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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Molecular Diversity Preservation International (MDPI)
2012
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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. |
format | Online Article Text |
id | pubmed-3431804 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | Molecular Diversity Preservation International (MDPI) |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT rosenthalgerald micelleandbilayerformationofamphiphilicjanusparticlesinaslitpore AT klappsabinehl micelleandbilayerformationofamphiphilicjanusparticlesinaslitpore |