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Nā te nui o te rauemi konutai, ko ngā pākahiko konutai-katote (NIB) he otinga rerekē e whai hua ana mō te rokiroki pūngao hikohiko. I tēnei wā, ko te arai matua i roto i te whanaketanga o te hangarau NIB ko te kore o ngā rauemi hikohiko ka taea te penapena/tuku i ngā katote konutai mō te wā roa. Nō reira, ko te whāinga o tēnei rangahau he tirotiro i te pānga o te tāpiri glycerol ki te waipiro polyvinyl (PVA) me te konutai alginate (NaAlg) hei rauemi hikohiko NIB. E arotahi ana tēnei rangahau ki ngā whakaahuatanga hononga hanganga-mahi hikohiko, wera, me te tauanga (QSAR) o ngā electrolytes polymer i runga i te PVA, te konutai alginate, me te glycerol. Ka tirotirohia ēnei āhuatanga mā te whakamahi i ngā tikanga haurua-empirical me te ariā mahi kiato (DFT). Mai i te mea i whakakitea e te tātaritanga hanganga ngā taipitopito o ngā taunekeneke i waenga i te PVA/alginate me te glycerol, i tirotirohia te pūngao āputa roopu (Eg). E whakaatu ana ngā hua ko te tāpiri o te glycerol ka hua ake te hekenga o te uara Eg ki te 0.2814 eV. Ko te mata pūmanawa hiko pūmau ngota (MESP) e whakaatu ana i te tohatoha o ngā rohe whai rawa irahiko me ngā rohe rawakore irahiko me ngā utu ngota ngota i roto i te pūnaha irahiko katoa. Ko ngā tawhā wera i akohia ko te enthalpy (H), te entropy (ΔS), te kaha wera (Cp), te pūngao kore utu Gibbs (G) me te wera o te hanganga. Hei tāpiri, he maha ngā whakaahuatanga whanaungatanga hanganga-ngohe tauanga (QSAR) pērā i te moment dipole katoa (TDM), te pūngao katoa (E), te pūmanawa ionization (IP), Log P me te polarizability i tirotirohia i roto i tēnei rangahau. I whakaatuhia e ngā hua i piki ake a H, ΔS, Cp, G me te TDM me te pikinga o te pāmahana me te ihirangi glycerol. I taua wā, i heke te wera o te hanganga, IP me te E, i whakapai ake i te tauhohenga me te polarizability. Hei tāpiri, mā te tāpiri i te glycerol, i piki ake te ngaohiko pūtau ki te 2.488 V. Ko ngā tātaitanga DFT me te PM6 i runga i ngā irahiko e hangai ana ki te glycerol PVA/Na Alg utu-whai hua e whakaatu ana ka taea e rātou te whakakapi i ngā pākahiko lithium-ion nā te maha o ā rātou mahi, engari me whakapai ake me te rangahau anō.
Ahakoa te whānui o te whakamahinga o ngā pākahiko lithium-ion (LIB), he maha ngā herenga kei mua i te whakamahinga nā te poto o te huringa ora, te utu nui, me ngā āwangawanga mō te haumaru. Tērā pea ka noho ngā pākahiko konutai-ion (SIB) hei huarahi kē atu ki ngā LIB nā te whānui o te wātea, te iti o te utu, me te kore paitini o te huānga konutai. Kei te piki haere te hiranga o ngā pākahiko konutai-ion (SIB) hei pūnaha rokiroki pūngao mō ngā taputapu hiko1. He nui te whakawhirinaki o ngā pākahiko konutai-ion ki ngā irahiko hei whakahaere i te kawe irahiko me te whakaputa i te iahiko hiko2,3. Ko te nuinga o ngā irahiko wai he tote konganuku me ngā whakarewa waro. Me āta whakaaro ki te haumaru o ngā irahiko wai mō ngā whakamahinga mahi, inā koa ka pāngia te pākahiko e te ahotea wera, hiko rānei4.
E matapaetia ana ka whakakapia ngā pākahiko konutai-ion (SIB) e ngā pākahiko lithium-ion i roto i ngā rā tata nei nā te nui o ā rātou rahui moana, te kore-paitini, me te iti o te utu rauemi. Nā te hanganga o ngā rauemi nano kua tere ake te whanaketanga o te rokiroki raraunga, ngā taputapu hiko, me ngā taputapu whatu. He nui ngā tuhinga kua whakaatu i te whakamahinga o ngā momo hanganga nano (hei tauira, ngā waikura whakarewa, te graphene, ngā nanotube, me ngā fullerenes) i roto i ngā pākahiko konutai-ion. Kua arotahi te rangahau ki te whanaketanga o ngā rauemi anode, tae atu ki ngā polymer, mō ngā pākahiko konutai-ion nā te mea he maha ngā whakamahinga me te atawhai ki te taiao. Kāore e kore ka piki ake te hiahia rangahau ki te mara o ngā pākahiko polymer ka taea te whakahou. Ko ngā rauemi hiko polymer hou me ngā hanganga me ngā āhuatanga ahurei ka whakatakoto i te ara mō ngā hangarau rokiroki pūngao e pai ana ki te taiao. Ahakoa kua tūhuratia ngā rauemi hiko polymer maha hei whakamahi i roto i ngā pākahiko konutai-ion, kei roto tonu tēnei mara i ngā wāhanga tīmatanga o te whanaketanga. Mō ngā pākahiko konutai-ion, me tūhuratia ētahi atu rauemi polymer me ngā whirihoranga hanganga rerekē. I runga i ō tātou mōhiotanga o nāianei mō te tikanga rokiroki o ngā katote konutai i roto i ngā rauemi irahiko pūmua, ka taea te whakapae ka taea e ngā rōpū waroira, ngā rauropi kore utu, me ngā heteroatoms i roto i te pūnaha honohono te mahi hei pae hohe mō te taunekeneke me ngā katote konutai. Nō reira, he mea nui kia whakawhanakehia he pūmua hou me te kiato teitei o ēnei pae hohe. Ko te irahiko pūmua gel (GPE) he hangarau rerekē e whakapai ake ana i te pono o te pākahiko, te kawe katote, te kore turuturu, te ngāwari teitei, me te mahi pai12.
