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Dynamics and interactions in entangled nanofibre dispersions
KTH, School of Engineering Sciences (SCI), Engineering Mechanics, Fluid Mechanics.ORCID iD: 0000-0002-6302-0004
2024 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Biopolymers and their networks are fundamental to numerous biological and synthetic systems, with applications ranging from extracellular matrices in biological tissues to engineered nanostructured materials like cellulose-based nanocomposites. Understanding the dynamics of biopolymers in these networks is crucial due to their potential in material science and biotechnology, such as in developing sustainable materials and enhancing drug delivery mechanisms. The intricate network structures, from fibrous matrices in natural systems to designed frameworks in advanced materials, play a pivotal role in determining the mechanical and transport properties of the overall system.

This thesis delves into the dynamics of biopolymers, focusing specifically on the diffusion processes within such networks. The complexity of biopolymer behavior in networked environments involves multiple factors including polymer stiffness, network structure, and the interaction between biopolymer components. The diffusion of biopolymer fibres themselves, as well as nanoparticles within these networks, is explored through detailed coarse-grained molecular dynamics simulations. These simulations aim to model the nuanced interaction dynamics that influence diffusion, providing insights into how these factors affect biopolymer networks' rheological properties and functional capabilities.

This work contributes to the broader understanding of how biopolymers behave in complex environments by investigating the fundamental mechanisms of diffusion in biopolymer networks. It addresses the need for a deeper exploration of biopolymer dynamics to inform the design and synthesis of new biomaterials and bio-based materials. The findings from this thesis are expected to offer implications for enhancing the functionality of biopolymer-based systems in various applications, from improving the efficiency of biomaterials used in medical applications to optimizing the performance of bio-based composites in industrial applications. 

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2024.
Series
TRITA-SCI-FOU ; 2024:25
National Category
Condensed Matter Physics
Research subject
Engineering Mechanics
Identifiers
URN: urn:nbn:se:kth:diva-346647ISBN: 978-91-8040-936-0 (print)OAI: oai:DiVA.org:kth-346647DiVA, id: diva2:1859309
Public defence
2024-06-13, D1, Lindstedtsvägen 9, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC240527

Available from: 2024-05-27 Created: 2024-05-21 Last updated: 2024-06-10Bibliographically approved
List of papers
1. Exploring nanofibrous networks with x-ray photon correlation spectroscopy through a digital twin
Open this publication in new window or tab >>Exploring nanofibrous networks with x-ray photon correlation spectroscopy through a digital twin
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2023 (English)In: Physical review. E, ISSN 2470-0045, E-ISSN 2470-0053, Vol. 108, no 1, article id 014607Article in journal (Refereed) Published
Abstract [en]

We demonstrate a framework of interpreting data from x-ray photon correlation spectroscopy experiments with the aid of numerical simulations to describe nanoscale dynamics in soft matter. This is exemplified with the transport of passive tracer gold nanoparticles in networks of charge-stabilized cellulose nanofibers. The main structure of dynamic modes in reciprocal space could be replicated with a simulated system of confined Brownian motion, a digital twin, allowing for a direct measurement of important effective material properties describing the local environment of the tracers. 

Keywords
Cellulose nanofibers, Gold nanoparticle, Gold Nanoparticles, In networks, Main structure, Nano scale, Nano-fibrous, Passive tracers, Soft matter, X-ray photon correlation spectroscopy
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-335240 (URN)10.1103/physreve.108.014607 (DOI)001055203100002 ()37583188 (PubMedID)2-s2.0-85166735615 (Scopus ID)
Note

QC 20230904

Available from: 2023-09-04 Created: 2023-09-04 Last updated: 2024-05-31Bibliographically approved
2. Probing the self-assembly dynamics of cellulose nanocrystals by x-ray photon correlation spectroscopy
Open this publication in new window or tab >>Probing the self-assembly dynamics of cellulose nanocrystals by x-ray photon correlation spectroscopy
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(English)Manuscript (preprint) (Other academic)
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-346644 (URN)
Note

QC 20240521

Available from: 2024-05-21 Created: 2024-05-21 Last updated: 2024-05-31Bibliographically approved
3. Effect of Stiffness on the Dynamics of Entangled Nanofiber Networks at Low Concentrations
Open this publication in new window or tab >>Effect of Stiffness on the Dynamics of Entangled Nanofiber Networks at Low Concentrations
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2023 (English)In: Macromolecules, ISSN 0024-9297, E-ISSN 1520-5835, Vol. 56, no 23, p. 9595-9603Article in journal, Editorial material (Refereed) Published
Abstract [en]

Biopolymer network dynamics play a significant role in both biological and materials science. This study focuses on the dynamics of cellulose nanofibers as a model system given their relevance to biology and nanotechnology applications. Using large-scale coarse-grained simulations with a lattice Boltzmann fluid coupling, we investigated the reptation behavior of individual nanofibers within entangled networks. Our analysis yields essential insights, proposing a scaling law for rotational diffusion, quantifying effective tube diameter, and revealing release mechanisms during reptation, spanning from rigid to semiflexible nanofibers. Additionally, we examine the onset of entanglement in relation to the nanofiber flexibility within the network. Microrheology analysis is conducted to assess macroscopic viscoelastic behavior. Importantly, our results align closely with previous experiments, validating the proposed scaling laws, effective tube diameters, and onset of entanglement. The findings provide an improved fundamental understanding of biopolymer network dynamics and guide the design of processes for advanced biobased materials. 

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2023
National Category
Biophysics Bioinformatics (Computational Biology)
Identifiers
urn:nbn:se:kth:diva-343525 (URN)10.1021/acs.macromol.3c01526 (DOI)001141570800001 ()2-s2.0-85178555657 (Scopus ID)
Funder
Swedish Research Council, 2018-06469Knut and Alice Wallenberg Foundation
Note

QC 20240216

Available from: 2024-02-15 Created: 2024-02-15 Last updated: 2025-02-20Bibliographically approved
4. Stick, Slide, or bounce: charge density controls nanoparticle diffusion
Open this publication in new window or tab >>Stick, Slide, or bounce: charge density controls nanoparticle diffusion
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(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-346645 (URN)
Note

QC 20240522

Available from: 2024-05-21 Created: 2024-05-21 Last updated: 2024-05-31Bibliographically approved
5. Coarse-grained modeling of oppositely charged polyelectrolytes: cellulose nanocrystals and amyloid system
Open this publication in new window or tab >>Coarse-grained modeling of oppositely charged polyelectrolytes: cellulose nanocrystals and amyloid system
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(English)Manuscript (preprint) (Other academic)
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-346646 (URN)
Note

QC 20240522

Available from: 2024-05-21 Created: 2024-05-21 Last updated: 2024-05-31Bibliographically approved

Open Access in DiVA

The full text will be freely available from 2025-06-13 12:58
Available from 2025-06-13 12:58

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Motezakker, Ahmad Reza

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