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<div class="col-xs-11"> <h1 class="mc-text-primary text-break float-left">materialscloud:2024.96</h1> </div> </div> <div class="container-fluid"> <div class="row pt-10"> <div class="col-xs-12 col-md-10"> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <h2 class="pre-wrap">Water slowing down drives the occurrence of the low temperature dynamical transition in microgels</h2> </div> <div class="col-xs-1"></div> </div> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <div> Letizia Tavagnacco<sup>1,</sup><sup>2</sup>, Marco Zanatta<sup>3</sup>, Elena Buratti<sup>4</sup>, Monica Bertoldo<sup>4</sup>, Ester Chiessi<sup>5</sup>, Markus Appel<sup>6</sup>, Francesca Natali<sup>7</sup>, Andrea Orecchini<sup>8,</sup><sup>9</sup>, Emanuela Zaccarelli<sup>1,</sup><sup>2*</sup> </div> <div> <h4 id="affiliations"><small>1 CNR Institute of Complex Systems, Uos Sapienza, Piazzale Aldo Moro 2, 00185 Rome, Italy</small></h4> <h4 id="affiliations"><small>2 Department of Physics, Sapienza University of Rome, Piazzale Aldo Moro 2, 00185 Rome, Italy</small></h4> <h4 id="affiliations"><small>3 Department of Physics, University of Trento, via Sommarive 14, 38123 Trento, Italy</small></h4> <h4 id="affiliations"><small>4 Department of Chemical, Pharmaceutical and Agricultural Sciences, University of Ferrara, Via L. Borsari 46, 44121 Ferrara, Italy</small></h4> <h4 id="affiliations"><small>5 Department of Chemical Science and Technologies, University of Rome Tor Vergata,Via della Ricerca Scientifica I, 00133 Rome, Italy</small></h4> <h4 id="affiliations"><small>6 Institut Laue-Langevin, 71 avenue des Martyrs, CS 20156, 38042 GRENOBLE Cedex 9, France</small></h4> <h4 id="affiliations"><small>7 CNR-IOM, Operative Group Grenoble (OGG), Institut Laue Langevin, F-38042 Grenoble, France</small></h4> <h4 id="affiliations"><small>8 Dipartimento di Fisica e Geologia, Universit脿 di Perugia, Via Alessandro Pascoli, 06123 Perugia, Italy</small></h4> <h4 id="affiliations"><small>9 CNR-IOM c/o Dipartimento di Fisica e Geologia, Universit脿 di Perugia, Via Alessandro Pascoli, 06123 Perugia, Italy</small></h4> </div> <div class="pt-10"></div> <div> * Corresponding authors emails: emanuela.zaccarelli@cnr.it </div> <div class="pt-10"></div> <div> <span class="doi-badge"><span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:6n-zd" class="doi-right">10.24435/materialscloud:6n-zd</a> </span> [version v1] <p> Publication date: Jun 24, 2024 </p> </div> <div class="pt-10"></div> <div> <h4 class="mc-text-primary">How to cite this record</h4> Letizia Tavagnacco, Marco Zanatta, Elena Buratti, Monica Bertoldo, Ester Chiessi, Markus Appel, Francesca Natali, Andrea Orecchini, Emanuela Zaccarelli, <em>Water slowing down drives the occurrence of the low temperature dynamical transition in microgels</em>, Materials Cloud Archive <span class="font-weight-bold">2024.96</span> (2024), <a href="https://doi.org/10.24435/materialscloud:6n-zd">https://doi.org/10.24435/materialscloud:6n-zd</a> </div> <div class="pt-2"> </div> <div> <h3 class="mc-text-primary">Description</h3> <p class="pre-wrap">The protein dynamical transition marks an increase in atomic mobility and the onset of anharmonic motions at a critical temperature, which is considered relevant for protein functionality. This phenomenon is ubiquitous, regardless of protein composition, structure and biological function and typically occurs at large protein content, to avoid water crystallization. Recently, a dynamical transition has also been reported in non-biological macromolecules, such as poly(N-isopropyl acrylamide) (PNIPAM) microgels, bearing many similarities to proteins. While the generality of this phenomenon is well-established, the role of water in the transition remains a subject of debate. In this study, we use atomistic molecular dynamics simulations and elastic incoherent neutron scattering (EINS) experiments with selective deuteration to investigate the microscopic origin of the dynamical transition and distinguish water and PNIPAM roles. While a standard analysis of EINS experiments would suggest that the dynamical transition occurs in PNIPAM and water at a similar temperature, simulations reveal a different perspective, also qualitatively supported by experiments. From room temperature down to about 180 K, PNIPAM exhibits only modest changes of dynamics, while water, being mainly hydration water under the probed extreme confinement, significantly slows down and undergoes a mode-coupling transition from diffusive to activated. Our findings therefore challenge the traditional view of the dynamical transition, demonstrating that it occurs in proximity of the water mode-coupling transition, shedding light on the intricate interplay between polymer and water dynamics.</p> </div> <div> <h3 class="mc-text-primary">Materials Cloud sections using this data </h3> <div id='interfaces'> <p>No Explore or Discover sections associated with this archive record.