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Saboda yawan albarkatun sodium, batirin sodium-ion (NIBs) suna wakiltar mafita mai kyau ga ajiyar makamashin lantarki. A halin yanzu, babban cikas ga ci gaban fasahar NIB shine rashin kayan lantarki waɗanda zasu iya adanawa/saki ions na sodium na dogon lokaci. Saboda haka, manufar wannan binciken ita ce a bincika tasirin ƙarin glycerol akan gaurayen polyvinyl alcohol (PVA) da sodium alginate (NaAlg) a matsayin kayan lantarki na NIB. Wannan binciken ya mayar da hankali kan bayanin alaƙar tsarin lantarki, zafi, da adadi (QSAR) na polymer electrolytes bisa ga gaurayen PVA, sodium alginate, da glycerol. Ana bincika waɗannan kaddarorin ta amfani da hanyoyin semi-empirical da ka'idar aiki mai yawa (DFT). Tunda nazarin tsarin ya bayyana cikakkun bayanai game da hulɗar da ke tsakanin PVA/alginate da glycerol, an binciki kuzarin gauraya (Eg). Sakamakon ya nuna cewa ƙara glycerol yana haifar da raguwar ƙimar Eg zuwa 0.2814 eV. Tsarin ƙarfin lantarki na ƙwayoyin halitta (MESP) yana nuna rarraba yankunan da ke da wadataccen electron da rashin wadataccen electron da cajin ƙwayoyin halitta a cikin tsarin electrolyte gaba ɗaya. Sigogin zafi da aka yi nazari a kansu sun haɗa da enthalpy (H), entropy (ΔS), ƙarfin zafi (Cp), makamashin Gibbs kyauta (G) da zafin samuwar. Bugu da ƙari, an binciki wasu bayanai game da alaƙar tsari-aiki (QSAR) kamar jimlar lokacin dipole (TDM), jimlar kuzari (E), yuwuwar ionization (IP), Log P da polarizability a cikin wannan binciken. Sakamakon ya nuna cewa H, ΔS, Cp, G da TDM sun ƙaru tare da ƙaruwar zafin jiki da abun ciki na glycerol. A halin yanzu, zafin samuwar, IP da E ya ragu, wanda ya inganta amsawa da polarizability. Bugu da ƙari, ta hanyar ƙara glycerol, ƙarfin tantanin halitta ya ƙaru zuwa 2.488 V. Lissafin DFT da PM6 bisa ga electrolytes na PVA/Na Alg masu glycerol masu inganci sun nuna cewa za su iya maye gurbin wasu batir lithium-ion saboda yawan aiki, amma ana buƙatar ƙarin haɓakawa da bincike.
Duk da cewa ana amfani da batirin lithium-ion (LIBs) sosai, amfaninsu yana fuskantar ƙuntatawa da yawa saboda ɗan gajeren lokacin zagayowar su, tsadar farashi, da kuma matsalolin tsaro. Batirin sodium-ion (SIBs) na iya zama madadin LIBs mai kyau saboda yawan samuwa, ƙarancin farashi, da kuma rashin guba ga sinadarin sodium. Batirin sodium-ion (SIBs) suna ƙara zama muhimmin tsarin adana makamashi ga na'urorin lantarki1. Batirin sodium-ion sun dogara sosai akan electrolytes don sauƙaƙe jigilar ion da samar da wutar lantarki2,3. Elektrolytes na ruwa galibi sun ƙunshi gishirin ƙarfe da abubuwan narkewa na halitta. Aikace-aikacen da ake amfani da su suna buƙatar la'akari da amincin electrolytes na ruwa, musamman lokacin da batirin ke fuskantar matsin lamba na zafi ko na lantarki4.
Ana sa ran batirin Sodium-ion (SIBs) za su maye gurbin batirin lithium-ion nan gaba kaɗan saboda yawan ajiyar teku, rashin guba, da ƙarancin kuɗin kayan aiki. Haɗa kayan nano ya hanzarta haɓaka ajiyar bayanai, na'urorin lantarki, da na gani. Babban tarin littattafai ya nuna amfani da nanostructures daban-daban (misali, ƙarfe oxides, graphene, nanotubes, da fullerenes) a cikin batirin sodium-ion. Bincike ya mayar da hankali kan haɓaka kayan anode, gami da polymers, don batirin sodium-ion saboda iyawarsu da kuma kyawun muhalli. Sha'awar bincike a fannin batirin polymer mai caji babu shakka zai ƙaru. Sabbin kayan polymer electrode tare da tsari da halaye na musamman suna iya share hanyar fasahar adana makamashi mai kyau ga muhalli. Duk da cewa an bincika kayan polymer electrode daban-daban don amfani a cikin batirin sodium-ion, wannan fanni har yanzu yana cikin matakan farko na haɓaka. Ga batirin sodium-ion, ana buƙatar bincika ƙarin kayan polymer tare da tsarin tsari daban-daban. Dangane da iliminmu na yanzu game da tsarin adana ions na sodium a cikin kayan polymer electrode, za a iya hasashen cewa ƙungiyoyin carbonyl, free radicals, da heteroatoms a cikin tsarin haɗin gwiwa na iya zama wuraren aiki don hulɗa da ions na sodium. Saboda haka, yana da mahimmanci a ƙirƙiri sabbin polymers tare da yawan waɗannan wuraren aiki. Gel polymer electrolyte (GPE) wata fasaha ce ta daban wacce ke inganta amincin baturi, watsawar ions, babu ɗigon ruwa, sassauci mai yawa, da kyakkyawan aiki12.
Matrices na polymer sun haɗa da kayan aiki kamar PVA da polyethylene oxide (PEO)13. Polymer mai permeable gel (GPE) yana hana ruwa electrolyte a cikin matrix na polymer, wanda ke rage haɗarin ɓuya idan aka kwatanta da masu raba kasuwanci14. PVA polymer ne mai lalata kwayoyin halitta. Yana da babban izinin aiki, yana da araha kuma ba shi da guba. An san kayan don halayen samar da fim, kwanciyar hankali na sinadarai da mannewa. Hakanan yana da ƙungiyoyin aiki (OH) da babban yawan haɗin gwiwa15,16,17. An yi amfani da dabarun haɗa polymer, ƙara plasticizer, ƙara composite da kuma in situ polymerization don inganta watsa wutar lantarki na polymer electrolytes na tushen PVA don rage lu'ulu'u na matrix da ƙara sassaucin sarka18,19,20.
