nanopillars

Soft Matter ◽  
2020 ◽  
Vol 16 (37) ◽  
pp. 8639-8646
Author(s):  
Entao Yang ◽  
Robert J. S. Ivancic ◽  
Emily Y. Lin ◽  
Robert A. Riggleman
Keyword(s):  
Molecular Dynamics ◽  
Shear Band ◽  
Molecular Dynamics Simulations ◽  
Strain Localization ◽  
Polymer Nanoparticle ◽  
Dynamics Simulations

We used molecular dynamics simulations to investigate the effect of NPs on the tendency of polymer nanopillar to form a shear band and found the polymer–NP interactions have a surprisingly strong effect on the location of a shear band in the sample.

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.

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.

A theoretical study on mixtures of amino acid-based ionic liquids

2018 ◽  
Vol 20 (15) ◽  
pp. 10213-10223 ◽  
Author(s):  
Cesar Herrera ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Theoretical Study ◽  
Liquid Mixtures ◽  
Microscopic Level ◽  
Dynamics Simulations

Ionic liquid mixtures containing amino acid anions are studied at the microscopic level using molecular dynamics simulations.

scholarly journals A Theoretical Study on Trehalose + Water Mixtures for Dry Preservation Purposes

Molecules ◽  
2020 ◽  
Vol 25 (6) ◽  
pp. 1435
Author(s):  
Amit Kumar ◽  
Alberto Cincotti ◽  
Santiago Aparicio
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Theoretical Study ◽  
Mixture Composition ◽  
Detailed Characterization ◽  
Local Dynamics ◽  
Water Structuring ◽  
Dynamics Simulations

The properties of trehalose + water mixtures are studied as a function of mixture composition and temperature using molecular dynamics simulations. As trehalose disaccharide has been proposed for dry preservation purposes, the objective of this work is to analyse the nanoscopic properties of the considered mixtures, in terms of aggregation, clustering, interactions energies, and local dynamics, and their relationships with hydrogen bonding. The reported results allow a detailed characterization of hydrogen bonding and its evolution with mixture composition and thus inferring the effects of trehalose on water structuring providing results to justify the mechanisms of trehalose acting as preservation agent.

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