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

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Title: Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels.
Authors: Liu, Ya1 (AUTHOR) yal65@pitt.edu, Aizenberg, Joanna2,3 (AUTHOR) jaiz@seas.harvard.edu, Balazs, Anna C.1 (AUTHOR) balazs@pitt.edu
Source: Nanomaterials (2079-4991). Oct2021, Vol. 11 Issue 10, p2764. 1p.
Subjects: Chemical models, Chemical reactions, Particle dynamics, Polymer colloids, Chemical species, Range of motion of joints
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. [ABSTRACT FROM AUTHOR]
Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels.
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  Data: <searchLink fieldCode="AR" term="%22Liu%2C+Ya%22">Liu, Ya</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> yal65@pitt.edu</i><br /><searchLink fieldCode="AR" term="%22Aizenberg%2C+Joanna%22">Aizenberg, Joanna</searchLink><relatesTo>2,3</relatesTo> (AUTHOR)<i> jaiz@seas.harvard.edu</i><br /><searchLink fieldCode="AR" term="%22Balazs%2C+Anna+C%2E%22">Balazs, Anna C.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> balazs@pitt.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. Oct2021, Vol. 11 Issue 10, p2764. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Chemical+models%22">Chemical models</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+reactions%22">Chemical reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Particle+dynamics%22">Particle dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Polymer+colloids%22">Polymer colloids</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+species%22">Chemical species</searchLink><br /><searchLink fieldCode="DE" term="%22Range+of+motion+of+joints%22">Range of motion of joints</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: 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 FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.3390/nano11102764
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      – Code: eng
        Text: English
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        Type: general
      – SubjectFull: Chemical reactions
        Type: general
      – SubjectFull: Particle dynamics
        Type: general
      – SubjectFull: Polymer colloids
        Type: general
      – SubjectFull: Chemical species
        Type: general
      – SubjectFull: Range of motion of joints
        Type: general
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      – TitleFull: Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels.
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            NameFull: Liu, Ya
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            NameFull: Aizenberg, Joanna
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            NameFull: Balazs, Anna C.
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            – D: 01
              M: 10
              Text: Oct2021
              Type: published
              Y: 2021
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            – TitleFull: Nanomaterials (2079-4991)
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