Haɗawa wata hanya ce mai mahimmanci don haɓaka kayan polymeric don aikace-aikacen masana'antu. Ana amfani da haɗin polymer sau da yawa don: (1) inganta halayen sarrafa polymers na halitta a aikace-aikacen masana'antu; (2) inganta halayen sinadarai, na zahiri, da na inji na kayan da za a iya lalata su; da kuma (3) daidaitawa da buƙatar sabbin kayan da ke canzawa cikin sauri a masana'antar marufi na abinci. Ba kamar copolymerization ba, haɗa polymer tsari ne mai araha wanda ke amfani da hanyoyin jiki masu sauƙi maimakon hanyoyin sinadarai masu rikitarwa don cimma halayen da ake so21. Don samar da homopolymers, polymers daban-daban na iya hulɗa ta hanyar ƙarfin dipole-dipole, haɗin hydrogen, ko hadaddun canja wurin caji22,23. Haɗawa da aka yi daga polymers na halitta da na roba na iya haɗa kyakkyawan jituwa tare da kyawawan halayen injiniya, suna ƙirƙirar abu mafi kyau a farashin samarwa24,25. Saboda haka, an sami babban sha'awa wajen ƙirƙirar kayan polymeric masu dacewa ta hanyar haɗa polymers na roba da na halitta. Ana iya haɗa PVA tare da sodium alginate (NaAlg), cellulose, chitosan da sitaci26.
Sodium alginate wani nau'in polysaccharide ne na halitta wanda aka samo daga algae mai launin ruwan kasa na teku. Sodium alginate ya ƙunshi β-(1-4)-linked D-mannuronic acid (M) da α-(1-4)-linked L-guluronic acid (G) wanda aka tsara zuwa nau'ikan homopolymeric (poly-M da poly-G) da heteropolymeric tubalan (MG ko GM)27. Abubuwan da ke ciki da kuma dangantakar da ke tsakanin tubalan M da G suna da tasiri mai mahimmanci akan halayen sinadarai da na zahiri na alginate28,29. Ana amfani da Sodium alginate sosai kuma ana nazarinsa saboda lalacewarsa, daidaiton biocompatibility, ƙarancin farashi, kyawawan halayen samar da fim, da rashin guba. Duk da haka, adadi mai yawa na ƙungiyoyin hydroxyl (OH) da carboxylate (COO) kyauta a cikin sarkar alginate yana sa alginate ya zama mai hydrophilic sosai. Duk da haka, alginate yana da ƙarancin halayen injiniya saboda karyewarsa da taurinsa. Saboda haka, ana iya haɗa alginate da sauran kayan roba don inganta yanayin ruwa da halayen injiniya30,31.
Kafin ƙirƙirar sabbin kayan lantarki, ana amfani da lissafin DFT sau da yawa don kimanta yuwuwar ƙera sabbin kayan aiki. Bugu da ƙari, masana kimiyya suna amfani da ƙirar ƙwayoyin halitta don tabbatarwa da hasashen sakamakon gwaji, adana lokaci, rage ɓarnar sinadarai, da kuma hasashen halayen hulɗa32. Tsarin ƙwayoyin halitta ya zama wani reshe mai ƙarfi da mahimmanci na kimiyya a fannoni da yawa, gami da kimiyyar kayan aiki, kayan nanomaterials, sunadarai na lissafi, da gano magunguna33,34. Ta amfani da shirye-shiryen ƙira, masana kimiyya za su iya samun bayanan kwayoyin kai tsaye, gami da kuzari (zafin samuwar, yuwuwar ionization, kuzarin kunnawa, da sauransu) da lissafi (kusurwoyin haɗin gwiwa, tsawon haɗin gwiwa, da kusurwoyin juyawa)35. Bugu da ƙari, kaddarorin lantarki (caji, kuzarin gap na HOMO da LUMO, affinity na electron), kaddarorin spectral (halayen yanayin girgiza da ƙarfi kamar FTIR spectra), da kaddarorin girma (girma, yaɗuwa, viscosity, modulus, da sauransu)36 ana iya ƙididdige su.
LiNiPO4 yana nuna fa'idodi masu yuwuwa wajen yin gogayya da kayan lantarki masu inganci na batirin lithium-ion saboda yawan kuzarinsa (ƙarfin aiki na kimanin 5.1 V). Domin cikakken amfani da fa'idar LiNiPO4 a yankin ƙarfin lantarki mai yawa, ana buƙatar rage ƙarfin lantarki na aiki saboda electrolyte mai ƙarfin lantarki mai girma da aka haɓaka a yanzu zai iya kasancewa mai karko ne kawai a ƙarfin lantarki da ke ƙasa da 4.8 V. Zhang da abokan aikinsa sun binciki doping na dukkan ƙarfe masu canzawa na 3d, 4d, da 5d a cikin wurin Ni na LiNiPO4, sun zaɓi tsarin doping tare da kyakkyawan aikin lantarki, kuma sun daidaita ƙarfin lantarki na LiNiPO4 yayin da suke kiyaye kwanciyar hankali na aikin lantarki. Mafi ƙarancin ƙarfin lantarki na aiki da suka samu shine 4.21, 3.76, da 3.5037 don Ti, Nb, da Ta-doped LiNiPO4, bi da bi.
Saboda haka, manufar wannan binciken ita ce a ka'ida a binciki tasirin glycerol a matsayin mai plasticizer akan kaddarorin lantarki, bayanin QSAR da halayen zafi na tsarin PVA/NaAlg ta amfani da lissafin injina na quantum don amfani da shi a cikin batirin ion-ion mai caji. An yi nazarin hulɗar kwayoyin halitta tsakanin samfurin PVA/NaAlg da glycerol ta amfani da ka'idar kwayoyin halitta ta quantum atomic ta Bader (QTAIM).
