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Bitewe n’umusaruro mwinshi wa sodium, bateri za sodium-ion (NIBs) ni igisubizo cyiza cyo kubika ingufu za electrochemical. Muri iki gihe, imbogamizi ikomeye mu iterambere ry’ikoranabuhanga rya NIB ni ibura ry’ibikoresho bya electrode bishobora kubika/kurekura iyoni za sodium mu buryo butunguranye igihe kirekire. Kubwibyo, intego y’ubu bushakashatsi ni ugusesengura mu buryo bw’inyigo ingaruka zo kongeramo glycerol ku mvange za polyvinyl alcohol (PVA) na sodium alginate (NaAlg) nk’ibikoresho bya electrode bya NIB. Ubu bushakashatsi bwibanda ku bisobanuro bya elegitoroniki, ubushyuhe, n’imiterere y’imiterere n’ibikorwa (QSAR) bya electrolyte za polymer zishingiye kuri PVA, sodium alginate, na glycerol. Iyi miterere irasuzumwa hakoreshejwe uburyo bwa semi-empirical na density functional theory (DFT). Kubera ko isesengura ry’imiterere ryagaragaje ibisobanuro birambuye ku mikoranire iri hagati ya PVA/alginate na glycerol, ingufu z’icyuho cya band (Eg) zasuzumwe. Ibisubizo bigaragaza ko kongeramo glycerol bituma agaciro ka Eg kagabanuka kagera kuri 0.2814 eV. Ubuso bw'ubushobozi bwa molekile bukoresha electrostatic potential (MESP) bwerekana ikwirakwizwa ry'uturere dukungahaye kuri electron n'utworoshye hamwe n'ingufu za molekile muri sisitemu yose ya electrolyte. Ibipimo by'ubushyuhe byizwe birimo enthalpy (H), entropy (ΔS), ubushobozi bw'ubushyuhe (Cp), ingufu zitagira Gibbs (G) n'ubushyuhe bwo gukora. Byongeye kandi, ibisobanuro byinshi by'imiterere n'ibikorwa (QSAR) nka total dipole moment (TDM), ingufu zose (E), ubushobozi bwa ionization (IP), Log P na polarizability byakoreweho ubushakashatsi muri ubu bushakashatsi. Ibisubizo byagaragaje ko H, ΔS, Cp, G na TDM byiyongereye uko ubushyuhe n'ingano ya glycerol byiyongera. Hagati aho, ubushyuhe bwo gukora, IP na E bwaragabanutse, bituma reactivity na polarizability birushaho kwiyongera. Byongeye kandi, hongewemo glycerol, voltage ya selile yariyongereye igera kuri 2.488 V. DFT na PM6 hashingiwe ku mibare ya PVA/Na Alg glycerol ihendutse igaragaza ko ishobora gusimbuza igice bateri za lithium-ion bitewe n'imikorere yazo myinshi, ariko hakenewe izindi kunoza n'ubushakashatsi.
Nubwo bateri za lithium-ion (LIBs) zikoreshwa cyane, ikoreshwa ryazo rihura n'imbogamizi nyinshi bitewe n'igihe cyazo kigufi, ikiguzi kinini, n'ibibazo by'umutekano. Bateri za sodium-ion (SIBs) zishobora kuba ubundi buryo bwiza bwo gusimbura LIBs bitewe n'uko ziboneka cyane, igiciro gito, no kudahumanya igice cya sodium. Bateri za sodium-ion (SIBs) zirimo kuba sisitemu ikomeye yo kubika ingufu ku bikoresho bya elegitoroniki1. Bateri za sodium-ion zishingikiriza cyane kuri electrolytes kugira ngo zorohereze gutwara iyoni no gukora umuriro w'amashanyarazi2,3. Electrolytes z'amazi zigizwe ahanini n'umunyu w'icyuma n'ibintu bishongesha ibinyabuzima. Ikoreshwa mu buryo bufatika risaba gusuzuma neza umutekano w'electrolytes z'amazi, cyane cyane iyo bateri ihuye n'ubushyuhe cyangwa amashanyarazi4.