Kei roto i ngā matihiko polima ngā rauemi pēnei i te PVA me te polyethylene oxide (PEO)13. Ka ārai te polima uruhanga gel (GPE) i te electrolyte wai i roto i te matihiko polima, ka whakaiti i te tūponotanga o te turuturu ki te whakataurite ki ngā wehewehe arumoni14. He polima pirau-koiora hangai te PVA. He nui te āheinga, he iti te utu, ā, kāore he paitini. E mōhiotia ana te rauemi mō ōna āhuatanga hanga kiriata, te pumau matū me te piri. Kei a ia anō ngā rōpū mahi (OH) me te kiato pūmanawa hononga-whakawhiti teitei15,16,17. Kua whakamahia ngā tikanga whakaranu polima, te tāpiri plasticizer, te tāpiri hiato me te in situ polymerization hei whakapai ake i te kawe hiko o ngā electrolyte polima e hangai ana ki te PVA hei whakaiti i te tioata o te matrix me te whakanui ake i te ngāwari o te mekameka18,19,20.
He tikanga nui te whakaranu mō te whakawhanake i ngā rauemi polymeric mō ngā tono ahumahi. He maha ngā wā ka whakamahia ngā ranunga polymer hei: (1) whakapai ake i ngā āhuatanga tukatuka o ngā polymer tūturu i roto i ngā tono ahumahi; (2) whakapai ake i ngā āhuatanga matū, ā-tinana, me te ā-pūkaha o ngā rauemi pirau-ora; me te (3) urutau ki te hiahia tere huri mō ngā rauemi hou i roto i te umanga takai kai. Kāore i rite ki te copolymerization, he tukanga iti te utu o te whakaranu polymer e whakamahi ana i ngā tukanga ā-tinana māmā kaua ki ngā tukanga matū uaua hei whakatutuki i ngā āhuatanga e hiahiatia ana21. Hei hanga homopolymers, ka taea e ngā polymer rerekē te taunekeneke mā roto i ngā kaha dipole-dipole, ngā here hauwai, ngā matatini whakawhiti-utu rānei22,23. Ka taea e ngā ranunga i hangaia mai i ngā polymer tūturu me ngā polymer hangai te whakakotahi i te hototahitanga koiora pai me ngā āhuatanga ā-pūkaha pai rawa atu, ka hangaia he rauemi pai ake i te utu whakaputa iti24,25. Nō reira, kua nui te hiahia ki te hanga rauemi polymeric e pā ana ki te koiora mā te whakaranu i ngā polymer hangai me ngā polymer tūturu. Ka taea te whakakotahi i te PVA me te konutai alginate (NaAlg), te cellulose, te chitosan me te māngaro26.
Ko te konutai alginate he pūhui taiao me te polysaccharide anionic i tangohia mai i te rimu parauri moana. Ko te konutai alginate he waikawa D-mannuronic (M) hono-β-(1-4) me te waikawa L-guluronic (G) hono-α-(1-4) kua whakaritea ki ngā āhua homopolymeric (poly-M me te poly-G) me ngā poraka heteropolymeric (MG, GM rānei)27. He pānga nui te ihirangi me te ōwehenga whanaunga o ngā poraka M me G ki ngā āhuatanga matū me te ā-tinana o te alginate28,29. He whānuitia te whakamahinga me te rangahau o te konutai alginate nā tōna pirau koiora, tōna hototahitanga koiora, tōna utu iti, ōna āhuatanga hanga kiriata pai, me tōna kore paitini. Heoi, he nui ngā rōpū hydroxyl (OH) me te carboxylate (COO) kore utu i roto i te mekameka alginate e tino pai ai te alginate ki te wai. Heoi, he ngoikore ngā āhuatanga miihini o te alginate nā tōna pakarukaru me tōna pakari. Nō reira, ka taea te whakakotahi i te alginate me ētahi atu rauemi hangai hei whakapai ake i te aro ki te wai me ngā āhuatanga miihini30,31.
I mua i te hoahoa i ngā rauemi hiko hou, he maha ngā wā ka whakamahia ngā tātaitanga DFT hei aromatawai i te whaihua o te hanga rauemi hou. Hei tāpiri, ka whakamahia e ngā kaipūtaiao te whakatauira ngota hei whakaū me te matapae i ngā hua whakamātautau, hei penapena wā, hei whakaiti i te para matū, hei matapae i te whanonga taunekeneke32. Kua noho te whakatauira ngota hei peka pūtaiao kaha me te hiranga i roto i ngā mara maha, tae atu ki te pūtaiao rauemi, ngā rauemi nano, te matū rorohiko, me te kitenga rongoā33,34. Mā te whakamahi i ngā kaupapa whakatauira, ka taea e ngā kaipūtaiao te tiki tika i ngā raraunga ngota, tae atu ki te pūngao (te wera o te hanganga, te pūmanawa ionization, te pūngao whakahohe, me ētahi atu) me te āhuahanga (ngā koki here, te roa o te here, me ngā koki torsion)35. Hei tāpiri, ka taea te tatau i ngā āhuatanga hiko (te utu, te pūngao āputa roopu HOMO me LUMO, te hononga irahiko), ngā āhuatanga hiato (ngā momo wiri me ngā kaha āhuatanga pēnei i ngā hiato FTIR), me ngā āhuatanga papatipu (te rōrahi, te horapa, te matotoru, te modulus, me ētahi atu)36.
E whakaatu ana a LiNiPO4 i ngā painga pea i roto i te whakataetae ki ngā rauemi hiko pai o te pākahiko lithium-ion nā te mea he nui te kaha o te pūngao (te ngaohiko mahi tata ki te 5.1 V). Hei whakamahi katoa i te painga o LiNiPO4 i te rohe ngaohiko teitei, me whakaheke te ngaohiko mahi nā te mea ka taea e te hikohiko ngaohiko teitei kua whakawhanakehia i tēnei wā te noho pumau noa i ngā ngaohiko i raro i te 4.8 V. I rangahau a Zhang me ētahi atu i te tāpiringa o ngā konganuku whakawhiti 3d, 4d, me te 5d katoa i te pae Ni o LiNiPO4, i tīpakohia ngā tauira tāpiringa me te mahi hikohiko tino pai, ā, i whakatikatikaina te ngaohiko mahi o LiNiPO4 me te pupuri tonu i te pumau o tana mahi hikohiko. Ko ngā ngaohiko mahi iti rawa i whiwhihia e rātou ko te 4.21, 3.76, me te 3.5037 mō LiNiPO4 Ti, Nb, me Ta-whakapiri.
Nō reira, ko te whāinga o tēnei rangahau he tirotiro i te pānga o te glycerol hei plasticizer ki ngā āhuatanga hiko, ngā whakaahuatanga QSAR me ngā āhuatanga wera o te pūnaha PVA/NaAlg mā te whakamahi i ngā tātaitanga miihini irahiko mō tana tono i roto i ngā pākahiko irahiko-irahiko ka taea te whakahou. I tātarihia ngā taunekeneke ngota i waenga i te tauira PVA/NaAlg me te glycerol mā te whakamahi i te ariā ngota irahiko a Bader mō ngā ngota (QTAIM).