An inganta samfurin kwayoyin halitta wanda ke wakiltar hulɗar PVA da NaAlg sannan tare da glycerol ta amfani da DFT. An ƙididdige samfurin ta amfani da software na Gaussian 0938 a Sashen Spectroscopy, Cibiyar Bincike ta Ƙasa, Alkahira, Masar. An inganta samfuran ta amfani da DFT a matakin B3LYP/6-311G(d, p) 39,40,41,42. Don tabbatar da hulɗar tsakanin samfuran da aka yi nazari a kansu, nazarin mitar da aka yi a matakin ka'idar yana nuna kwanciyar hankali na yanayin lissafi da aka inganta. Rashin mitoci marasa kyau a tsakanin dukkan mitoci da aka kimanta yana nuna tsarin da aka ƙididdige a cikin ainihin ma'aunin tabbatacce akan saman makamashi mai yuwuwa. An ƙididdige sigogin jiki kamar TDM, makamashin gap na HOMO/LUMO da MESP a matakin ka'idar ... Bugu da ƙari, an ƙididdige wasu sigogin zafi kamar zafin ƙarshe na samuwar, makamashin kyauta, entropy, enthalpy da ƙarfin zafi ta amfani da dabarun da aka bayar a cikin Jadawali na 1. An yi nazarin samfuran da aka yi nazari a kansu ta hanyar nazarin ka'idar quantum of atoms in molecules (QTAIM) don gano hulɗar da ke faruwa a saman tsarin da aka yi nazari a kai. An yi waɗannan lissafin ta amfani da umarnin "output=wfn" a cikin lambar software ta Gaussian 09 sannan aka nuna su ta amfani da lambar software ta Avogadro43.
Inda E shine makamashin ciki, P shine matsin lamba, V shine girma, Q shine musayar zafi tsakanin tsarin da muhallinsa, T shine zafin jiki, ΔH shine canjin enthalpy, ΔG shine canjin kuzari kyauta, ΔS shine canjin entropy, a da b sune sigogin girgiza, q shine cajin atomic, kuma C shine yawan electron atomic44,45. A ƙarshe, an inganta tsarin iri ɗaya kuma an ƙididdige sigogin QSAR a matakin PM6 ta amfani da lambar software ta SCIGRESS46 a Sashen Spectroscopy na Cibiyar Bincike ta Ƙasa da ke Alkahira, Masar.
A cikin aikinmu na baya47, mun kimanta samfurin da ya fi yiwuwa wanda ke bayanin hulɗar raka'o'i uku na PVA tare da raka'o'in NaAlg guda biyu, tare da glycerol yana aiki a matsayin mai plasticizer. Kamar yadda aka ambata a sama, akwai yuwuwar hulɗar PVA da NaAlg guda biyu. Samfura biyu, waɗanda aka sanya wa suna 3PVA-2Na Alg (bisa ga lambar carbon 10) da Term 1Na Alg-3PVA-Mid 1Na Alg, suna da ƙaramin ƙimar tazara ta makamashi48 idan aka kwatanta da sauran tsare-tsaren da aka yi la'akari da su. Saboda haka, an binciki tasirin ƙarin Gly akan mafi yuwuwar samfurin polymer gauraya na PVA/Na Alg ta amfani da tsare-tsaren biyu na ƙarshe: 3PVA-(C10)2Na Alg (wanda aka fi sani da 3PVA-2Na Alg don sauƙi) da Term 1 Na Alg − 3PVA-Mid 1 Na Alg. A cewar wallafe-wallafen, PVA, NaAlg da glycerol na iya samar da haɗin hydrogen mai rauni ne kawai tsakanin ƙungiyoyin aiki na hydroxyl. Tunda duka trimer na PVA da NaAlg da glycerol dimer sun ƙunshi ƙungiyoyin OH da yawa, ana iya samun hulɗar ta hanyar ɗaya daga cikin ƙungiyoyin OH. Hoto na 1 yana nuna hulɗar tsakanin ƙwayar glycerol ta samfurin da ƙwayar samfurin 3PVA-2Na Alg, kuma Hoto na 2 yana nuna samfurin da aka gina na hulɗar tsakanin ƙwayar samfurin Term 1Na Alg-3PVA-Mid 1Na Alg da yawan glycerol daban-daban.
Tsarin da aka inganta: (a) Gly da 3PVA − 2Na Alg suna hulɗa da (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, da (f) 5 Gly.
Tsarin da aka inganta na Term 1Na Alg- 3PVA –Mid 1Na Alg yana hulɗa da (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, da (f) 6 Gly.
Makamashin gibin band na electron muhimmin ma'auni ne da za a yi la'akari da shi yayin nazarin amsawar kowane abu na electrode. Domin yana bayyana halayen electrons lokacin da kayan ya fuskanci canje-canje na waje. Saboda haka, ya zama dole a kimanta kuzarin gibin band na electron na HOMO/LUMO ga duk tsarin da aka yi nazari a kai. Tebur na 2 yana nuna canje-canje a cikin kuzarin HOMO/LUMO na 3PVA-(C10)2Na Alg da Term 1Na Alg −3PVA- Mid 1Na Alg saboda ƙarin glycerol. A cewar ref47, ƙimar Eg na 3PVA-(C10)2Na Alg shine 0.2908 eV, yayin da ƙimar Eg na tsarin yana nuna yiwuwar hulɗa ta biyu (watau Term 1Na Alg −3PVA- Mid 1Na Alg) shine 0.5706 eV.
Duk da haka, an gano cewa ƙarin glycerol ya haifar da ɗan canji a ƙimar Eg na 3PVA-(C10)2Na Alg. Lokacin da 3PVA-(C10)2NaAlg ya yi hulɗa da raka'o'in glycerol 1, 2, 3, 4 da 5, ƙimar Eg ɗinsa ta zama 0.302, 0.299, 0.308, 0.289 da 0.281 eV, bi da bi. Duk da haka, akwai fahimta mai mahimmanci cewa bayan ƙara raka'o'in glycerol 3, ƙimar Eg ta zama ƙasa da ta 3PVA-(C10)2Na Alg. Samfurin da ke wakiltar hulɗar 3PVA-(C10)2Na Alg tare da raka'o'in glycerol guda biyar shine mafi yuwuwar samfurin hulɗa. Wannan yana nufin cewa yayin da adadin raka'o'in glycerol ke ƙaruwa, yuwuwar hulɗar ma tana ƙaruwa.
A halin yanzu, don yiwuwar hulɗa ta biyu, kuzarin HOMO/LUMO na ƙwayoyin samfurin da ke wakiltar Term 1Na Alg − 3PVA –Mid 1Na Alg- 1Gly, Term 1Na Alg − 3PVA –Mid 1Na Alg- 2Gly, Term 1Na Alg − 3PVA –Mid 1Na Alg- 3Gly, Term 1Na Alg − 3PVA –Mid 1Na Alg- 4Gly, Term 1Na Alg − 3PVA –Mid 1Na Alg- 5Gly da Term 1Na Alg − 3PVA –Mid 1Na Alg- 6Gly sun zama 1.343, 1.34 7, 0.976, 0.607, 0.348 da 0.496 eV, bi da bi. Tebur na 2 yana nuna kuzarin tazara tsakanin HOMO/LUMO da aka ƙididdige ga dukkan tsari. Bugu da ƙari, irin wannan ɗabi'ar yiwuwar hulɗar ƙungiyar farko an maimaita ta a nan.