Bateri za sodium-ion (SIBs) zitezweho gusimbura bateri za lithium-ion mu gihe cya vuba bitewe n’ubwinshi bwazo mu nyanja, uburozi budahumanya, ndetse n’igiciro gito cy’ibikoresho. Guhuza ibikoresho bya nanomateri byihutishije iterambere ryo kubika amakuru, ibikoresho by’ikoranabuhanga n’iby’urumuri. Inyandiko nyinshi zagaragaje ikoreshwa ry’imiterere itandukanye ya nano (urugero: oxyde z’icyuma, graphene, nanotubes, na fullerenes) muri bateri za sodium-ion. Ubushakashatsi bwibanze ku iterambere ry’ibikoresho bya anode, harimo na polymers, kuri bateri za sodium-ion bitewe n’uburyo zikora neza kandi zinogeye ibidukikije. Nta gushidikanya ko ubushake bw’ubushakashatsi mu bijyanye na bateri za polymer zishobora kongera gukoreshwa buzagenda bwiyongera. Ibikoresho bishya bya polymer electrode bifite imiterere n’imiterere yihariye bishobora gutegurira inzira ikoranabuhanga ryo kubika ingufu ritangiza ibidukikije. Nubwo ibikoresho bitandukanye bya polymer electrode byashakishijwe kugira ngo bikoreshwe muri bateri za sodium-ion, uru rwego ruracyari mu ntangiriro z’iterambere. Kuri bateri za sodium-ion, ibikoresho byinshi bya polymer bifite imiterere itandukanye y’imiterere bigomba gusuzumwa. Dukurikije ubumenyi bwacu ubu ku bijyanye n'uburyo bwo kubika iyoni za sodium mu bikoresho bya electrode ya polymer, dushobora gukeka ko amatsinda ya karuboni, radicals yigenga, na heteroatomes muri sisitemu ihuriweho bishobora gukora nk'ahantu bikora neza ho gukorana na iyoni za sodium. Kubwibyo, ni ngombwa gukora polymers nshya zifite ubucucike bwinshi bw'izi hantu bikora. Gel polymer electrolyte (GPE) ni ikoranabuhanga rindi rituma bateri ikora neza, ikora neza, idasohoka, ihinduka ryinshi, kandi igakora neza12.
Matrices ya polymer irimo ibikoresho nka PVA na polyethylene oxide (PEO)13. Polimeri ishobora kwinjira muri gel (GPE) ibuza electrolyte y'amazi mu matrix ya polymer, ibi bigabanya ibyago byo kuva amazi ugereranije n'ibikoresho byo gutandukanya ibintu by'ubucuruzi14. PVA ni polymeri ibora. Ifite ubushobozi bwo gukora filime, ihendutse kandi ntigira uburozi. Ibikoresho bizwiho ubushobozi bwo gukora filime, kugumana imiti no gufatana. Ifite kandi amatsinda y'imikorere (OH) hamwe n'ubucucike bwinshi bwo guhuza 15,16,17. Uburyo bwo kuvanga polymer, kongeramo plasticizer, kongeramo ibintu bivanze hamwe na polymerization muri situ bwakoreshejwe kugira ngo hongerwe uburyo electrolyte za polymer zishingiye kuri PVA zikora kugira ngo bigabanye crystallinity ya matrix no kongera flexibility ya chain18,19,20.
