Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels

Computational models that reveal the structural response of polymer gels to changing, dissolved reactive chemical species would provide useful information about dynamically evolving environments. However, it remains challenging to devise one computational approach that can capture all the interconne...
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Gespeichert in:

Autor*in:	Ya Liu [verfasserIn] Joanna Aizenberg [verfasserIn] Anna C. Balazs [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	dissipative particle dynamics hydrogel chemical stimuli complexation/decomplexation hydrogel actuators

Übergeordnetes Werk:	In: Nanomaterials - MDPI AG, 2012, 11(2021), 10, p 2764
Übergeordnetes Werk:	volume:11 ; year:2021 ; number:10, p 2764

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/nano11102764

Katalog-ID:	DOAJ07271493X

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language	English
source	In Nanomaterials 11(2021), 10, p 2764 volume:11 year:2021 number:10, p 2764
sourceStr	In Nanomaterials 11(2021), 10, p 2764 volume:11 year:2021 number:10, p 2764
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	dissipative particle dynamics hydrogel chemical stimuli complexation/decomplexation hydrogel actuators Chemistry
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container_title	Nanomaterials
authorswithroles_txt_mv	Ya Liu @@aut@@ Joanna Aizenberg @@aut@@ Anna C. Balazs @@aut@@
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callnumber-first	Q - Science
author	Ya Liu
spellingShingle	Ya Liu misc QD1-999 misc dissipative particle dynamics misc hydrogel misc chemical stimuli misc complexation/decomplexation misc hydrogel actuators misc Chemistry Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels
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topic_title	QD1-999 Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels dissipative particle dynamics hydrogel chemical stimuli complexation/decomplexation hydrogel actuators
topic	misc QD1-999 misc dissipative particle dynamics misc hydrogel misc chemical stimuli misc complexation/decomplexation misc hydrogel actuators misc Chemistry
topic_unstemmed	misc QD1-999 misc dissipative particle dynamics misc hydrogel misc chemical stimuli misc complexation/decomplexation misc hydrogel actuators misc Chemistry
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title	Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels
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title_full	Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels
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title_sort	using dissipative particle dynamics to model effects of chemical reactions occurring within hydrogels
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title_auth	Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels
abstract	Computational models that reveal the structural response of polymer gels to changing, dissolved reactive chemical species would provide useful information about dynamically evolving environments. However, it remains challenging to devise one computational approach that can capture all the interconnected chemical events and responsive structural changes involved in this multi-stage, multi-component process. Here, we augment the dissipative particle dynamics (DPD) method to simulate the reaction of a gel with diffusing, dissolved chemicals to form kinetically stable complexes, which in turn cause concentration-dependent deformation of the gel. Using this model, we also examine how the addition of new chemical stimuli and subsequent reactions cause the gel to exhibit additional concentration-dependent structural changes. Through these DPD simulations, we show that the gel forms multiple latent states (not just the “on/off”) that indicate changes in the chemical composition of the fluidic environment. Hence, the gel can actuate a range of motion within the system, not just movements corresponding to the equilibrated swollen or collapsed states. Moreover, the system can be used as a sensor, since the structure of the layer effectively indicates the presence of chemical stimuli.
abstractGer	Computational models that reveal the structural response of polymer gels to changing, dissolved reactive chemical species would provide useful information about dynamically evolving environments. However, it remains challenging to devise one computational approach that can capture all the interconnected chemical events and responsive structural changes involved in this multi-stage, multi-component process. Here, we augment the dissipative particle dynamics (DPD) method to simulate the reaction of a gel with diffusing, dissolved chemicals to form kinetically stable complexes, which in turn cause concentration-dependent deformation of the gel. Using this model, we also examine how the addition of new chemical stimuli and subsequent reactions cause the gel to exhibit additional concentration-dependent structural changes. Through these DPD simulations, we show that the gel forms multiple latent states (not just the “on/off”) that indicate changes in the chemical composition of the fluidic environment. Hence, the gel can actuate a range of motion within the system, not just movements corresponding to the equilibrated swollen or collapsed states. Moreover, the system can be used as a sensor, since the structure of the layer effectively indicates the presence of chemical stimuli.
abstract_unstemmed	Computational models that reveal the structural response of polymer gels to changing, dissolved reactive chemical species would provide useful information about dynamically evolving environments. However, it remains challenging to devise one computational approach that can capture all the interconnected chemical events and responsive structural changes involved in this multi-stage, multi-component process. Here, we augment the dissipative particle dynamics (DPD) method to simulate the reaction of a gel with diffusing, dissolved chemicals to form kinetically stable complexes, which in turn cause concentration-dependent deformation of the gel. Using this model, we also examine how the addition of new chemical stimuli and subsequent reactions cause the gel to exhibit additional concentration-dependent structural changes. Through these DPD simulations, we show that the gel forms multiple latent states (not just the “on/off”) that indicate changes in the chemical composition of the fluidic environment. Hence, the gel can actuate a range of motion within the system, not just movements corresponding to the equilibrated swollen or collapsed states. Moreover, the system can be used as a sensor, since the structure of the layer effectively indicates the presence of chemical stimuli.
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title_short	Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels
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Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels

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