Ka'idar band a cikin kimiyyar yanayin ƙarfi ta bayyana cewa yayin da rata tsakanin band na kayan lantarki ke raguwa, ƙarfin lantarki na kayan yana ƙaruwa. Doping hanya ce ta gama gari don rage rata tsakanin band na kayan sodium-ion cathode. Jiang et al. sun yi amfani da doping na Cu don inganta ƙarfin lantarki na kayan β-NaMnO2 masu layi. Ta amfani da lissafin DFT, sun gano cewa doping ya rage rata tsakanin band na kayan daga 0.7 eV zuwa 0.3 eV. Wannan yana nuna cewa doping na Cu yana inganta ƙarfin lantarki na kayan β-NaMnO2.
An bayyana MESP a matsayin makamashin hulɗa tsakanin rarrabawar cajin kwayoyin halitta da kuma caji mai kyau guda ɗaya. Ana ɗaukar MESP a matsayin kayan aiki mai tasiri don fahimtar da fassara halayen sinadarai da amsawa. Ana iya amfani da MESP don fahimtar hanyoyin hulɗa tsakanin kayan polymeric. MESP ya bayyana rarrabawar caji a cikin mahaɗin da ake nazari a kai. Bugu da ƙari, MESP yana ba da bayanai game da wuraren aiki a cikin kayan da ke ƙarƙashin nazarin32. Hoto na 3 yana nuna zane-zanen MESP na 3PVA-(C10) 2NaAlg, 3PVA-(C10) 2NaAlg − 1Gly, 3PVA-(C10) 2NaAlg − 2Gly, 3PVA-(C10) 2NaAlg − 3Gly, 3PVA-(C10) 2NaAlg − 4Gly, da 3PVA-(C10) 2NaAlg − 5Gly annabta a matakin ka'idar B3LYP/6-311G(d, p).
An ƙididdige ma'aunin MESP tare da B3LYP/6-311 g(d, p) don (a) Gly da 3PVA − 2Na Alg suna hulɗa da (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, da (f) 5 Gly.
A halin yanzu, Hoto na 4 ya nuna sakamakon da aka ƙididdige na MESP don Term 1Na Alg-3PVA – Mid 1Na Alg, Term 1Na Alg-3PVA – Mid 1Na Alg-1Gly, Term 1Na Alg-3PVA – Mid 1Na Alg- − 2Gly, Term 1Na Alg-3PVA – Mid 1Na Alg- − 3gly, Term 1Na Alg-3PVA – Mid 1Na Alg- − 4Gly, Term 1Na Alg- 3PVA – Mid 1Na Alg- 5gly da Term 1Na Alg- 3PVA – Mid 1Na Alg- 5gly, bi da bi. An wakilci MESP da aka ƙididdige a matsayin yanayin siffar. Layukan siffar suna wakiltar launuka daban-daban. Kowane launi yana wakiltar ƙimar electronegativity daban-daban. Launi ja yana nuna wuraren electronegative masu ƙarfi ko masu amsawa. A halin yanzu, launin rawaya yana wakiltar wuraren tsaka tsaki 49, 50, 51 a cikin tsarin. Sakamakon MESP ya nuna cewa amsawar 3PVA-(C10)2Na Alg ya ƙaru tare da ƙaruwar launin ja a kusa da samfuran da aka yi nazari a kansu. A halin yanzu, ƙarfin launin ja a cikin taswirar MESP na kwayar halittar samfurin Term 1Na Alg-3PVA – Mid 1Na Alg ya ragu saboda hulɗa da abubuwan glycerol daban-daban. Canjin rarraba launin ja a kusa da tsarin da aka gabatar yana nuna amsawar, yayin da ƙaruwar ƙarfi ya tabbatar da ƙaruwar electronegativity na kwayar halittar samfurin 3PVA-(C10)2Na Alg saboda ƙaruwar abubuwan glycerol.
B3LYP/6-311 g(d, p) an ƙididdige MESP Kalmar 1Na Alg-3PVA-Mid 1Na Alg tana hulɗa da (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, da (f) 6 Gly.
Duk tsarin da aka gabatar suna da sigogin zafinsu kamar enthalpy, entropy, ƙarfin zafi, kuzarin kyauta da zafin samuwar da aka ƙididdige a yanayin zafi daban-daban a cikin kewayon daga 200 K zuwa 500 K. Don bayyana halayen tsarin jiki, ban da nazarin halayensu na lantarki, yana da mahimmanci a yi nazarin halayen zafinsu a matsayin aikin zafin jiki saboda hulɗarsu da juna, wanda za a iya ƙididdige shi ta amfani da daidaitattun da aka bayar a cikin Tebur 1. Nazarin waɗannan sigogin zafin ana ɗaukarsa a matsayin muhimmiyar alama ta amsawa da kwanciyar hankali na irin waɗannan tsarin jiki a yanayin zafi daban-daban.
Dangane da enthalpy na trimer na PVA, da farko yana amsawa da NaAlg dimer, sannan ta hanyar rukunin OH da aka haɗa da sinadarin carbon #10, sannan a ƙarshe da glycerol. Enthalpy ma'auni ne na kuzarin da ke cikin tsarin thermodynamic. Enthalpy daidai yake da jimlar zafi a cikin tsarin, wanda yayi daidai da kuzarin ciki na tsarin tare da samfurin ƙarar sa da matsin lamba. A wata ma'anar, enthalpy yana nuna adadin zafi da aiki da aka ƙara ko aka cire daga wani abu52.
