{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T11:55:52Z","timestamp":1780401352284,"version":"3.54.1"},"reference-count":46,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2016,4,27]],"date-time":"2016-04-27T00:00:00Z","timestamp":1461715200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["51303033"],"award-info":[{"award-number":["51303033"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004607","name":"Natural Science Foundation of Guangxi Province","doi-asserted-by":"publisher","award":["2014GXNSFCB118004"],"award-info":[{"award-number":["2014GXNSFCB118004"]}],"id":[{"id":"10.13039\/501100004607","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Guangxi\u2019s Key Laboratory Foundation of Manufacturing Systems and Advanced Manufacturing Technology","award":["15-140-30-002Z"],"award-info":[{"award-number":["15-140-30-002Z"]}]},{"name":"Guilin Science and Technology Development Foundation","award":["20140103-3"],"award-info":[{"award-number":["20140103-3"]}]},{"name":"Guangxi Universities\u2019 Scientific Foundation","award":["YB2014116"],"award-info":[{"award-number":["YB2014116"]}]},{"name":"Innovation Project of Guangxi Graduate Education","award":["YCSZ2015142"],"award-info":[{"award-number":["YCSZ2015142"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Sensors"],"abstract":"<jats:p>A hybrid quantum mechanics (QM)\/molecular dynamics (MD) simulation is performed to investigate the effect of an ionizable group (\u2013SO3\u2212Na+) on polyaniline as gas sensing materials. Polymers considered for this work include emeraldine base of polyaniline (EB-PANI) and its derivatives (Na-SPANI (I), (II) and (III)) whose rings are partly monosubstituted by \u2013SO3\u2212Na+. The hybrid simulation results show that the adsorption energy, Mulliken charge and band gap of analytes (CO2 and H2O) in polyaniline are relatively sensitive to the position and the amounts of \u2013SO3\u2212Na+, and these parameters would affect the sensitivity of Na-SPANI\/EB-PANI towards CO2. The sensitivity of Na-SPANI (III)\/EB-PANI towards CO2 can be greatly improved by two orders of magnitude, which is in agreement with the experimental study. In addition, we also demonstrate that introducing \u2013SO3\u2212Na+ groups at the rings can notably affect the gas transport properties of polyaniline. Comparative studies indicate that the effect of ionizable group on polyaniline as gas sensing materials for the polar gas molecule (H2O) is more significant than that for the nonpolar gas molecule (CO2). These findings contribute in the functionalization-induced variations of the material properties of polyaniline for CO2 sensing and the design of new polyaniline with desired sensing properties.<\/jats:p>","DOI":"10.3390\/s16050606","type":"journal-article","created":{"date-parts":[[2016,4,27]],"date-time":"2016-04-27T12:22:05Z","timestamp":1461759725000},"page":"606","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":21,"title":["Sorption and Diffusion of Water Vapor and Carbon Dioxide in Sulfonated Polyaniline as Chemical Sensing Materials"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5436-5203","authenticated-orcid":false,"given":"Qiuhua","family":"Liang","sequence":"first","affiliation":[{"name":"Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, Guilin 541004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2962-766X","authenticated-orcid":false,"given":"Junke","family":"Jiang","sequence":"additional","affiliation":[{"name":"Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, Guilin 541004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huaiyu","family":"Ye","sequence":"additional","affiliation":[{"name":"Key Laboratory of Optoelectronic Technology &amp; Systems, Education Ministry of China, Chongqing University and College of Opto-electronic Engineering, Chongqing University, Chongqing 400044, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ning","family":"Yang","sequence":"additional","affiliation":[{"name":"Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, Guilin 541004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Miao","family":"Cai","sequence":"additional","affiliation":[{"name":"Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, Guilin 541004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9995-8467","authenticated-orcid":false,"given":"Jing","family":"Xiao","sequence":"additional","affiliation":[{"name":"Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, Guilin 541004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xianping","family":"Chen","sequence":"additional","affiliation":[{"name":"Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, Guilin 541004, China"},{"name":"Key Laboratory of Optoelectronic Technology &amp; Systems, Education Ministry of China, Chongqing University and College of Opto-electronic Engineering, Chongqing University, Chongqing 400044, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2016,4,27]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2581","DOI":"10.1002\/1521-3773(20010716)40:14<2581::AID-ANIE2581>3.0.CO;2-2","article-title":"A novel role for organic polymers (Nobel Lecture)","volume":"40","author":"MacDiarmid","year":"2001","journal-title":"Angew. 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