{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T06:47:41Z","timestamp":1792133261165,"version":"4.4.0"},"reference-count":45,"publisher":"The Electrochemical Society","issue":"20","license":[{"start":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T00:00:00Z","timestamp":1792108800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/publishingsupport.iopscience.iop.org\/iop-standard\/v1"},{"start":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T00:00:00Z","timestamp":1792108800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["J. Electrochem. Soc."],"published-print":{"date-parts":[[2026,10,28]]},"abstract":"<jats:p>\n                    This study systematically investigates the structure and electrochemical properties of poly(pentyl malonate) (PPM) and its derivatives as electrolytes for lithium batteries from a molecular design perspective. Density functional theory (DFT) is employed to reveal the coordination mechanism of Li\n                    <jats:sup>+<\/jats:sup>\n                    in PPM electrolytes, and the underlying reason for the high ion transference number of PPM is explained at the microstructural level. By studying the redox potentials of polymers and polymer\/LiTFSI models, it is concluded that the oxidation stability mainly depends on the polymer matrix itself, while the reduction stability is controlled by the salt anion. An investigation into the redox properties of the series of PPM derivatives reveals that flexible chain length has a minimal effect on their electrochemical properties, thereby providing important guidance for optimizing molecular design. Furthermore, seven lithium salts (LiBOB, LiDFOB, LiPF\n                    <jats:sub>6<\/jats:sub>\n                    , LiBF\n                    <jats:sub>4<\/jats:sub>\n                    , LiCF\n                    <jats:sub>3<\/jats:sub>\n                    SO\n                    <jats:sub>3<\/jats:sub>\n                    , LiDFSI, LiDFP) are selected to form simulated electrolytes with PPM. By calculating the redox potentials and orbital distributions of these composite systems, potential structural combinations for novel PPM-based solid electrolytes with superior performance are screened. These theoretical predictions based on molecular design provide a solid foundation and key performance indicators for subsequent experimental validation and rational design of high-performance electrolyte materials.\n                  <\/jats:p>","DOI":"10.1149\/1945-7111\/aeaeb1","type":"journal-article","created":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T22:57:12Z","timestamp":1790809032000},"page":"200508","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Design of Poly(Pentyl Malonate) as Electrolytes for Lithium Batteries"],"prefix":"10.1149","volume":"173","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-1901-4140","authenticated-orcid":true,"given":"Qing","family":"Yuan","sequence":"first","affiliation":[{"name":"Northeast Normal University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-6291-3297","authenticated-orcid":true,"given":"Yanan","family":"Bai","sequence":"additional","affiliation":[{"name":"Northeast Normal University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1968-7768","authenticated-orcid":true,"given":"Xiumei","family":"Pan","sequence":"additional","affiliation":[{"name":"Northeast Normal University"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"77","published-online":{"date-parts":[[2026,10,16]]},"reference":[{"key":"jesaeaeb1bib1","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1016\/j.ensm.2016.07.003","type":"journal-article","volume":"5","author":"Yue","year":"2016","journal-title":"Energy Storage Mater."},{"key":"jesaeaeb1bib2","doi-asserted-by":"publisher","DOI":"10.1002\/advs.202003675","type":"journal-article","volume":"8","author":"Zhao","year":"2021","journal-title":"Adv. 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Published on behalf of ECS by IOP Publishing Limited. All rights, including for text and data mining, AI training, and similar technologies, are reserved.","name":"copyright_information","label":"Copyright Information"},{"value":"2026-06-23","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2026-09-30","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2026-10-16","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}