I arotauhia he tauira ngota e whakaatu ana i te taunekeneke o te PVA me te NaAlg, kātahi ka ki te glycerol mā te whakamahi i te DFT. I tatauhia te tauira mā te whakamahi i te pūmanawa Gaussian 0938 i te Tari Spectroscopy, National Research Center, Cairo, Ihipa. I arotauhia ngā tauira mā te whakamahi i te DFT i te taumata B3LYP/6-311G(d, p)39,40,41,42. Hei manatoko i te taunekeneke i waenga i ngā tauira i akohia, ko ngā rangahau auau i mahia i te taumata kotahi o te ariā e whakaatu ana i te pumau o te āhuahanga kua arotauhia. Ko te kore o ngā auau kino i waenga i ngā auau katoa i arotakehia e whakaatu ana i te hanganga i whakatauria i roto i te iti rawa pai pono i runga i te mata pūngao pūmanawa. Ko ngā tawhā ā-tinana pēnei i te TDM, te pūngao āputa roopu HOMO/LUMO me te MESP i tatauhia i te taumata kotahi o te ariā miihini matū. Hei tāpiritanga, ko ētahi o ngā tawhā wera pērā i te wera whakamutunga o te hanganga, te pūngao kore utu, te entropy, te enthalpy me te kaha wera i tatauhia mā te whakamahi i ngā tātai i hoatu i roto i te Ripanga 1. I tukuna ngā tauira i akohia ki te tātaritanga ariā irahiko o ngā ngota i roto i ngā ngota (QTAIM) hei tautuhi i ngā taunekeneke e puta ana i runga i te mata o ngā hanganga i akohia. I mahia ēnei tataunga mā te whakamahi i te whakahau "putanga=wfn" i roto i te waehere pūmanawa Gaussian 09, kātahi ka whakaatuhia mā te whakamahi i te waehere pūmanawa Avogadro43.
Ko E te pūngao ā-roto, ko P te pēhanga, ko V te rōrahi, ko Q te whakawhiti wera i waenga i te pūnaha me tōna taiao, ko T te pāmahana, ko ΔH te huringa enthalpy, ko ΔG te huringa pūngao kore utu, ko ΔS te huringa entropy, ko a me b ngā ​​tawhā wiri, ko q te utunga ngota, ā, ko C te kiato irahiko ngota44,45. Hei whakamutunga, i arotauhia ngā hanganga ōrite, ā, i tatauhia ngā tawhā QSAR i te taumata PM6 mā te whakamahi i te waehere pūmanawa SCIGRESS46 i te Tari Spectroscopy o te National Research Center i Cairo, Ihipa.
I roto i tā mātou mahi o mua47, i arotakehia e mātou te tauira tino pea e whakaahua ana i te taunekeneke o ngā waeine PVA e toru me ngā waeine NaAlg e rua, me te glycerol e mahi ana hei plasticizer. E ai ki te kōrero i runga ake nei, e rua ngā mea ka taea mō te taunekeneke o te PVA me te NaAlg. Ko ngā tauira e rua, i tapaina ko te 3PVA-2Na Alg (i runga i te tau waro 10) me te Wāhanga 1Na Alg-3PVA-Mid 1Na Alg, kei a rātou te uara āputa pūngao iti rawa48 ki te whakataurite ki ngā hanganga kē atu i whakaarohia. Nō reira, i tirotirohia te pānga o te tāpiri Gly ki te tauira tino pea o te polymer ranunga PVA/Na Alg mā te whakamahi i ngā hanganga whakamutunga e rua: 3PVA-(C10)2Na Alg (e kiia ana ko te 3PVA-2Na Alg mō te māmā) me te Wāhanga 1 Na Alg − 3PVA-Mid 1 Na Alg. E ai ki ngā tuhinga, ka taea e te PVA, NaAlg me te glycerol te hanga hononga hauwai ngoikore i waenga i ngā rōpū mahi hydroxyl. I te mea he maha ngā rōpū OH kei roto i te trimer PVA me te dimer NaAlg me te glycerol, ka taea te whakatutuki i te hononga mā tētahi o ngā rōpū OH. E whakaatu ana te Pikitia 1 i te taunekeneke i waenga i te ngota glycerol tauira me te ngota tauira 3PVA-2Na Alg, ā, e whakaatu ana te Pikitia 2 i te tauira i hangaia mō te taunekeneke i waenga i te ngota tauira Term 1Na Alg-3PVA-Mid 1Na Alg me ngā kukū rerekē o te glycerol.
Ngā hanganga kua arotauhia: (a) Ka taunekeneke a Gly me te 3PVA − 2Na Alg ki (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, me te (f) 5 Gly.
Ngā hanganga kua arotauhia o te Wāhanga 1Na Alg- 3PVA – Waenganui 1Na Alg e taunekeneke ana me (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, me te (f) 6 Gly.
He tawhā nui te pūngao āputa irahiko hei whakaaroaro mā te ako i te tauhohenga o tētahi rauemi irahiko. Nā te mea e whakaahua ana i te whanonga o ngā irahiko ina pāngia te rauemi e ngā huringa o waho. Nō reira, me whakatau tata ngā pūngao āputa irahiko o HOMO/LUMO mō ngā hanganga katoa i akohia. E whakaatu ana te Ripanga 2 i ngā huringa o ngā pūngao HOMO/LUMO o te 3PVA-(C10)2Na Alg me te Wāhanga 1Na Alg − 3PVA- Waenga 1Na Alg nā te tāpiri o te glycerol. E ai ki te tohutoro 47, ko te uara Eg o te 3PVA-(C10)2Na Alg he 0.2908 eV, ko te uara Eg o te hanganga e whakaata ana i te tūponotanga o te taunekeneke tuarua (arā, Wāhanga 1Na Alg − 3PVA- Waenga 1Na Alg) he 0.5706 eV.
Heoi, i kitea ko te tāpiri o te glycerol i hua ake ai he panoni iti i roto i te uara Eg o te 3PVA-(C10)2Na Alg. I te taunekeneke a te 3PVA-(C10)2NaAlg me ngā waeine glycerol 1, 2, 3, 4 me te 5, ko ōna uara Eg ka eke ki te 0.302, 0.299, 0.308, 0.289 me te 0.281 eV. Heoi, he tirohanga nui kei muri i te tāpiri i ngā waeine glycerol e 3, ka iti ake te uara Eg i tō te 3PVA-(C10)2Na Alg. Ko te tauira e tohu ana i te taunekeneke o te 3PVA-(C10)2Na Alg me ngā waeine glycerol e rima te tauira taunekeneke tino pea. Ko te tikanga o tēnei, i te pikinga ake o te maha o ngā waeine glycerol, ka piki ake hoki te tūponotanga o te taunekeneke.
