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.…
Author details: | Amanda Diez FernandezORCiD, Patrick CharcharORCiD, Andrey G. CherstvyORCiDGND, 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 |
Title of parent work (English): | Physical chemistry, chemical physics |
Publisher: | Royal Society of Chemistry |
Place of publishing: | Cambridge |
Publication type: | Article |
Language: | English |
Date of first publication: | 2020/09/17 |
Publication year: | 2020 |
Release date: | 2022/10/05 |
Volume: | 22 |
Issue: | 48 |
Number of pages: | 11 |
First page: | 27955 |
Last Page: | 27965 |
Funding 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) |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
DDC classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
Peer review: | Referiert |
Publishing method: | Open Access / Hybrid Open-Access |
License (English): | Creative Commons - Namensnennung 3.0 Unported |