Kuvanga ni uburyo bw'ingenzi mu gukora ibikoresho bya polymeri mu nganda. Uruvange rwa polymeri rukunze gukoreshwa mu: (1) kunoza imiterere y'imikorere ya polymeri karemano mu nganda; (2) kunoza imiterere ya chemical, physique, na mekanike y'ibikoresho bishobora kubora; na (3) guhuza n'impinduka zitunguranye z'ibikenewe mu nganda zipakira ibiryo. Bitandukanye na copolymerize, kuvanga polymeri ni inzira ihendutse ikoresha inzira zoroshye zifatika aho gukoresha inzira zigoye za chemical kugira ngo ugere ku miterere wifuza21. Kugira ngo hakorwe homopolymeri, polymeri zitandukanye zishobora gukorana binyuze mu mbaraga za dipole-dipole, imigozi ya hydrogeni, cyangwa complexes zo kohereza charge22,23. Uruvange rukozwe muri polymeri karemano n'izikozwe mu nganda rushobora guhuza imiterere myiza ya biocompatibility n'imiterere myiza ya mechanical, bigatuma ibintu byiza ku giciro gito cyo gukora24,25. Kubwibyo, habayeho ubushake bukomeye mu gukora ibikoresho bya polymeri bifite akamaro ka biorelevant binyuze mu kuvanga polymeri za synthetic na karemano. PVA ishobora guhuzwa na sodium alginate (NaAlg), cellulose, chitosan na starch26.
Alginate ya sodium ni polysaccharide karemano ya polymer na anionic ikomoka mu bimera by'umukara byo mu mazi. Alginate ya sodium igizwe na aside D-mannuronic (M) ifitanye isano na β-(1-4) na aside L-guluronic (G) ifatanye na α-(1-4) igizwe na aside L-guluronic (G) igizwe n'imiterere ya homopolymer (poly-M na poly-G) na heteropolymeric blocks (MG cyangwa GM)27. Ingano n'ikigereranyo cy'ibice bya M na G bigira ingaruka zikomeye ku miterere ya shimi n'iy'umubiri ya alginate28,29. Alginate ya sodium ikoreshwa cyane kandi yigwa bitewe no kwangirika kwayo, kuba ihuye n'ibinyabuzima, ihendutse, ubushobozi bwo gukora filime nziza, no kudahumanya. Ariko, umubare munini w'amatsinda ya hydroxyl (OH) na carboxylate (COO) mu ruhererekane rwa alginate bituma alginate ikunda cyane amazi. Ariko, alginate ifite ubushobozi buke bwo gukora bitewe no kwangirika no gukomera kwayo. Bityo, alginate ishobora guhuzwa n'ibindi bikoresho by'ubukorikori kugira ngo yongere ubushobozi bwo kumenya amazi n'imiterere ya mekanike30,31.
Mbere yo gushushanya ibikoresho bishya bya electrode, imibare ya DFT ikunze gukoreshwa mu gusuzuma ubushobozi bwo gukora ibikoresho bishya. Byongeye kandi, abahanga mu bya siyansi bakoresha modeling ya molekile kugira ngo bemeze kandi bahanure ibyavuye mu bushakashatsi, bazigama igihe, bagabanya imyanda ya shimi, kandi bahanure imyitwarire y'imikoranire32. modeling ya molekile yabaye ishami rikomeye kandi ry'ingenzi rya siyansi mu nzego nyinshi, harimo siyansi y'ibikoresho, nanomaterials, chemistry y'amabarura, no kuvumbura imiti33,34. Bakoresheje gahunda zo kwerekana, abahanga mu bya siyansi bashobora kubona amakuru ya molekile mu buryo butaziguye, harimo ingufu (ubushyuhe bwo gukora, ubushobozi bwa ionization, ingufu zo gukora, nibindi) na geometry (inguni z'imigozi, uburebure bw'imigozi, n'inguni za torsion)35. Byongeye kandi, imiterere ya elegitoroniki (charge, HOMO na LUMO band gap energy, electron affinity), imiterere ya spectral (uburyo bwo guhindagura n'imbaraga nka FTIR spectra), n'imiterere y'ubwinshi (ingano, gukwirakwira, viscosity, modulus, nibindi)36 irashobora kubarwa.