I taua wā tonu, mō te tūponotanga tuarua o te taunekeneke, ko ngā kaha HOMO/LUMO o ngā ngota tauira e tohu ana i te Wāhanga 1Na Alg − 3PVA –Mid 1Na Alg- 1Gly, Wāhanga 1Na Alg − 3PVA –Mid 1Na Alg- 2Gly, Wāhanga 1Na Alg − 3PVA –Mid 1Na Alg- 3Gly, Wāhanga 1Na Alg − 3PVA –Mid 1Na Alg- 4Gly, Wāhanga 1Na Alg − 3PVA –Mid 1Na Alg- 5Gly me te Wāhanga 1Na Alg − 3PVA –Mid 1Na Alg- 6Gly ka noho ko 1.343, 1.347, 0.976, 0.607, 0.348 me te 0.496 eV, ia. E whakaatu ana te Ripanga 2 i ngā kaha āputa roopu HOMO/LUMO i tatauhia mō ngā hanganga katoa. Heoi anō, ka puta anō te whanonga ōrite o ngā tūponotanga taunekeneke o te rōpū tuatahi i konei.
E ai ki te ariā roopu i roto i te ahupūngao totoka, i te hekenga o te āputa roopu o tētahi rauemi irahiko, ka piki ake te kawe hiko o te rauemi. Ko te tāpiritanga he tikanga noa hei whakaiti i te āputa roopu o ngā rauemi katote konutai-ion. I whakamahia e Jiang me ētahi atu te tāpiritanga Cu hei whakapai ake i te kawe hiko o ngā rauemi paparanga β-NaMnO2. Mā te whakamahi i ngā tātaitanga DFT, i kitea e rātou ko te tāpiritanga i whakaiti i te āputa roopu o te rauemi mai i te 0.7 eV ki te 0.3 eV. E tohu ana tēnei ka whakapai ake te tāpiritanga Cu i te kawe hiko o te rauemi β-NaMnO2.
Ko te MESP te pūngao taunekeneke i waenga i te tohatoha utu ngota me te utu pai kotahi. E kiia ana ko te MESP he taputapu whai hua mō te mārama me te whakamaori i ngā āhuatanga matū me te tauhohenga. Ka taea te whakamahi i te MESP hei mārama ki ngā tikanga o ngā taunekeneke i waenga i ngā rauemi polymeric. E whakaahua ana te MESP i te tohatoha utu i roto i te matū e rangahauhia ana. Hei tāpiri, ka whakaratohia e te MESP ngā mōhiohio mō ngā pae hohe i roto i ngā rauemi e rangahauhia ana32. E whakaatu ana te Pikitia 3 i ngā kauwhata MESP o te 3PVA-(C10) 2Na Alg, 3PVA-(C10) 2Na Alg − 1Gly, 3PVA-(C10) 2Na Alg − 2Gly, 3PVA-(C10) 2Na Alg − 3Gly, 3PVA-(C10) 2Na Alg − 4Gly, me te 3PVA-(C10) 2Na Alg − 5Gly i matapaetia i te taumata ariā B3LYP/6-311G(d, p).
Ngā kōtaha MESP i tatauhia ki te B3LYP/6-311 g(d, p) mō (a) Gly me te 3PVA − 2Na Alg e taunekeneke ana me (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, me te (f) 5 Gly.
I taua wā, e whakaatu ana te Pikitia 4 i ngā hua kua tatauhia o te MESP mō te Wāhanga 1Na Alg- 3PVA – Waenga 1Na Alg, Wāhanga 1Na Alg- 3PVA – Waenga 1Na Alg- 1Gly, Wāhanga 1Na Alg- 3PVA – Waenga 1Na Alg − 2Gly, Wāhanga 1Na Alg- 3PVA – Waenga 1Na Alg − 3gly, Wāhanga 1Na Alg- 3PVA – Waenga 1Na Alg − 4Gly, Wāhanga 1Na Alg- 3PVA – Waenga 1Na Alg- 5gly me te Wāhanga 1Na Alg- 3PVA – Waenga 1Na Alg − 6Gly, ia. Ko te MESP kua tatauhia e whakaatuhia ana hei whanonga āhua. Ko ngā rārangi āhua e tohuhia ana e ngā tae rerekē. Ko ia tae e tohu ana i tētahi uara irahiko rerekē. Ko te tae whero e tohu ana i ngā pae tino irahiko, i ngā pae tauhohe rānei. I taua wā, ko te tae kōwhai e tohu ana i ngā pae kūpapa 49, 50, 51 i roto i te hanganga. I whakaatuhia e ngā hua MESP ko te kaha o te tauhohenga o te 3PVA-(C10)2Na Alg i piki ake i te pikinga o te tae whero huri noa i ngā tauira i rangahauhia. I taua wā, ko te kaha o te tae whero i roto i te mahere MESP o te ngota tauira Wāhanga 1Na Alg-3PVA – Waenganui 1Na Alg ka heke iho nā te taunekeneke me ngā momo ihirangi glycerol rerekē. Ko te huringa o te tohatoha tae whero huri noa i te hanganga kua whakaarohia e whakaata ana i te tauhohenga, ko te pikinga o te kaha e whakaū ana i te pikinga o te irahiko o te ngota tauira 3PVA-(C10)2Na Alg nā te pikinga o te ihirangi glycerol.
B3LYP/6-311 g(d, p) i tatauhia te Wā MESP o te 1Na Alg-3PVA-Mid 1Na Alg e taunekeneke ana me (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, me te (f) 6 Gly.
Kei ngā hanganga katoa kua whakaarohia ā rātou ake tawhā wera pērā i te enthalpy, te entropy, te kaha wera, te pūngao kore utu me te wera hanganga i tatauhia i ngā pāmahana rerekē i waenga i te 200 K ki te 500 K. Hei whakaahua i te whanonga o ngā pūnaha ā-tinana, hei tāpiri atu ki te ako i ā rātou whanonga hiko, me ako anō hoki i ā rātou whanonga wera hei pānga o te pāmahana nā te taunekeneke o tētahi ki tētahi, ka taea te tatau mā te whakamahi i ngā whārite i homai i te Ripanga 1. Ko te ako i ēnei tawhā wera e kiia ana he tohu nui mō te urupare me te pumau o aua pūnaha ā-tinana i ngā pāmahana rerekē.
