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Molecular Dynamics Simulation of Nanocellulose-Stabilized Pickering Emulsions

While the economy is rapidly expanding in most emerging countries, issues coupled with a higher population has created foreseeable tension among food, water, and energy. It is crucial for more sustainable valorization of resources, for instance, nanocellulose, to address the core challenges in envir...

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Autores principales: Lee, Ka Kit, Low, Darren Yi Sern, Foo, Mei Ling, Yu, Lih Jiun, Choong, Thomas Shean Yaw, Tang, Siah Ying, Tan, Khang Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7926420/
https://www.ncbi.nlm.nih.gov/pubmed/33672331
http://dx.doi.org/10.3390/polym13040668
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author Lee, Ka Kit
Low, Darren Yi Sern
Foo, Mei Ling
Yu, Lih Jiun
Choong, Thomas Shean Yaw
Tang, Siah Ying
Tan, Khang Wei
author_facet Lee, Ka Kit
Low, Darren Yi Sern
Foo, Mei Ling
Yu, Lih Jiun
Choong, Thomas Shean Yaw
Tang, Siah Ying
Tan, Khang Wei
author_sort Lee, Ka Kit
collection PubMed
description While the economy is rapidly expanding in most emerging countries, issues coupled with a higher population has created foreseeable tension among food, water, and energy. It is crucial for more sustainable valorization of resources, for instance, nanocellulose, to address the core challenges in environmental sustainability. As the complexity of the system evolved, the timescale of project development has increased exponentially. However, research on the design and operation of integrated nanomaterials, along with energy supply, monitoring, and control infrastructure, has seriously lagged. The development cost of new materials can be significantly reduced by utilizing molecular simulation technology in the design of nanostructured materials. To realize its potential, nanocellulose, an amphiphilic biopolymer with the presence of rich -OH and -CH structural groups, was investigated via molecular dynamics simulation to reveal its full potential as Pickering emulsion stabilizer at the molecular level. This work has successfully quantified the Pickering stabilization mechanism profiles by nanocellulose, and the phenomenon could be visualized in three stages, namely the initial homogenous phase, rapid formation of micelles and coalescence, and lastly the thermodynamic equilibrium of the system. It was also observed that the high bead order was always coupled with a high volume of phase separation activities, through a coarse-grained model within 20,000 time steps. The outcome of this work would be helpful to provide an important perspective for the future design and development of nanocellulose-based emulsion products, which cater for food, cosmeceutical, and pharmaceutical industries.
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spelling pubmed-79264202021-03-04 Molecular Dynamics Simulation of Nanocellulose-Stabilized Pickering Emulsions Lee, Ka Kit Low, Darren Yi Sern Foo, Mei Ling Yu, Lih Jiun Choong, Thomas Shean Yaw Tang, Siah Ying Tan, Khang Wei Polymers (Basel) Article While the economy is rapidly expanding in most emerging countries, issues coupled with a higher population has created foreseeable tension among food, water, and energy. It is crucial for more sustainable valorization of resources, for instance, nanocellulose, to address the core challenges in environmental sustainability. As the complexity of the system evolved, the timescale of project development has increased exponentially. However, research on the design and operation of integrated nanomaterials, along with energy supply, monitoring, and control infrastructure, has seriously lagged. The development cost of new materials can be significantly reduced by utilizing molecular simulation technology in the design of nanostructured materials. To realize its potential, nanocellulose, an amphiphilic biopolymer with the presence of rich -OH and -CH structural groups, was investigated via molecular dynamics simulation to reveal its full potential as Pickering emulsion stabilizer at the molecular level. This work has successfully quantified the Pickering stabilization mechanism profiles by nanocellulose, and the phenomenon could be visualized in three stages, namely the initial homogenous phase, rapid formation of micelles and coalescence, and lastly the thermodynamic equilibrium of the system. It was also observed that the high bead order was always coupled with a high volume of phase separation activities, through a coarse-grained model within 20,000 time steps. The outcome of this work would be helpful to provide an important perspective for the future design and development of nanocellulose-based emulsion products, which cater for food, cosmeceutical, and pharmaceutical industries. MDPI 2021-02-23 /pmc/articles/PMC7926420/ /pubmed/33672331 http://dx.doi.org/10.3390/polym13040668 Text en © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Lee, Ka Kit
Low, Darren Yi Sern
Foo, Mei Ling
Yu, Lih Jiun
Choong, Thomas Shean Yaw
Tang, Siah Ying
Tan, Khang Wei
Molecular Dynamics Simulation of Nanocellulose-Stabilized Pickering Emulsions
title Molecular Dynamics Simulation of Nanocellulose-Stabilized Pickering Emulsions
title_full Molecular Dynamics Simulation of Nanocellulose-Stabilized Pickering Emulsions
title_fullStr Molecular Dynamics Simulation of Nanocellulose-Stabilized Pickering Emulsions
title_full_unstemmed Molecular Dynamics Simulation of Nanocellulose-Stabilized Pickering Emulsions
title_short Molecular Dynamics Simulation of Nanocellulose-Stabilized Pickering Emulsions
title_sort molecular dynamics simulation of nanocellulose-stabilized pickering emulsions
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7926420/
https://www.ncbi.nlm.nih.gov/pubmed/33672331
http://dx.doi.org/10.3390/polym13040668
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