{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T04:02:55Z","timestamp":1792555375562,"version":"4.5.0"},"reference-count":39,"publisher":"American Chemical Society (ACS)","issue":"7","license":[{"start":{"date-parts":[[2022,12,19]],"date-time":"2022-12-19T00:00:00Z","timestamp":1671408000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,12,19]],"date-time":"2022-12-19T00:00:00Z","timestamp":1671408000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,12,19]],"date-time":"2022-12-19T00:00:00Z","timestamp":1671408000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["DE-SC0023035"],"award-info":[{"award-number":["DE-SC0023035"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["DMR-1933525"],"award-info":[{"award-number":["DMR-1933525"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2023,4,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Polymers make the basis of highly tunable materials that could be designed and optimized for metal recovery from aqueous environments. While experimental studies show that this approach has potential, it suffers from a limited knowledge of the detailed molecular interaction between polymers and target metal ions. Here, we propose to calculate intrinsic electric fields from polarizable force field molecular dynamics simulations to characterize the driving force behind Eu3+ motion in the presence of poly\u00ad(ethylenimine methylenephosphonate), a specifically designed metal chelating polymer. Focusing on the metal chelation initiation step (i.e., before binding), we can rationalize the role of each molecule on ion dynamics by projecting these electric fields along the direction of ion motion. We find that the polymer functional groups act indirectly, and the polymer-metal ion interaction is actually mediated by water. This result is consistent with the experimental observation that metal sequestration by these polymers is entropically driven. This study suggests that electric field calculations can help the design of metal chelating polymers, for example, by seeking to optimize polymer\u2013solvent interactions rather than polymer-ion interactions.<\/jats:p>","DOI":"10.1021\/acs.jcim.2c01048","type":"journal-article","created":{"date-parts":[[2022,12,19]],"date-time":"2022-12-19T07:35:49Z","timestamp":1671435349000},"page":"2030-2036","source":"Crossref","is-referenced-by-count":13,"title":["Characterizing\nIon-Polymer Interactions in Aqueous\nEnvironment with Electric Fields"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0834-4441","authenticated-orcid":true,"given":"Valerie","family":"Vaissier Welborn","sequence":"first","affiliation":[{"name":"Virginia Tech , , , ,","place":["Blacksburg, Virginia, United States, 24060"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6326-6602","authenticated-orcid":true,"given":"William R.","family":"Archer","sequence":"additional","affiliation":[{"name":"Virginia Tech , , , ,","place":["Blacksburg, Virginia, United States, 24060"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8499-6025","authenticated-orcid":true,"given":"Michael D.","family":"Schulz","sequence":"additional","affiliation":[{"name":"Virginia Tech , , , ,","place":["Blacksburg, Virginia, United States, 24060"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2022,12,19]]},"reference":[{"key":"2026081804433666700_cit1","doi-asserted-by":"publisher","first-page":"361","DOI":"10.1016\/j.arabjc.2010.07.019","article-title":"New trends\nin removing heavy metals from industrial wastewater","volume":"4","author":"Barakat","year":"2011","journal-title":"Arab. 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Int."},{"key":"2026081804433666700_cit5","doi-asserted-by":"publisher","first-page":"82","DOI":"10.1016\/j.gsd.2018.09.003","article-title":"A facile synthesis\nof poly (methyl methacrylate) grafted\nalginate@ Cysbentonite copolymer hybrid nanocomposite for sequestration\nof heavy metals","volume":"8","author":"Hasan","year":"2019","journal-title":"Groundwater for Sustainable\nDevelopment"},{"key":"2026081804433666700_cit6","doi-asserted-by":"publisher","first-page":"111991","DOI":"10.1016\/j.molliq.2019.111991","article-title":"Synthesis, characterization,\nand application of \u03b2-cyclodextrin-based ion-imprinted polymer\nfor selective sequestration of Cr (VI) ions from aqueous media: Kinetics\nand isotherm studies","volume":"298","author":"Nchoe","year":"2020","journal-title":"J. Mol. Liq."},{"key":"2026081804433666700_cit7","doi-asserted-by":"publisher","first-page":"7545","DOI":"10.1021\/ma9008912","article-title":"Isothermal titration\ncalorimetry: a powerful technique\nto quantify interactions in polymer hybrid systems","volume":"42","author":"Chiad","year":"2009","journal-title":"Macromolecules"},{"key":"2026081804433666700_cit8","doi-asserted-by":"publisher","first-page":"6858","DOI":"10.1021\/la049365d","article-title":"Isothermal titration calorimetry of supramolecular\npolymers","volume":"20","author":"Arnaud","year":"2004","journal-title":"Langmuir"},{"key":"2026081804433666700_cit9","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1002\/0471143030.cb1708s23","article-title":"Isothermal\ntitration calorimetry","volume":"23","author":"Vela\u0301zquez-Campoy","year":"2004","journal-title":"Current protocols in\ncell biology"},{"key":"2026081804433666700_cit10","doi-asserted-by":"publisher","first-page":"8760","DOI":"10.1039\/D0SM01345E","article-title":"Isothermal