Mō te enthalpy o te trimer PVA, ka tauhohe tuatahi ki te dimer NaAlg, kātahi ka puta i te rōpū OH e piri ana ki te ngota waro #10, ā, i te mutunga ki te glycerol. Ko te enthalpy he ine i te pūngao i roto i te pūnaha thermodynamic. He ōrite te enthalpy ki te wera katoa i roto i te pūnaha, he ōrite ki te pūngao ā-roto o te pūnaha me te hua o tōna rōrahi me te pēhanga. Arā, e whakaatu ana te enthalpy i te nui o te wera me te mahi e tāpirihia ana, e tangohia ana rānei i tētahi matū52.
E whakaatu ana te Pikitia 5 i ngā panonitanga enthalpy i te wā o te tauhohenga o te 3PVA-(C10)2Na Alg me ngā kukū glycerol rerekē. Ko ngā whakarāpopototanga A0, A1, A2, A3, A4, me te A5 e tohu ana i ngā ngota tauira 3PVA-(C10)2Na Alg, 3PVA-(C10)2Na Alg − 1 Gly, 3PVA-(C10)2Na Alg − 2Gly, 3PVA-(C10)2Na Alg − 3Gly, 3PVA-(C10)2Na Alg − 4Gly, me te 3PVA-(C10)2Na Alg − 5Gly, ia. E whakaatu ana te Pikitia 5a ka piki ake te enthalpy me te piki haere o te pāmahana me te ihirangi glycerol. Ko te enthalpy o te hanganga e tohu ana i te 3PVA-(C10)2NaAlg − 5Gly (arā, A5) i te 200 K he 27.966 cal/mol, ko te enthalpy o te hanganga e tohu ana i te 3PVA-2NaAlg i te 200 K he 13.490 cal/mol. Hei whakamutunga, nā te mea he pai te enthalpy, he endothermic tēnei tauhohenga.
Ko te entropy te ine i te pūngao kore e wātea ana i roto i tētahi pūnaha thermodynamic kati, ā, e whakaarohia ana he ine i te koretake o te pūnaha. E whakaatu ana te Pikitia 5b i te huringa o te entropy o te 3PVA-(C10)2NaAlg me te pāmahana me te āhua o tana taunekeneke me ngā waeine glycerol rerekē. E whakaatu ana te kauwhata ka huri te entropy i te rārangi i te pikinga o te pāmahana mai i te 200 K ki te 500 K. E whakaatu mārama ana te Pikitia 5b ko te entropy o te tauira 3PVA-(C10)2Na Alg e anga ana ki te 200 cal/K/mol i te 200 K nā te mea he iti ake te koretake o te whatunga o te tauira 3PVA-(C10)2Na Alg. I te pikinga o te pāmahana, ka koretake te tauira 3PVA-(C10)2Na Alg, ā, e whakamārama ana i te pikinga o te entropy me te pikinga o te pāmahana. Heoi anō, he mārama ko te hanganga o te 3PVA-C10 2Na Alg-5 Gly te uara entropy teitei rawa atu.
Ka kitea te whanonga kotahi i te Pikitia 5c, e whakaatu ana i te huringa o te kaha wera me te pāmahana. Ko te kaha wera te nui o te wera e hiahiatia ana hei whakarerekē i te pāmahana o tētahi nui o te matū mā te 1 °C47. E whakaatu ana te Pikitia 5c i ngā huringa o te kaha wera o te ngota tauira 3PVA-(C10)2NaAlg nā ngā taunekeneke me ngā waeine glycerol 1, 2, 3, 4, me te 5. E whakaatu ana te pikitia ko te kaha wera o te tauira 3PVA-(C10)2NaAlg ka piki haere i runga i te rārangi me te pāmahana. Ko te pikinga o te kaha wera i kitea me te pikinga o te pāmahana e pā ana ki ngā wiri wera phonon. Hei tāpiri, kei reira ngā taunakitanga e arahi ana te whakanui ake i te ihirangi glycerol ki te pikinga o te kaha wera o te tauira 3PVA-(C10)2NaAlg. Hei tāpiri, e whakaatu ana te hanganga ko te 3PVA-(C10)2NaAlg−5Gly te uara kaha wera teitei rawa atu ki te whakataurite ki ētahi atu hanganga.
I tatauhia ētahi atu tawhā pēnei i te pūngao kore utu me te wera whakamutunga o te hanganga mō ngā hanganga i akohia, ā, e whakaaturia ana i te Pikitia 5d me te e. Ko te wera whakamutunga o te hanganga ko te wera i tukuna, i mimitihia rānei i te wā o te hanganga o tētahi matū parakore mai i ōna huānga i raro i te pēhanga pumau. Ka taea te tautuhi i te pūngao kore utu hei āhuatanga rite ki te pūngao, arā, ko tōna uara e whakawhirinaki ana ki te nui o te matū i roto i ia āhua thermodynamic. Ko te pūngao kore utu me te wera hanganga o te 3PVA-(C10)2NaAlg−5Gly te mea iti rawa, ā, ko -1318.338 me -1628.154 kcal/mol. He rerekē, ko te hanganga e tohu ana i te 3PVA-(C10)2NaAlg te mea teitei rawa te pūngao kore utu me ngā uara wera hanganga o -690.340 me -830.673 kcal/mol, ia, ki te whakataurite ki ētahi atu hanganga. E ai ki te Pikitia 5, kua rerekē ngā āhuatanga wera rerekē nā te taunekeneke ki te glycerol. He kino te pūngao kore utu Gibbs, e tohu ana he pumau te hanganga kua whakaarohia.
I tatauhia e PM6 ngā tawhā wera o te 3PVA- (C10) 2Na Alg parakore (tauira A0), 3PVA- (C10) 2Na Alg − 1 Gly (tauira A1), 3PVA- (C10) 2Na Alg − 2 Gly (tauira A2), 3PVA- (C10) 2Na Alg − 3 Gly (tauira A3), 3PVA- (C10) 2Na Alg − 4 Gly (tauira A4), me te 3PVA- (C10) 2Na Alg − 5 Gly (tauira A5), ko (a) te enthalpy, (b) entropy, (c) te kaha wera, (d) te pūngao kore utu, me te (e) te wera hanganga.