</p> </div> </div> <div id='files'> <h3 class="mc-text-primary">Files</h3> <table class="table table-striped-sm"> <thead> <tr> <th class="col-sm-4">File name</th> <th class="col-sm-2">Size</th> <th class="col-sm-6">Description</th> </tr> </thead> <tbody> <tr> <td> <a href="/record/file?record_id=2232&filename=RAWdata.zip" class="word-wrap" download>RAWdata.zip </a> <div class="md5box">MD5<span class="tooltiptext">md5:25382ffbe6851463069c05e1ff9b7b25</span> </div> </td> <td>94.5 KiB</td> <td>Data presented in the article</td> </tr> </tbody> </table> </div> <div> <h3 class="mc-text-primary">License</h3> Files and data are licensed under the terms of the following license: <a href="https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode" target="_blank">Creative Commons Attribution Non Commercial Share Alike 4.0 International</a>. <br> Metadata, except for email addresses, are licensed under the <a href="https://spdx.org/licenses/CC-BY-SA-4.0.html" target="_blank">Creative Commons Attribution Share-Alike 4.0 International</a> license. </div> <div> <h3 class="mc-text-primary">External references</h3> <div><strong>Journal reference</strong></div> <div class="ml-2"> L. Tavagnacco, M. Zanatta, E. Buratti, M. Bertoldo, E. Chiessi, M. Appel, F. Natali, A. Orecchini, E. Zaccarelli, Chemical Science, 15, 9249-9257 (2024) <a href="http://doi.org/10.1039/d4sc02650K" target="_blank">doi:10.1039/d4sc02650K</a> </div> </div> <div> <h3 class="mc-text-primary">Keywords</h3> <span class="keyword-badge">microgels</span> <span class="keyword-badge">water</span> <span class="keyword-badge">dynamical transition</span> </div> <div class="row"> <div class="col-xs-12"> <h3 class="mc-text-primary">Version history:</h3> <table class="table table-striped-sm"> <tbody> <tr class="row"> <td class="col-sm-12 col-md-4"> <a href="/record/2232">2024.96 (version v1)</a> [This version] </td> <td class="col-sm-12 col-md-3"> Jun 24, 2024 </td> <td class="col-sm-12 col-md-5 doi-badge"> <span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:6n-zd" class="doi-right">10.24435/materialscloud:6n-zd</a> </td> </tr> </tbody> </table> </div>  </div> </div> <div class="col-xs-1"></div> </div> </div> <div class="hidden-xs col-md-2 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2232/export/xd">Dublin Core</a></li> <li><a href="/records/2232/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="row"> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-1"></div> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-11 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2232/export/xd">Dublin Core</a></li> <li><a href="/records/2232/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="pt-10"></div> </div> <script type='application/ld+json'>{"@context": "https://schema.org", "@id": "https://doi.org/10.24435/materialscloud:6n-zd", "@type": "Dataset", "citation": {"@id": "https://doi.org/10.1039/d4sc02650K", "@type": "ScholarlyArticle", "headline": "L. Tavagnacco, M. Zanatta, E. Buratti, M. Bertoldo, E. Chiessi, M. Appel, F. Natali, A. Orecchini, E. Zaccarelli, Chemical Science, 15, 9249-9257 (2024)", "identifier": "10.1039/d4sc02650K"}, "contributor": [{"@type": "Person", "familyName": "Tavagnacco", "givenName": "Letizia"}, {"@type": "Person", "familyName": "Zanatta", "givenName": "Marco"}, {"@type": "Person", "familyName": "Buratti", "givenName": "Elena"}, {"@type": "Person", "familyName": "Bertoldo", "givenName": "Monica"}, {"@type": "Person", "familyName": "Chiessi", "givenName": "Ester"}, {"@type": "Person", "familyName": "Appel", "givenName": "Markus"}, {"@type": "Person", "familyName": "Natali", "givenName": "Francesca"}, {"@type": "Person", "familyName": "Orecchini", "givenName": "Andrea"}, {"@type": "Person", "familyName": "Zaccarelli", "givenName": "Emanuela"}], "datePublished": "2024-06-24", "description": "The protein dynamical transition marks an increase in atomic mobility and the onset of anharmonic motions at a critical temperature, which is considered relevant for protein functionality. This phenomenon is ubiquitous, regardless of protein composition, structure and biological function and typically occurs at large protein content, to avoid water crystallization. Recently, a dynamical transition has also been reported in non-biological macromolecules, such as poly(N-isopropyl acrylamide) (PNIPAM) microgels, bearing many similarities to proteins. While the generality of this phenomenon is well-established, the role of water in the transition remains a subject of debate. In this study, we use atomistic molecular dynamics simulations and elastic incoherent neutron scattering (EINS) experiments with selective deuteration to investigate the microscopic origin of the dynamical transition and distinguish water and PNIPAM roles. While a standard analysis of EINS experiments would suggest that the dynamical transition occurs in PNIPAM and water at a similar temperature, simulations reveal a different perspective, also qualitatively supported by experiments. From room temperature down to about 180 K, PNIPAM exhibits only modest changes of dynamics, while water, being mainly hydration water under the probed extreme confinement, significantly slows down and undergoes a mode-coupling transition from diffusive to activated. Our findings therefore challenge the traditional view of the dynamical transition, demonstrating that it occurs in proximity of the water mode-coupling transition, shedding light on the intricate interplay between polymer and water dynamics.", "identifier": "10.24435/materialscloud:6n-zd", "name": "Water slowing down drives the occurrence of the low temperature dynamical transition in microgels", "publisher": "Materials Cloud", "url": "https://doi.org/10.24435/materialscloud:6n-zd"}</script> <footer class="footer"> <div class="menu-wrapper"> <div class="container pt-50"> </div> </div> </footer> <script src="/static/dist/js/manifest.542f5ef81bf10bf1ea20.js"></script> <script src="/static/dist/js/1.06385fc1e953c0551c8c.js"></script> <script src="/static/dist/js/3.f7488407095c285dd870.js"></script> <script src="/static/dist/js/4.60556ac1230f88568980.js"></script> </body> </html>

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