LiNiPO4 igaragaza ibyiza bishobora kubaho mu guhangana n'ibikoresho bya electrode ya lithium-ion bateri nziza bitewe n'ubucucike bwayo buhanitse bw'ingufu (voltage ikora ya 5.1 V). Kugira ngo bakoreshe neza inyungu ya LiNiPO4 mu gace gafite voltage nyinshi, voltage ikora igomba kugabanuka kuko electrolyte ifite voltage nyinshi ikora ubu ishobora kuguma idahindagurika ku muvuduko uri munsi ya 4.8 V. Zhang n'abandi bakoze ubushakashatsi ku bijyanye no gukoresha doping y'ibyuma byose bya 3d, 4d, na 5d mu gace ka Ni ka LiNiPO4, bahitamo imiterere ya doping ifite imikorere myiza ya electrochemical, kandi bahindura voltage ikora ya LiNiPO4 mu gihe bakomeza guhagarara neza k'imikorere yayo ya electrochemical. Voltage nkeya babonye zari 4.21, 3.76, na 3.5037 kuri Ti, Nb, na Ta-doped LiNiPO4, uko bikurikirana.
Bityo rero, intego y'ubu bushakashatsi ni ugusesengura mu buryo bw'imitekerereze ingaruka za glycerol nk'ibumba ku miterere y'ikoranabuhanga, ibisobanuro bya QSAR n'imiterere y'ubushyuhe bwa sisitemu ya PVA / NaAlg hakoreshejwe imibare ya quantum mechanical kugira ngo ikoreshwe muri bateri za ion-ion zishobora kongera gukoreshwa. Imikoranire ya molekile hagati ya PVA / NaAlg model na glycerol yasesenguwe hakoreshejwe inyigisho ya Bader ya quantum atomic of molecules (QTAIM).
Icyitegererezo cya molekile kigaragaza imikoranire ya PVA na NaAlg hanyuma na glycerol cyatunganyijwe hakoreshejwe DFT. Icyitegererezo cyabazwe hakoreshejwe porogaramu ya Gaussian 0938 mu Ishami rya Spectroscopy, Ikigo cy'Igihugu cy'Ubushakashatsi, Cairo, mu Misiri. Icyitegererezo cyatunganyijwe hakoreshejwe DFT ku rwego rwa B3LYP/6-311G(d, p)39,40,41,42. Kugira ngo harebwe imikoranire hagati y’icyitegererezo cyakoreweho ubushakashatsi, inyigo za frequency zakozwe ku rwego rumwe rw’inyigo zigaragaza imiterere ihamye y’imiterere yakozwe neza. Kuba nta frequencies mbi ziri hagati y’frequencies zose zasuzumwe bigaragaza imiterere yafashwe mu rugero rw’ukuri rwa minima nziza ku buso bw’ingufu zishobora kubaho. Ibipimo by’umubiri nka TDM, ingufu za HOMO/LUMO band gap na MESP byabazwe ku rwego rumwe rwa quantum mechanical rwa theory. Byongeye kandi, bimwe mu bipimo by'ubushyuhe nk'ubushyuhe bwa nyuma bwo kubaho, ingufu zigenga, entropy, enthalpy n'ubushobozi bw'ubushyuhe byabazwe hakoreshejwe formula zatanzwe mu mbonerahamwe ya 1. Ingero zakoreweho ubushakashatsi zakorewe isesengura rya quantum theory ya atome muri molekile (QTAIM) kugira ngo hamenyekane imikoranire ibera ku buso bw'imiterere yakozwe. Ibi bibarwa byakozwe hakoreshejwe itegeko rya "output=wfn" muri kode ya porogaramu ya Gaussian 09 hanyuma bigaragazwa hakoreshejwe kode ya porogaramu ya Avogadro43.
Aho E ari ingufu z'imbere, P ni igitutu, V ni ingano, Q ni uguhanahana ubushyuhe hagati ya sisitemu n'ibidukikije byayo, T ni ubushyuhe, ΔH ni impinduka ya enthalpy, ΔG ni impinduka y'ingufu z'ubuntu, ΔS ni impinduka ya entropy, a na b ni ibipimo by'ihindagurika, q ni charge ya atome, na C ni ubucucike bwa electron atome44,45. Amaherezo, imiterere imwe yaranogejwe maze ibipimo bya QSAR bibarwa ku rwego rwa PM6 hakoreshejwe kode ya porogaramu ya SCIGRESS46 mu Ishami rya Spectroscopy ry'Ikigo cy'Igihugu cy'Ubushakashatsi i Cairo, mu Misiri.