I tētahi atu taha, ko te aratau taunekeneke tuarua i waenga i te trimer PVA me te NaAlg dimeric ka puta i roto i ngā rōpū OH whakamutunga me waenganui i roto i te hanganga trimer PVA. Pērā i te rōpū tuatahi, i tatauhia ngā tawhā wera mā te whakamahi i te taumata ariā kotahi. E whakaatu ana te Pikitia 6a-e i ngā rerekētanga o te enthalpy, te entropy, te kaha wera, te pūngao kore utu, ā, i te mutunga, te wera o te hanganga. E whakaatu ana ngā Pikitia 6a-c ko te enthalpy, te entropy me te kaha wera o te Wāhanga 1 NaAlg-3PVA-Mid 1 NaAlg e whakaatu ana i te whanonga kotahi ki te rōpū tuatahi i te wā e taunekeneke ana me ngā waeine glycerol 1, 2, 3, 4, 5 me te 6. Heoi anō, ka piki haere ō rātou uara me te pikinga o te pāmahana. Hei tāpiri, i roto i te tauira Wāhanga 1 Na Alg − 3PVA-Mid 1 Na Alg kua whakaarohia, ka piki ake ngā uara enthalpy, entropy me te kaha wera me te pikinga o te ihirangi glycerol. Ko ngā whakarāpopototanga B0, B1, B2, B3, B4, B5 me B6 e tohu ana i ngā hanganga e whai ake nei: Wāhanga 1 Na Alg − 3PVA- Mid 1 Na Alg, Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg − 1 Gly, Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg − 2gly, Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg − 3gly, Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg − 4 Gly, Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg − 5 Gly me Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg − 6 Gly. E ai ki te Pikitia 6a–c, e mārama ana ka piki ake ngā uara o te enthalpy, te entropy me te kaha wera i te pikinga o te maha o ngā waeine glycerol mai i te 1 ki te 6.
I tatauhia e te PM6 ngā tawhā wera o te Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg (tauira B0), Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg – 1 Gly (tauira B1), Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg – 2 Gly (tauira B2), Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg – 3 Gly (tauira B3), Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg – 4 Gly (tauira B4), Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg – 5 Gly (tauira B5), me te Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg – 6 Gly (tauira B6), tae atu ki (a) te enthalpy, (b) te entropy, (c) te kaha wera, (d) te pūngao kore utu, me (e) te wera hanganga.
Hei tāpiritanga, ko te hanganga e tohu ana i te Wāhanga 1 Na Alg- 3PVA- Mid 1 Na Alg- 6 Gly ngā uara teitei rawa atu o te enthalpy, te entropy me te kaha wera ki te whakataurite ki ētahi atu hanganga. I roto i ēnei, kua piki ake ō rātou uara mai i te 16.703 cal/mol, 257.990 cal/mol/K me te 131.323 kcal/mol i te Wāhanga 1 Na Alg − 3PVA- Mid 1 Na Alg ki te 33.223 cal/mol, 420.038 cal/mol/K me te 275.923 kcal/mol i te Wāhanga 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly.
Heoi, e whakaatu ana ngā Pikitia 6d me e i te pānga o te pūngao kore utu me te wera whakamutunga o te hanganga (HF) ki te pāmahana. Ka taea te tautuhi i te HF hei huringa enthalpy e puta ana ina hangaia he mole kotahi o tētahi matū mai i ōna huānga i raro i ngā āhuatanga taiao me ngā āhuatanga paerewa. E kitea ana i roto i te pikitia ko te pūngao kore utu me te wera whakamutunga o te hanganga o ngā hanganga katoa i akohia e whakaatu ana i te pānga raina ki te pāmahana, arā, ka piki haere mārire, ka piki haere hoki i te pikinga o te pāmahana. Hei tāpiri, i whakaūhia hoki e te pikitia ko te hanganga e tohu ana i te Wāhanga 1 Na Alg − 3PVA- Waenganui 1 Na Alg − 6 Gly te iti rawa o te pūngao kore utu me te HF iti rawa. I heke ngā tawhā e rua mai i -758.337 ki -899.741 K cal/mol i roto i te wāhanga 1 Na Alg − 3PVA- Waenganui 1 Na Alg − 6 Gly ki -1,476.591 me te -1,828.523 K cal/mol. E kitea ana i roto i ngā hua ka heke te HF me te pikinga o ngā waeine glycerol. Ko te tikanga o tēnei, nā te pikinga ake o ngā rōpū mahi, ka piki ake hoki te tauhohenga, ā, he iti ake te pūngao e hiahiatia ana hei whakahaere i te tauhohenga. Mā tēnei ka taea te whakamahi i te PVA/NaAlg kirihou i roto i ngā pākahiko nā tōna tauhohenga teitei.
I te nuinga o te wā, ka wehea ngā pānga pāmahana kia rua ngā momo: ngā pānga pāmahana iti me ngā pānga pāmahana teitei. Ko ngā pānga o ngā pāmahana iti ka kitea nuitia i ngā whenua kei ngā whānui teitei, pērā i a Greenland, Canada, me Rūhia. I te takurua, he iti iho i te kore nekehanga Celsius te pāmahana o waho o ēnei wāhi. Ka pāngia te roa o te ora me te mahi a ngā pākahiko lithium-ion e ngā pāmahana iti, inā koa ko ērā e whakamahia ana i roto i ngā waka hiko ranu mono-mai, ngā waka hiko parakore, me ngā waka hiko ranu. Ko te haereere ātea tētahi atu taiao makariri e hiahia ana ki ngā pākahiko lithium-ion. Hei tauira, ka taea e te pāmahana i runga i a Māteke te heke ki te -120 nekehanga Celsius, he arai nui tēnei ki te whakamahinga o ngā pākahiko lithium-ion i roto i ngā waka mokowhiti. Ka taea e ngā pāmahana whakahaere iti te heke i te tere whakawhiti utu me te mahi tauhohenga matū o ngā pākahiko lithium-ion, ka hua ake he heke i te tere horapa o ngā katote lithium i roto i te irahiko me te kawe ionic i roto i te irahiko. Ka hua ake tēnei whakahekenga i te kaha me te mana pūngao, ā, i ētahi wā ka heke te mahi53.
Ka puta te pānga pāmahana teitei i roto i te whānuitanga o ngā taiao tono, tae atu ki ngā taiao pāmahana teitei me ngā taiao pāmahana iti, ko te pānga pāmahana iti ia ka herea noa ki ngā taiao tono pāmahana iti. Ko te pānga pāmahana iti ka whakatauhia e te pāmahana taiao, ko te pānga pāmahana teitei ia ka tika ake te hono atu ki ngā pāmahana teitei i roto i te pākahiko lithium-ion i te wā e whakahaerehia ana.
Ka whakaputa wera ngā pākahiko lithium-ion i raro i ngā āhuatanga au nui (tae atu ki te utu tere me te tuku tere), ka piki ake te pāmahana o roto. Ka taea hoki e te pānga o ngā pāmahana teitei te whakaheke i te mahi a te pākahiko, tae atu ki te ngaronga o te kaha me te mana. I te nuinga o te wā, ko te ngaronga o te lithium me te whakahokinga mai o ngā rauemi hohe i ngā pāmahana teitei ka arahi ki te ngaronga o te kaha, ā, ko te ngaronga o te mana ka puta mai i te pikinga o te ātete o roto. Mena ka kore e taea te whakahaere i te pāmahana, ka puta te rerenga wera, i ētahi wā ka arahi ki te mura ohorere, ki te pahūtanga rānei.