titration calorimetry: practical approaches\nand current applications in soft matter","volume":"16","author":"Archer","year":"2020","journal-title":"Soft\nMatter"},{"key":"2026081804433666700_cit11","doi-asserted-by":"publisher","first-page":"3579","DOI":"10.1039\/D1CP05263B","article-title":"Exploring the\nrole of polymer hydrophobicity in polymer\u2013metal binding thermodynamics","volume":"24","author":"Archer","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026081804433666700_cit12","doi-asserted-by":"publisher","first-page":"7590","DOI":"10.1021\/acs.macromol.1c00941","article-title":"Quantifying the Effects of Monomer Segment Distributions\non Ion Transport in Tapered Block Polymer Electrolytes","volume":"54","author":"Ketkar","year":"2021","journal-title":"Macromolecules"},{"key":"2026081804433666700_cit13","doi-asserted-by":"publisher","first-page":"803","DOI":"10.1021\/acs.jctc.8b00111","article-title":"Structure and dynamics\nof the hydration shell: Spatially decomposed time correlation approach","volume":"15","author":"Pluharova","year":"2019","journal-title":"J. Chem. 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Model."},{"key":"2026081804433666700_cit29","doi-asserted-by":"publisher","first-page":"1781","DOI":"10.1021\/acs.jctc.7b01018","article-title":"Comparative CHARMM and AMOEBA simulations\nof lanthanide hydration energetics and experimental aqueoussolution\nstructures","volume":"14","author":"Qiao","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"2026081804433666700_cit30","doi-asserted-by":"publisher","first-page":"4546","DOI":"10.1021\/acs.jpcb.7b12510","article-title":"Accurate binding of sodium and calcium\nto a POPC bilayer by effective inclusion of electronic polarization","volume":"122","author":"Melcr","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"2026081804433666700_cit31","doi-asserted-by":"publisher","first-page":"738","DOI":"10.1021\/acs.jctc.9b00824","article-title":"Improved\ncation binding to lipid bilayers with negatively charged POPS by effective\ninclusion of electronic polarization","volume":"16","author":"Melcr","year":"2020","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026081804433666700_cit32","doi-asserted-by":"publisher","first-page":"1116","DOI":"10.1016\/j.bpj.2019.08.007","article-title":"Quantitative studies of an RNA duplex\nelectrostatics\nby ion counting","volume":"117","author":"Gebala","year":"2019","journal-title":"Biophys. J."},{"key":"2026081804433666700_cit33","doi-asserted-by":"publisher","first-page":"23203","DOI":"10.1039\/D1CP01963E","article-title":"Cation enrichment\nin the ion atmosphere is promoted\nby local hydration of DNA","volume":"23","author":"Ma","year":"2021","journal-title":"Phys. Chem. Chem.\nPhys."},{"key":"2026081804433666700_cit34","doi-asserted-by":"publisher","first-page":"2549","DOI":"10.1021\/jp910674d","article-title":"Current status of the AMOEBA polarizable force field","volume":"114","author":"Ponder","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"2026081804433666700_cit35","doi-asserted-by":"publisher","first-page":"2084","DOI":"10.1021\/acs.jctc.7b01169","article-title":"AMOEBA polarizable atomic multipole\nforce field for nucleic acids","volume":"14","author":"Zhang","year":"2018","journal-title":"J. Chem. Theory\nComput."},{"key":"2026081804433666700_cit36","doi-asserted-by":"publisher","first-page":"9423","DOI":"10.1021\/jp510896n","article-title":"Revised parameters for the AMOEBA polarizable atomic\nmultipole water model","volume":"119","author":"Laury","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"2026081804433666700_cit37","doi-asserted-by":"publisher","first-page":"1198","DOI":"10.1007\/s00214-012-1198-7","article-title":"Toward accurate\nsolvation dynamics of lanthanides and actinides in water using polarizable\nforce fields: from gas-phase energetics to hydration free energies","volume":"131","author":"Marjolin","year":"2012","journal-title":"Theor. Chem. Acc."},{"key":"2026081804433666700_cit38","doi-asserted-by":"publisher","first-page":"5273","DOI":"10.1021\/acs.jctc.8b00529","article-title":"Tinker\n8: software tools for molecular design","volume":"14","author":"Rackers","year":"2018","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026081804433666700_cit39","doi-asserted-by":"publisher","first-page":"2576","DOI":"10.21105\/joss.02576","article-title":"ELECTRIC:\nElectric fields Leveraged\nfrom multipole Expansion Calculations in Tinker Rapid Interface Code","volume":"5","author":"Nash","year":"2020","journal-title":"J. Open Source Softw."}],"container-title":["Journal of Chemical Information\nand Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01048","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/63\/7\/2030\/8909523\/ci2c01048.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/63\/7\/2030\/8909523\/ci2c01048.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T09:31:53Z","timestamp":1787045513000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article\/63\/7\/2030\/850345\/Characterizing-Ion-Polymer-Interactions-in-Aqueous"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,12,19]]},"references-count":39,"journal-issue":{"issue":"7","published-online":{"date-parts":[[2022,12,19]]},"published-print":{"date-parts":[[2023,4,10]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c01048","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,12,19]]}}}