Mu kazi kacu ka mbere47, twasuzumye icyitegererezo gishoboka cyane kivuga ku mikoranire y’ibice bitatu bya PVA n’ibice bibiri bya NaAlg, aho glycerol ikora nk’iy’ibumba. Nkuko byavuzwe haruguru, hari uburyo bubiri bwo gukorana kwa PVA na NaAlg. Ibyiciro bibiri, byitwa 3PVA-2Na Alg (bishingiye kuri nomero ya karuboni 10) na Term 1Na Alg-3PVA-Mid 1Na Alg, bifite agaciro gato k’ingufu48 ugereranije n’izindi nyubako zatekerejweho. Kubwibyo, ingaruka zo kongeramo Gly ku gipimo gishoboka cyane cya polymeri ya PVA/Na Alg yasuzumwe hakoreshejwe imiterere ibiri ya nyuma: 3PVA-(C10)2Na Alg (izwi nka 3PVA-2Na Alg mu buryo bworoshye) na Term 1 Na Alg − 3PVA-Mid 1 Na Alg. Dukurikije inyandiko, PVA, NaAlg na glycerol bishobora gukora gusa imiyoboro idakomeye ya hydrogen hagati y’amatsinda y’imikorere ya hydroxyl. Kubera ko PVA trimer na NaAlg na glycerol dimer byombi bigizwe n'amatsinda menshi ya OH, uko guhuza bishobora kugerwaho binyuze muri rimwe mu matsinda ya OH. Ishusho ya 1 igaragaza imikoranire hagati ya molecule ya glycerol y'icyitegererezo na molecule ya 3PVA-2Na Alg, naho Ishusho ya 2 igaragaza imiterere yubatswe y'imikoranire hagati ya molecule ya model Term 1Na Alg-3PVA-Mid 1Na Alg n'ibipimo bitandukanye bya glycerol.
Imiterere myiza: (a) Gly na 3PVA − 2Na Alg bikorana na (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, na (f) 5 Gly.
Imiterere myiza ya Term 1Na Alg- 3PVA – Mid 1Na Alg ikorana na (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, na (f) 6 Gly.
Ingufu z'uruvange rw'amashanyarazi ni ikintu cy'ingenzi kigomba kwitabwaho mu gihe cyo kwiga uburyo ibikoresho bya electrode bikorana. Kubera ko bisobanura imyitwarire ya electron iyo ibikoresho bihuye n'impinduka zo hanze. Kubwibyo, ni ngombwa gupima ingufu z'uruvange rw'amashanyarazi za HOMO/LUMO ku miterere yose yizwe. Imbonerahamwe ya 2 igaragaza impinduka mu mbaraga za HOMO/LUMO za 3PVA-(C10)2Na Alg na Term 1Na Alg - 3PVA- Mid 1Na Alg bitewe no kongeramo glycerol. Dukurikije ref47, agaciro ka Eg ka 3PVA-(C10)2Na Alg ni 0.2908 eV, mu gihe agaciro ka Eg k'imiterere kagaragaza amahirwe yo gukorana kwa kabiri (ni ukuvuga Term 1Na Alg - 3PVA- Mid 1Na Alg) ari 0.5706 eV.
Ariko, byagaragaye ko kongeramo glycerol byagize impinduka nto mu gaciro ka Eg ka 3PVA-(C10)2Na Alg. Ubwo 3PVA-(C10)2NaAlg yakoranaga na 1, 2, 3, 4 na 5 glycerol units, agaciro kayo ka Eg kabaye 0.302, 0.299, 0.308, 0.289 na 0.281 eV, uko bikurikirana. Ariko, hari igitekerezo cy'ingenzi cy'uko nyuma yo kongeramo 3 glycerol units, agaciro ka Eg kabaye gato ugereranyije n'aka 3PVA-(C10)2Na Alg. Icyitegererezo kigaragaza imikoranire ya 3PVA-(C10)2Na Alg hamwe na 5 glycerol units ni cyo cyitegererezo gishoboka cyane cyo gukorana. Ibi bivuze ko uko umubare wa glycerol ugenda wiyongera, amahirwe yo gukorana nayo ariyongera.