Ko ngā tātaitanga QSAR he tikanga tātaitanga rorohiko, tātaitanga pāngarau rānei e whakamahia ana hei tautuhi i ngā whanaungatanga i waenga i te ngohe koiora me ngā āhuatanga hanganga o ngā pūhui. I arotauhia ngā ngota katoa i hangaia, ā, i tātaihia ētahi āhuatanga QSAR i te taumata PM6. Kei te Ripanga 3 ētahi o ngā whakaahuatanga QSAR kua tātaihia. Ko ngā tauira o aua whakaahuatanga ko te utu, te TDM, te pūngao katoa (E), te pūmanawa ionization (IP), te Log P, me te polarizability (tirohia te Ripanga 1 mō ngā tātai hei whakatau i te IP me te Log P).
E whakaatu ana ngā hua tātaitanga ko te utu katoa o ngā hanganga katoa i akohia he kore nā te mea kei roto rātou i te āhua whenua. Mō te tūponotanga taunekeneke tuatahi, ko te TDM o te glycerol he 2.788 Debye me te 6.840 Debye mō te 3PVA-(C10) 2Na Alg, i te mea i whakapiki ake ngā uara TDM ki te 17.990 Debye, 8.848 Debye, 5.874 Debye, 7.568 Debye me te 12.779 Debye i te wā i taunekeneke ai te 3PVA-(C10) 2Na Alg me ngā waeine 1, 2, 3, 4 me te 5 o te glycerol. Ko te teitei ake o te uara TDM, ko te teitei ake o tōna tauhohenga ki te taiao.
I tatauhia hoki te pūngao katoa (E), ā, i kitea ko ngā uara E o te glycerol me te 3PVA-(C10)2 NaAlg he -141.833 eV me te -200092.503 eV. I taua wā, ko ngā hanganga e tohu ana i te 3PVA-(C10)2 NaAlg ka taunekeneke ki ngā waeine glycerol 1, 2, 3, 4 me te 5; ka huri te E hei -996.837, -1108.440, -1238.740, -1372.075 me te -1548.031 eV. Mā te whakanui ake i te ihirangi glycerol ka heke te pūngao katoa, ā, ka piki ake te tauhohenga. I runga i te tataunga pūngao katoa, i whakatauhia ko te ngota tauira, ko te 3PVA-2Na Alg-5 Gly, he tauhohenga ake i ngā ngota tauira kē atu. E pā ana tēnei āhuatanga ki tō rātou hanganga. E rua noa iho ngā rōpū -COONa kei roto i te 3PVA-(C10)2NaAlg, ko ētahi atu hanganga ia e rua ngā rōpū -COONa engari he maha ngā rōpū OH kei roto, ko te tikanga ka piki ake tō rātou tauhohenga ki te taiao.
Hei tāpiritanga, ka whakaarohia ngā pūngao ionization (IE) o ngā hanganga katoa i roto i tēnei rangahau. He tawhā nui te pūngao ionization hei ine i te tauhohenga o te tauira i akohia. Ko te pūngao e hiahiatia ana hei neke i te irahiko mai i tētahi pūwāhi o te ngota ki te mutunga kore ka kiia ko te pūngao ionization. E tohu ana i te taumata o te ionization (arā, te tauhohenga) o te ngota. Ko te teitei ake o te pūngao ionization, ko te iti iho o te tauhohenga. Ko ngā hua IE o te 3PVA-(C10)2NaAlg e taunekeneke ana me ngā waeine glycerol 1, 2, 3, 4 me te 5 he -9.256, -9.393, -9.393, -9.248 me te -9.323 eV, ia, ko ngā IE o te glycerol me te 3PVA-(C10)2NaAlg he -5.157 me te -9.341 eV, ia. Nā te mea i heke te uara IP i te tāpiritanga o te glycerol, ka piki ake te tauhohenga ngota, ka whakarei ake i te whakamahinga o te ngota tauira PVA/NaAlg/glycerol i roto i ngā taputapu hiko.
Ko te tuarima o ngā whakaahuatanga i roto i te Ripanga 3 ko te Log P, koinei te logarithm o te tauwehenga wehewehe, ā, e whakamahia ana hei whakaahua mēnā he hydrophilic, he hydrophobic rānei te hanganga e akohia ana. Ko te uara Log P kino e tohu ana i te ngota hydrophilic, arā, ka tere te memeha i roto i te wai, ā, ka ngoikore te memeha i roto i ngā whakarewa waro. Ko te uara pai e tohu ana i te tukanga ritenga kē.
I runga i ngā hua i whiwhihia, ka taea te whakatau he wai-aroha ngā hanganga katoa, nā te mea ko ō rātou uara Log P (3PVA-(C10)2Na Alg − 1Gly, 3PVA-(C10)2Na Alg − 2Gly, 3PVA-(C10)2Na Alg − 3Gly, 3PVA-(C10)2Na Alg − 4Gly me 3PVA-(C10)2Na Alg − 5Gly) he -3.537, -5.261, -6.342, -7.423 me -8.504, ia, ko te uara Log P o te glycerol he -1.081 anake, ā, ko te 3PVA-(C10)2Na Alg he -3.100 anake. Ko te tikanga o tēnei ka rerekē ngā āhuatanga o te hanganga e akohia ana i te whakaurunga o ngā ngota wai ki roto i tōna hanganga.
Hei whakamutunga, ka tatauhia hoki ngā āheinga whakawhiti o ngā hanganga katoa i te taumata PM6 mā te whakamahi i tētahi tikanga haurua-mātauranga. I kitea i mua ko te āheinga whakawhiti o te nuinga o ngā rauemi e whakawhirinaki ana ki ngā āhuatanga maha. Ko te mea nui ko te rōrahi o te hanganga e akohia ana. Mō ngā hanganga katoa e uru ana ki te momo taunekeneke tuatahi i waenga i te 3PVA me te 2NaAlg (ka puta te taunekeneke mā te ngota waro nama 10), ka whakapai ake te āheinga whakawhiti mā te tāpiri i te glycerol. Ka piki ake te āheinga whakawhiti mai i te 29.690 Å ki te 35.076, 40.665, 45.177, 50.239 me te 54.638 Å nā ngā taunekeneke me ngā waeine glycerol 1, 2, 3, 4 me te 5. Nō reira, i kitea ko te ngota tauira me te kaha whakapōraruraru teitei rawa ko 3PVA-(C10)2NaAlg−5Gly, ko te ngota tauira me te kaha whakapōraruraru iti rawa ko 3PVA-(C10)2NaAlg, arā, 29.690 Å.