Siffa ta 5 tana nuna canje-canjen enthalpy yayin amsawar 3PVA-(C10)2Na Alg tare da yawan glycerol daban-daban. Takaitattun kalmomin A0, A1, A2, A3, A4, da A5 suna wakiltar ƙwayoyin samfurin 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, da 3PVA-(C10)2Na Alg − 5Gly, bi da bi. Siffa ta 5a ta nuna cewa enthalpy yana ƙaruwa tare da ƙaruwar zafin jiki da abun ciki na glycerol. Enthalpy na tsarin da ke wakiltar 3PVA-(C10)2NaAlg − 5Gly (watau, A5) a 200 K shine 27.966 cal/mol, yayin da enthalpy na tsarin da ke wakiltar 3PVA-2NaAlg a 200 K shine 13.490 cal/mol. A ƙarshe, tunda enthalpy yana da kyau, wannan amsawar endothermic ce.
An bayyana Entropy a matsayin ma'aunin kuzarin da ba a samu a cikin tsarin thermodynamic mai rufewa kuma sau da yawa ana ɗaukarsa a matsayin ma'aunin matsalar tsarin. Hoto na 5b yana nuna canjin entropy na 3PVA-(C10)2NaAlg tare da zafin jiki da kuma yadda yake hulɗa da raka'o'in glycerol daban-daban. Jadawalin ya nuna cewa entropy yana canzawa a layi yayin da zafin jiki ke ƙaruwa daga 200 K zuwa 500 K. Hoto na 5b ya nuna a sarari cewa entropy na samfurin 3PVA-(C10)2Na Alg yana kaiwa 200 cal/K/mol a 200 K saboda samfurin 3PVA-(C10)2Na Alg yana nuna ƙarancin rashin lafiyar lattice. Yayin da zafin jiki ke ƙaruwa, samfurin 3PVA-(C10)2Na Alg ya zama mara tsari kuma yana bayyana ƙaruwar entropy tare da ƙaruwar zafin jiki. Bugu da ƙari, a bayyane yake cewa tsarin 3PVA-C10 2Na Alg-5 Gly yana da mafi girman ƙimar entropy.
An lura da irin wannan hali a cikin Hoto na 5c, wanda ke nuna canjin ƙarfin zafi tare da zafin jiki. Ƙarfin zafi shine adadin zafi da ake buƙata don canza zafin wani adadin abu da aka bayar da 1 °C47. Hoto na 5c yana nuna canje-canje a cikin ƙarfin zafi na ƙwayar samfurin 3PVA-(C10)2NaAlg saboda hulɗa da raka'o'in glycerol 1, 2, 3, 4, da 5. Hoton ya nuna cewa ƙarfin zafi na ƙirar 3PVA-(C10)2NaAlg yana ƙaruwa a layi tare da zafin jiki. Ƙarar da aka lura a cikin ƙarfin zafi tare da ƙaruwar zafin jiki an danganta shi da girgizar thermal ta phonon. Bugu da ƙari, akwai shaida cewa ƙara yawan glycerol yana haifar da ƙaruwar ƙarfin zafi na ƙirar 3PVA-(C10)2NaAlg. Bugu da ƙari, tsarin ya nuna cewa 3PVA-(C10)2NaAlg−5Gly yana da ƙimar ƙarfin zafi mafi girma idan aka kwatanta da sauran tsare-tsare.
An ƙididdige wasu sigogi kamar makamashin kyauta da zafin ƙarshe na samuwa don tsarin da aka yi nazari a kai kuma an nuna su a Hoto na 5d da e, bi da bi. Zafin ƙarshe na samuwa shine zafi da aka saki ko aka sha yayin samuwar abu mai tsarki daga abubuwan da ke cikinsa a ƙarƙashin matsin lamba akai-akai. Ana iya bayyana makamashin kyauta a matsayin abu mai kama da makamashi, watau, ƙimarsa ta dogara ne akan adadin abu a cikin kowane yanayin thermodynamic. Makamashin kyauta da zafin samuwar 3PVA-(C10)2NaAlg−5Gly sune mafi ƙanƙanta kuma sun kasance -1318.338 da -1628.154 kcal/mol, bi da bi. Sabanin haka, tsarin da ke wakiltar 3PVA-(C10)2NaAlg yana da mafi girman kuzarin kyauta da zafin samuwar ƙimar -690.340 da -830.673 kcal/mol, bi da bi, idan aka kwatanta da sauran tsarin. Kamar yadda aka nuna a Hoto na 5, ana canza halaye daban-daban na zafi saboda hulɗa da glycerol. Makamashin kyauta na Gibbs yana da korau, yana nuna cewa tsarin da aka gabatar yana da karko.
PM6 ya ƙididdige sigogin zafi na tsantsar 3PVA- (C10) 2Na Alg (samfurin A0), 3PVA- (C10) 2Na Alg − 1 Gly (samfurin A1), 3PVA- (C10) 2Na Alg − 2 Gly (samfurin A2), 3PVA- (C10) 2Na Alg − 3 Gly (samfurin A3), 3PVA- (C10) 2Na Alg − 4 Gly (samfurin A4), da 3PVA- (C10) 2Na Alg − 5 Gly (samfurin A5), inda (a) shine enthalpy, (b) entropy, (c) ƙarfin zafi, (d) makamashi kyauta, da (e) zafin samuwar.
A gefe guda kuma, yanayin hulɗa na biyu tsakanin trimer na PVA da dimeric NaAlg yana faruwa a cikin ƙungiyoyin OH na ƙarshe da na tsakiya a cikin tsarin trimer na PVA. Kamar yadda yake a cikin rukuni na farko, an ƙididdige sigogin zafi ta amfani da matakin ka'ida iri ɗaya. Hoto na 6a-e yana nuna bambance-bambancen enthalpy, entropy, ƙarfin zafi, makamashi kyauta da, a ƙarshe, zafin samuwar. Hotuna na 6a-c sun nuna cewa ƙarfin enthalpy, entropy da ƙarfin zafi na Term 1 NaAlg-3PVA-Mid 1 NaAlg suna nuna irin wannan hali kamar rukunin farko lokacin hulɗa da raka'o'in glycerol 1, 2, 3, 4, 5 da 6. Bugu da ƙari, ƙimar su tana ƙaruwa a hankali tare da ƙaruwar zafin jiki. Bugu da ƙari, a cikin samfurin Term 1 Na Alg − 3PVA-Mid 1 Na Alg da aka gabatar, ƙimar enthalpy, entropy da ƙarfin zafi sun ƙaru tare da ƙaruwar abun ciki na glycerol. Gajerun kalmomi B0, B1, B2, B3, B4, B5 da B6 suna wakiltar waɗannan tsare-tsare bi da bi: Kalma 1 Na Alg − 3PVA- Mid 1 Na Alg, Kalma 1 Na Alg- 3PVA- Mid 1 Na Alg − 1 Gly, Kalma 1 Na Alg- 3PVA- Mid 1 Na Alg − 2gly, Kalma 1 Na Alg- 3PVA- Mid 1 Na Alg − 3gly, Kalma 1 Na Alg- 3PVA- Mid 1 Na Alg − 4 Gly, Kalma 1 Na Alg- 3PVA- Mid 1 Na Alg − 5 Gly da Kalma 1 Na Alg- 3PVA- Mid 1 Na Alg − 6 Gly. Kamar yadda aka nuna a Hoto na 6a–c, a bayyane yake cewa ƙimar enthalpy, entropy da ƙarfin zafi suna ƙaruwa yayin da adadin raka'o'in glycerol ke ƙaruwa daga 1 zuwa 6.
