The diffusion of doxorubicin drug molecules in silica nanoslits is non-Gaussian, intermittent and anticorrelated
- In this study we investigate, using all-atom molecular-dynamics computer simulations, the in-plane diffusion of a doxorubicin drug molecule in a thin film of water confined between two silica surfaces. We find that the molecule diffuses along the channel in the manner of a Gaussian diffusion process, but with parameters that vary according to its varying transversal position. Our analysis identifies that four Gaussians, each describing particle motion in a given transversal region, are needed to adequately describe the data. Each of these processes by itself evolves with time at a rate slower than that associated with classical Brownian motion due to a predominance of anticorrelated displacements. Long adsorption events lead to ageing, a property observed when the diffusion is intermittently hindered for periods of time with an average duration which is theoretically infinite. This study presents a simple system in which many interesting features of anomalous diffusion can be explored. It exposes the complexity of diffusion inIn this study we investigate, using all-atom molecular-dynamics computer simulations, the in-plane diffusion of a doxorubicin drug molecule in a thin film of water confined between two silica surfaces. We find that the molecule diffuses along the channel in the manner of a Gaussian diffusion process, but with parameters that vary according to its varying transversal position. Our analysis identifies that four Gaussians, each describing particle motion in a given transversal region, are needed to adequately describe the data. Each of these processes by itself evolves with time at a rate slower than that associated with classical Brownian motion due to a predominance of anticorrelated displacements. Long adsorption events lead to ageing, a property observed when the diffusion is intermittently hindered for periods of time with an average duration which is theoretically infinite. This study presents a simple system in which many interesting features of anomalous diffusion can be explored. It exposes the complexity of diffusion in nanoconfinement and highlights the need to develop new understanding.…
Verfasserangaben: | Amanda Diez FernandezORCiD, Patrick CharcharORCiD, Andrey G. CherstvyORCiD, Ralf MetzlerORCiDGND, Michael W. Finnis |
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DOI: | https://doi.org/10.1039/d0cp03849k |
ISSN: | 1463-9076 |
ISSN: | 1463-9084 |
Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/33073805 |
Titel des übergeordneten Werks (Englisch): | Physical chemistry, chemical physics |
Verlag: | Royal Society of Chemistry |
Verlagsort: | Cambridge |
Publikationstyp: | Wissenschaftlicher Artikel |
Sprache: | Englisch |
Datum der Erstveröffentlichung: | 17.09.2020 |
Erscheinungsjahr: | 2020 |
Datum der Freischaltung: | 05.10.2022 |
Band: | 22 |
Ausgabe: | 48 |
Seitenanzahl: | 11 |
Erste Seite: | 27955 |
Letzte Seite: | 27965 |
Fördernde Institution: | Centre for Doctoral Training on Theory and Simulation of Materials at; Imperial College London - U.K. EPSRCUK Research & Innovation; (UKRI)Engineering & Physical Sciences Research Council (EPSRC); [1366033]; Deutsche Forschungsgemeinschaft (DFG)German Research; Foundation (DFG) [ME 1535/7-1]; Foundation for Polish Science (Fundacja; na rzecz Nauki Polskiej, FNP) |
Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
DDC-Klassifikation: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
Peer Review: | Referiert |
Publikationsweg: | Open Access / Hybrid Open-Access |
Lizenz (Englisch): | ![]() |