I whakaatuhia e te aromatawai o ngā whakaahuatanga QSAR ko te hanganga e tohu ana i te 3PVA-(C10)2NaAlg − 5Gly te mea tino tauhohe mō te taunekeneke tuatahi kua whakaarohia.
Mō te aratau taunekeneke tuarua i waenga i te trimer PVA me te dimer NaAlg, e whakaatu ana ngā hua he rite ā rātou utu ki ērā i whakaarohia i te wāhanga o mua mō te taunekeneke tuatahi. Kāore he utu hiko o ngā hanganga katoa, ko te tikanga kei roto katoa i te āhua whenua.
E ai ki te Ripanga 4, ko ngā uara TDM (i tatauhia i te taumata PM6) o te Wāhanga 1 Na Alg − 3PVA-Mid 1 Na Alg i piki ake mai i te 11.581 Debye ki te 15.756, 19.720, 21.756, 22.732, 15.507, me te 15.756 i te wā i tauhohe ai te Wāhanga 1 Na Alg − 3PVA-Mid 1 Na Alg ki ngā waeine 1, 2, 3, 4, 5, me te 6 o te glycerol. Heoi, ka heke te pūngao katoa i te pikinga ake o te maha o ngā waeine glycerol, ā, ina taunekeneke te Wāhanga 1 Na Alg − 3PVA- Waenganui 1 Na Alg me tētahi maha o ngā waeine glycerol (1 ki te 6), ko te pūngao katoa ko − 996.985, − 1129.013, − 1267.211, − 1321.775, − 1418.964, me te − 1637.432 eV, ia.
Mō te tūponotanga taunekeneke tuarua, ka tatauhia hoki te IP, te Log P me te polarizability i te taumata ariā PM6. Nō reira, i whakaarohia e rātou ngā whakaahuatanga tino kaha e toru o te tauhohenga ngota. Mō ngā hanganga e tohu ana i te End 1 Na Alg-3PVA-Mid 1 Na Alg e taunekeneke ana me ngā waeine glycerol 1, 2, 3, 4, 5 me te 6, ka piki te IP mai i te −9.385 eV ki te −8.946, −8.848, −8.430, −9.537, −7.997 me te −8.900 eV. Heoi, he iti ake te uara Log P i tatauhia nā te kirihou o te End 1 Na Alg-3PVA-Mid 1 Na Alg me te glycerol. I te pikinga o te ihirangi glycerol mai i te 1 ki te 6, ka huri ōna uara ki te -5.334, -6.415, -7.496, -9.096, -9.861 me te -10.53 hei utu mō te -3.643. Hei whakamutunga, i whakaatuhia e ngā raraunga polarizability ko te whakanui ake i te ihirangi glycerol i hua ake ai te pikinga o te polarizability o te Term 1 Na Alg- 3PVA- Mid 1 Na Alg. Ko te polarizability o te tauira ngota Term 1 Na Alg- 3PVA- Mid 1 Na Alg i piki ake mai i te 31.703 Å ki te 63.198 Å i muri i te taunekeneke me ngā waeine glycerol e 6. He mea nui kia mōhio ko te whakanui ake i te maha o ngā waeine glycerol i te tūponotanga taunekeneke tuarua ka mahia hei whakaū ahakoa te maha o ngā ngota me te hanganga matatini, ka pai ake tonu te mahi me te pikinga o te ihirangi glycerol. Nō reira, ka taea te kī ka taea e te tauira PVA/Na Alg/glycerin e wātea ana te whakakapi i ētahi o ngā pākahiko lithium-ion, engari me nui ake ngā rangahau me ngā whanaketanga e hiahiatia ana.
Ko te whakaahua i te kaha here o te mata ki te mea whakakōpiri me te aromatawai i ngā taunekeneke ahurei i waenga i ngā pūnaha me mōhio ki te momo here kei waenganui i ngā ngota e rua, te uaua o ngā taunekeneke i waenga i ngā ngota me ngā taunekeneke ā-roto, me te tohatoha o te kiato irahiko o te mata me te mea whakakōpiri. He mea nui te kiato irahiko i te pūwāhi matua here (BCP) i waenga i ngā ngota taunekeneke hei aromatawai i te kaha here i roto i te tātaritanga QTAIM. Ko te teitei ake o te kiato utu irahiko, ko te pumau ake o te taunekeneke honohono, ā, i te nuinga o te wā, ko te teitei ake o te kiato irahiko i ēnei pūwāhi matua. Heoi anō, mēnā he iti iho i te 0 te kiato pūngao irahiko katoa (H(r)) me te kiato utu Laplace (∇2ρ(r)), e tohu ana tēnei kei te noho ngā taunekeneke honohono (whānui). I tētahi atu taha, ina nui ake a ∇2ρ(r) me H(r) i te 0.54, e tohu ana tēnei kei te noho ngā taunekeneke kore-hono (anga kati) pērā i ngā here hauwai ngoikore, ngā kaha van der Waals me ngā taunekeneke hiko. I whakaatuhia e te tātaritanga QTAIM te āhua o ngā taunekeneke kore-tauhohenga i roto i ngā hanganga i rangahauhia e whakaaturia ana i ngā Pikitia 7 me te 8. I runga i te tātaritanga, ko ngā ngota tauira e tohu ana i te 3PVA − 2Na Alg me te Wāhanga 1 Na Alg − 3PVA –Mid 1 Na Alg i whakaatu i te pumau teitei ake i ngā ngota e taunekeneke ana me ngā waeine glycine rerekē. Nā te mea he maha ngā taunekeneke kore-tauhohenga e kitea nuitia ana i roto i te hanganga alginate pēnei i ngā taunekeneke hiko-pūmau me ngā here hauwai ka taea e te alginate te whakau i ngā hiato. Hei tāpiri, e whakaatu ana ā mātou hua i te hiranga o ngā taunekeneke kore-tauhohenga i waenga i ngā ngota tauira 3PVA − 2Na Alg me te Wāhanga 1 Na Alg − 3PVA –Mid 1 Na Alg me te glycine, e tohu ana he mahi nui tā te glycine ki te whakarerekē i te taiao hiko whānui o ngā hiato.
Tātaritanga QTAIM o te tauira ngota 3PVA − 2NaAlg e taunekeneke ana me (a) 0 Gly, (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, me (f) 5Gly.