PM6 ya ƙididdige sigogin zafi na Tsari Mai Tsarki 1 Na Alg-3PVA- Mid 1 Na Alg (samfurin B0), Tsari Mai Tsarki 1 Na Alg-3PVA- Mid 1 Na Alg- 1 Gly (samfurin B1), Tsari Mai Tsarki 1 Na Alg- 3PVA- Mid 1 Na Alg- 2 Gly (samfurin B2), Tsari Mai Tsarki 1 Na Alg- 3PVA- Mid 1 Na Alg- 3 Gly (samfurin B3), Tsari Mai Tsarki 1 Na Alg- 3PVA- Mid 1 Na Alg- 4 Gly (samfurin B4), Tsari Mai Tsarki 1 Na Alg- 3PVA- Mid 1 Na Alg- 5 Gly (samfurin B5), da Tsari Mai Tsarki 1 Na Alg- 3PVA- Mid 1 Na Alg- 6 Gly (samfurin B6), gami da (a) enthalpy, (b) entropy, (c) ƙarfin zafi, (d) makamashi kyauta, da (e) zafin samuwar.
Bugu da ƙari, tsarin da ke wakiltar Term 1 Na Alg-3PVA- Mid 1 Na Alg-6 Gly yana da mafi girman ƙimar enthalpy, entropy da ƙarfin zafi idan aka kwatanta da sauran sifofi. Daga cikinsu, ƙimar su ta ƙaru daga 16.703 cal/mol, 257.990 cal/mol/K da 131.323 kcal/mol a Term 1 Na Alg-3PVA- Mid 1 Na Alg zuwa 33.223 cal/mol, 420.038 cal/mol/K da 275.923 kcal/mol a Term 1 Na Alg-3PVA- Mid 1 Na Alg-6 Gly, bi da bi.
Duk da haka, Figures 6d da e suna nuna dogaro da zafin jiki na makamashin kyauta da zafin ƙarshe na samuwa (HF). Ana iya bayyana HF a matsayin canjin enthalpy wanda ke faruwa lokacin da aka samar da mole ɗaya na wani abu daga abubuwan da ke cikinsa a ƙarƙashin yanayi na halitta da na yau da kullun. Ya bayyana daga siffar cewa makamashin kyauta da zafin ƙarshe na samuwar duk tsarin da aka yi nazari a kai suna nuna dogaro da layi akan zafin jiki, watau, suna ƙaruwa a hankali da layi tare da ƙaruwar zafin jiki. Bugu da ƙari, adadi ya kuma tabbatar da cewa tsarin da ke wakiltar Term 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly yana da mafi ƙarancin kuzarin kyauta da mafi ƙarancin HF. Duk sigogin biyu sun ragu daga -758.337 zuwa -899.741 K cal/mol a cikin kalmar 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly zuwa -1,476.591 da -1,828.523 K cal/mol. Daga sakamakon ya bayyana cewa HF ​​yana raguwa tare da ƙaruwar na'urorin glycerol. Wannan yana nufin cewa saboda ƙaruwar ƙungiyoyi masu aiki, amsawar kuma yana ƙaruwa kuma don haka ana buƙatar ƙarancin kuzari don aiwatar da amsawar. Wannan yana tabbatar da cewa ana iya amfani da PVA/NaAlg mai filastik a cikin batura saboda yawan amsawar sa.
Gabaɗaya, tasirin zafin jiki ya kasu kashi biyu: tasirin ƙarancin zafin jiki da tasirin zafin jiki mai yawa. Ana jin tasirin ƙarancin zafin jiki galibi a ƙasashe da ke da manyan latitudes, kamar Greenland, Kanada, da Rasha. A lokacin hunturu, zafin iska na waje a waɗannan wurare yana ƙasa da digiri sifili Celsius. Tsawon rai da aikin batirin lithium-ion na iya shafar ƙarancin zafin jiki, musamman waɗanda ake amfani da su a cikin motocin lantarki masu haɗaka, motocin lantarki masu tsabta, da motocin lantarki masu haɗaka. Tafiya ta sararin samaniya wani yanayi ne mai sanyi wanda ke buƙatar batirin lithium-ion. Misali, zafin jiki a duniyar Mars na iya raguwa zuwa digiri -120 na Celsius, wanda ke haifar da babban cikas ga amfani da batirin lithium-ion a cikin sararin samaniya. Ƙananan yanayin zafi na aiki na iya haifar da raguwar saurin canja wurin caji da aikin amsawar sinadarai na batirin lithium-ion, wanda ke haifar da raguwar yawan watsawar ions na lithium a cikin electrode da kuma ionic conductivity a cikin electrolyte. Wannan lalacewa yana haifar da raguwar ƙarfin kuzari da ƙarfi, kuma wani lokacin ma yana raguwar aiki53.
Tasirin zafin jiki mai yawa yana faruwa a wurare daban-daban na aikace-aikace, gami da yanayin zafi mai yawa da ƙasa, yayin da tasirin zafin jiki mai ƙasa galibi yana iyakance ga yanayin aikace-aikacen zafin jiki mai ƙasa. Ana ƙayyade tasirin zafin jiki mai ƙasa ta hanyar yanayin zafi na yanayi, yayin da tasirin zafin jiki mai yawa yawanci ana danganta shi da yanayin zafi mai yawa a cikin batirin lithium-ion yayin aiki.
