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Micelle and Bilayer Formation of Amphiphilic Janus Particles in a Slit-Pore

We employ molecular dynamics simulations to investigate the self-assembly of amphiphilic Janus particles in a slit-pore consisting of two plane-parallel, soft walls. The Janus particles are modeled as soft spheres with an embedded unit vector pointing from the hydrophobic to the hydrophilic hemisphe...

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Detalles Bibliográficos
Autores principales: Rosenthal, Gerald, Klapp, Sabine H. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3431804/
https://www.ncbi.nlm.nih.gov/pubmed/22949806
http://dx.doi.org/10.3390/ijms13089431
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author Rosenthal, Gerald
Klapp, Sabine H. L.
author_facet Rosenthal, Gerald
Klapp, Sabine H. L.
author_sort Rosenthal, Gerald
collection PubMed
description We employ molecular dynamics simulations to investigate the self-assembly of amphiphilic Janus particles in a slit-pore consisting of two plane-parallel, soft walls. The Janus particles are modeled as soft spheres with an embedded unit vector pointing from the hydrophobic to the hydrophilic hemisphere. The structure formation is analyzed via cluster size distributions, density and polarization profiles, and in-plane correlation functions. At low temperatures and densities, the dominating structures are spherical micelles, whereas at higher densities we also observe wall-induced bilayer formation. Finally, we compare the MD results with those from a previous density functional study.
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spelling pubmed-34318042012-09-04 Micelle and Bilayer Formation of Amphiphilic Janus Particles in a Slit-Pore Rosenthal, Gerald Klapp, Sabine H. L. Int J Mol Sci Article We employ molecular dynamics simulations to investigate the self-assembly of amphiphilic Janus particles in a slit-pore consisting of two plane-parallel, soft walls. The Janus particles are modeled as soft spheres with an embedded unit vector pointing from the hydrophobic to the hydrophilic hemisphere. The structure formation is analyzed via cluster size distributions, density and polarization profiles, and in-plane correlation functions. At low temperatures and densities, the dominating structures are spherical micelles, whereas at higher densities we also observe wall-induced bilayer formation. Finally, we compare the MD results with those from a previous density functional study. Molecular Diversity Preservation International (MDPI) 2012-07-26 /pmc/articles/PMC3431804/ /pubmed/22949806 http://dx.doi.org/10.3390/ijms13089431 Text en © 2012 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0 This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Rosenthal, Gerald
Klapp, Sabine H. L.
Micelle and Bilayer Formation of Amphiphilic Janus Particles in a Slit-Pore
title Micelle and Bilayer Formation of Amphiphilic Janus Particles in a Slit-Pore
title_full Micelle and Bilayer Formation of Amphiphilic Janus Particles in a Slit-Pore
title_fullStr Micelle and Bilayer Formation of Amphiphilic Janus Particles in a Slit-Pore
title_full_unstemmed Micelle and Bilayer Formation of Amphiphilic Janus Particles in a Slit-Pore
title_short Micelle and Bilayer Formation of Amphiphilic Janus Particles in a Slit-Pore
title_sort micelle and bilayer formation of amphiphilic janus particles in a slit-pore
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3431804/
https://www.ncbi.nlm.nih.gov/pubmed/22949806
http://dx.doi.org/10.3390/ijms13089431
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