Batirin Lithium-ion yana samar da zafi a ƙarƙashin yanayin wutar lantarki mai ƙarfi (gami da caji da sauri da kuma fitar da zafi da sauri), wanda ke haifar da ƙaruwar zafin ciki. Fuskantar yanayin zafi mai yawa na iya haifar da lalacewar aikin baturi, gami da asarar ƙarfi da ƙarfi. Yawanci, asarar lithium da dawo da kayan aiki a yanayin zafi mai yawa yana haifar da asarar ƙarfi, kuma asarar wutar lantarki ta faru ne saboda ƙaruwar juriyar ciki. Idan zafin ya fita daga iko, kwararar zafi tana faruwa, wanda a wasu lokuta na iya haifar da ƙonewa kwatsam ko ma fashewa.
Lissafin QSAR hanya ce ta ƙira ta lissafi ko lissafi da ake amfani da ita don gano alaƙar da ke tsakanin ayyukan halittu da halayen tsarin mahaɗan. An inganta dukkan ƙwayoyin da aka tsara kuma an ƙididdige wasu kaddarorin QSAR a matakin PM6. Tebur na 3 ya lissafa wasu daga cikin bayanin QSAR da aka ƙididdige. Misalan irin waɗannan bayanin sune caji, TDM, jimillar kuzari (E), ƙarfin ionization (IP), Log P, da polarizability (duba Tebur 1 don dabarun tantance IP da Log P).
Sakamakon lissafi ya nuna cewa jimillar cajin dukkan tsarin da aka yi nazari a kansu sifili ne tunda suna cikin yanayin ƙasa. A farkon yuwuwar hulɗa, TDM na glycerol shine 2.788 Debye da 6.840 Debye don 3PVA-(C10) 2Na Alg, yayin da aka ƙara ƙimar TDM zuwa 17.990 Debye, 8.848 Debye, 5.874 Debye, 7.568 Debye da 12.779 Debye lokacin da 3PVA-(C10) 2Na Alg ya yi hulɗa da raka'a 1, 2, 3, 4 da 5 na glycerol, bi da bi. Mafi girman ƙimar TDM, mafi girman amsawarsa da muhalli.
An kuma ƙididdige jimillar kuzarin (E), kuma an gano ƙimar E na glycerol da 3PVA-(C10)2 NaAlg sun kasance -141.833 eV da -200092.503 eV, bi da bi. A halin yanzu, tsarin da ke wakiltar 3PVA-(C10)2 NaAlg yana hulɗa da raka'o'in glycerol 1, 2, 3, 4 da 5; E ya zama -996.837, -1108.440, -1238.740, -1372.075 da -1548.031 eV, bi da bi. Ƙara yawan glycerol yana haifar da raguwar jimillar kuzarin don haka ga ƙaruwar amsawar. Dangane da jimillar lissafin kuzarin, an kammala da cewa ƙwayar samfurin, wacce ita ce 3PVA-2Na Alg-5 Gly, ta fi amsawa fiye da sauran ƙwayoyin samfurin. Wannan lamari yana da alaƙa da tsarin su. 3PVA-(C10)2NaAlg ya ƙunshi ƙungiyoyi biyu kawai na -COONa, yayin da sauran tsarin suka ƙunshi ƙungiyoyi biyu na -COONa amma suna ɗauke da ƙungiyoyin OH da yawa, wanda ke nufin cewa amsawar su ga muhalli yana ƙaruwa.
Bugu da ƙari, an yi la'akari da kuzarin ionization (IE) na dukkan tsarin a cikin wannan binciken. Makamashin ionization muhimmin siga ne don auna amsawar samfurin da aka yi nazari a kai. Makamashin da ake buƙata don motsa electron daga wani wuri na kwayar halitta zuwa rashin iyaka ana kiransa makamashin ionization. Yana wakiltar matakin ionization (watau amsawa) na kwayar halitta. Mafi girman kuzarin ionization, ƙarancin amsawa. Sakamakon IE na 3PVA-(C10)2NaAlg yana hulɗa da raka'o'in glycerol 1, 2, 3, 4 da 5 sune -9.256, -9.393, -9.393, -9.248 da -9.323 eV, bi da bi, yayin da IE na glycerol da 3PVA-(C10)2NaAlg sune -5.157 da -9.341 eV, bi da bi. Tunda ƙarin glycerol ya haifar da raguwar ƙimar IP, amsawar ƙwayoyin halitta ta ƙaru, wanda ke haɓaka amfani da ƙwayar samfurin PVA/NaAlg/glycerol a cikin na'urorin lantarki.
Bayani na biyar a cikin Tebur 3 shine Log P, wanda shine logarithm na ma'aunin rabuwa kuma ana amfani da shi don bayyana ko tsarin da ake nazarin hydrophilic ne ko hydrophobic. Darajar Log P mara kyau yana nuna kwayar hydrophilic, ma'ana yana narkewa cikin ruwa cikin sauƙi kuma yana narkewa cikin ƙarancin sinadarai na halitta. Darajar mai kyau tana nuna akasin haka.
Dangane da sakamakon da aka samu, za a iya kammala da cewa dukkan tsarin suna da ruwa, tunda ƙimar Log P ɗinsu (3PVA-(C10)2Na Alg − 1Gly, 3PVA-(C10)2Na Alg − 2Gly, 3PVA-(C10)2Na Alg − 3Gly, 3PVA-(C10)2Na Alg − 4Gly da 3PVA-(C10)2Na Alg − 5Gly) sune -3.537, -5.261, -6.342, -7.423 da -8.504, bi da bi, yayin da ƙimar Log P na glycerol shine -1.081 kawai kuma 3PVA-(C10)2Na Alg shine -3.100 kawai. Wannan yana nufin cewa halayen tsarin da ake nazarin zai canza yayin da aka haɗa ƙwayoyin ruwa cikin tsarinsa.
A ƙarshe, ana ƙididdige polarizability na dukkan gine-gine a matakin PM6 ta amfani da hanyar semi-empirical. An lura a baya cewa polarizability na yawancin kayan ya dogara da abubuwa daban-daban. Mafi mahimmanci abu shine girman tsarin da ake nazari a kai. Ga duk gine-gine da suka shafi nau'in hulɗar farko tsakanin 3PVA da 2NaAlg (hulɗar tana faruwa ta hanyar lambar atom na carbon 10), polarizability yana inganta ta hanyar ƙara glycerol. Polarizability yana ƙaruwa daga 29.690 Å zuwa 35.076, 40.665, 45.177, 50.239 da 54.638 Å saboda hulɗar da ke tsakanin raka'o'in glycerol 1, 2, 3, 4 da 5. Saboda haka, an gano cewa ƙwayar samfurin da ke da mafi girman polarizability shine 3PVA-(C10)2NaAlg−5Gly, yayin da ƙwayar samfurin da ke da mafi ƙarancin polarizability shine 3PVA-(C10)2NaAlg, wanda shine 29.690 Å.
Kimantawa kan bayanin QSAR ya nuna cewa tsarin da ke wakiltar 3PVA-(C10)2NaAlg − 5Gly shine mafi amsawa ga hulɗar farko da aka gabatar.
Ga yanayin hulɗa na biyu tsakanin na'urar trimer PVA da na'urar dimer NaAlg, sakamakon ya nuna cewa cajinsu yayi kama da wanda aka gabatar a sashin da ya gabata don hulɗar farko. Duk gine-gine ba su da cajin lantarki, wanda ke nufin cewa duk suna cikin yanayin ƙasa.
Kamar yadda aka nuna a Jadawali na 4, ƙimar TDM (wanda aka ƙididdige a matakin PM6) na Term 1 Na Alg − 3PVA-Mid 1 Na Alg ya ƙaru daga 11.581 Debye zuwa 15.756, 19.720, 21.756, 22.732, 15.507, da 15.756 lokacin da Term 1 Na Alg − 3PVA-Mid 1 Na Alg ya yi martani da raka'a 1, 2, 3, 4, 5, da 6 na glycerol. Duk da haka, jimillar kuzarin yana raguwa tare da ƙaruwar adadin raka'o'in glycerol, kuma lokacin da Term 1 Na Alg − 3PVA- Mid 1 Na Alg ya yi hulɗa da wani adadin raka'o'in glycerol (1 zuwa 6), jimlar kuzarin shine − 996.985, − 1129.013, − 1267.211, − 1321.775, − 1418.964, da − 1637.432 eV, bi da bi.
Don yiwuwar hulɗa ta biyu, ana ƙididdige IP, Log P da polarizability a matakin ka'idar PM6. Saboda haka, sun yi la'akari da bayyanai uku mafi ƙarfi na amsawar kwayoyin halitta. Ga tsarin da ke wakiltar End 1 Na Alg-3PVA-Mid 1 Na Alg da ke hulɗa da raka'o'in glycerol 1, 2, 3, 4, 5 da 6, IP yana ƙaruwa daga −9.385 eV zuwa −8.946, −8.848, −8.430, −9.537, −7.997 da −8.900 eV. Duk da haka, ƙimar Log P da aka ƙididdige ta ƙasa ce saboda plasticization na End 1 Na Alg-3PVA-Mid 1 Na Alg tare da glycerol. Yayin da yawan glycerol ke ƙaruwa daga 1 zuwa 6, ƙimarsa ta zama -5.334, -6.415, -7.496, -9.096, -9.861 da -10.53 maimakon -3.643. A ƙarshe, bayanan polarizability sun nuna cewa ƙara yawan glycerol ya haifar da ƙaruwar polarizability na Term 1 Na Alg-3PVA- Mid 1 Na Alg. Polarizability na samfurin Term 1 Na Alg-3PVA- Mid 1 Na Alg ya ƙaru daga 31.703 Å zuwa 63.198 Å bayan hulɗa da raka'o'in glycerol 6. Yana da mahimmanci a lura cewa ƙara yawan raka'o'in glycerol a cikin yuwuwar hulɗa ta biyu ana aiwatar da shi don tabbatar da cewa duk da yawan atoms da tsari mai rikitarwa, har yanzu ana inganta aikin tare da ƙaruwar abun ciki na glycerol. Saboda haka, za a iya cewa samfurin PVA/Na Alg/glycerin da ake da shi zai iya maye gurbin batirin lithium-ion kaɗan, amma ana buƙatar ƙarin bincike da haɓakawa.
Haɓaka ƙarfin ɗaure saman da adsorbate da kuma kimanta hulɗar da ke tsakanin tsarin yana buƙatar sanin nau'in haɗin da ke tsakanin kowace ƙwayar zarra biyu, sarkakiyar hulɗar intermolecular da intramolecular, da kuma rarraba yawan electron na saman da adsorbent. Yawan electron a ma'aunin haɗin gwiwa (BCP) tsakanin ƙwayoyin zarra masu hulɗa yana da mahimmanci don tantance ƙarfin haɗin gwiwa a cikin nazarin QTAIM. Mafi girman yawan cajin electron, haka nan yawan hulɗar covalent ya fi ƙarfi kuma, gabaɗaya, mafi girman yawan electron a waɗannan mahimman wurare. Bugu da ƙari, idan duka jimlar yawan kuzarin electron (H(r)) da yawan cajin Laplace (∇2ρ(r)) sun ƙasa da 0, wannan yana nuna kasancewar hulɗar covalent (general). A gefe guda kuma, lokacin da ∇2ρ(r) da H(r) suka fi 0.54, yana nuna kasancewar hulɗar da ba ta covalent (rufe harsashi) ba kamar haɗin hydrogen mai rauni, ƙarfin van der Waals da hulɗar electrostatic. Binciken QTAIM ya bayyana yanayin hulɗar da ba ta da alaƙa da juna a cikin tsarin da aka yi nazari a kai kamar yadda aka nuna a cikin Hotuna na 7 da 8. Dangane da binciken, ƙwayoyin samfurin da ke wakiltar 3PVA − 2Na Alg da Term 1 Na Alg − 3PVA –Mid 1 Na Alg sun nuna kwanciyar hankali mafi girma fiye da ƙwayoyin da ke hulɗa da raka'o'in glycine daban-daban. Wannan saboda yawancin hulɗar da ba ta da alaƙa da juna waɗanda suka fi yawa a cikin tsarin alginate kamar hulɗar electrostatic da haɗin hydrogen suna ba da damar alginate ya daidaita mahaɗan. Bugu da ƙari, sakamakonmu yana nuna mahimmancin hulɗar da ba ta da alaƙa da juna tsakanin ƙwayoyin samfurin 3PVA − 2Na Alg da Term 1 Na Alg − 3PVA –Mid 1 Na Alg da glycine, yana nuna cewa glycine yana taka muhimmiyar rawa wajen gyara yanayin lantarki na mahaɗan.
Binciken QTAIM na samfurin molecule 3PVA − 2NaAlg yana hulɗa da (a) 0 Gly, (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, da (f) 5Gly.