Hagati aho, ku bw'amahirwe ya kabiri yo gukorana, ingufu za HOMO/LUMO z'ingero za molekile zihagarariye Term 1Na Alg − 3PVA – Hagati 1Na Alg- 1Gly, Term 1Na Alg − 3PVA – Hagati 1Na Alg- 2Gly, Term 1Na Alg − 3PVA – Hagati 1Na Alg- 3Gly, Term 1Na Alg − 3PVA – Hagati 1Na Alg- 4Gly, Term 1Na Alg − 3PVA – Hagati 1Na Alg- 5Gly na Term 1Na Alg − 3PVA – Hagati 1Na Alg- 6Gly ziba 1.343, 1.34 7, 0.976, 0.607, 0.348 na 0.496 eV, uko bikurikirana. Imbonerahamwe ya 2 igaragaza ingufu za HOMO/LUMO band gap zabazwe ku miterere yose. Byongeye kandi, imyitwarire imwe y'ubushobozi bwo gukorana bw'itsinda rya mbere irasubirwamo hano.
Inyigisho y’umugozi muri fiziki y’imiterere y’ibintu ivuga ko uko icyuho cy’umugozi w’ibikoresho bya electrode kigabanuka, ubushobozi bwo gutwara ibintu mu buryo bw’ikoranabuhanga buriyongera. Gukoresha doping ni uburyo busanzwe bwo kugabanya icyuho cy’umugozi w’ibikoresho bya cathode ya sodium-ion. Jiang n’abandi bakoresheje Cu doping kugira ngo banoze uburyo bwo gutwara ibintu mu buryo bw’ikoranabuhanga bwa β-NaMnO2. Bakoresheje imibare ya DFT, basanze doping yagabanyije icyuho cy’umugozi w’ibikoresho kuva kuri 0.7 eV kugeza kuri 0.3 eV. Ibi bigaragaza ko Cu doping irushaho kunoza uburyo bwo gutwara ibintu mu buryo bw’ikoranabuhanga bwa β-NaMnO2.
MESP isobanurwa nk'ingufu zihuza ikwirakwizwa ry'umushari wa molekile n'umushari umwe mwiza. MESP ifatwa nk'igikoresho cyiza cyo gusobanukirwa no gusobanura imiterere y'ibinyabutabire n'uburyo byakorwa. MESP ishobora gukoreshwa mu gusobanukirwa uburyo ibintu bikorana hagati y'ibikoresho bya polymeri bikoreshwa. MESP isobanura uburyo ibintu bikorana mu buryo bwa charge biri mu gice kirimo kwigwa. Byongeye kandi, MESP itanga amakuru yerekeye ahantu hakora mu bikoresho biri mu bushakashatsi32. Ishusho ya 3 igaragaza imiterere ya MESP ya 3PVA-(C10) 2Na Alg, 3PVA-(C10) 2Na Alg − 1Gly, 3PVA-(C10) 2Na Alg − 2Gly, 3PVA-(C10) 2Na Alg − 3Gly, 3PVA-(C10) 2Na Alg − 4Gly, na 3PVA-(C10) 2Na Alg − 5Gly byahanuwe ku rwego rwa B3LYP/6-311G(d, p) rw'inyigisho.
Imiterere ya MESP yabazwe hakoreshejwe B3LYP/6-311 g(d, p) kuri (a) Gly na 3PVA − 2Na Alg ikorana na (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, na (f) 5 Gly.
Hagati aho, Ishusho ya 4 igaragaza ibisubizo bya MESP byakozwe kuri 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 na Term 1Na Alg-3PVA – Mid 1Na Alg − 6Gly, uko bikurikirana. MESP yabazwe igaragazwa nk'imyitwarire y'imiterere. Imirongo y'imiterere igaragazwa n'amabara atandukanye. Buri bara rigaragaza agaciro gatandukanye k'amashanyarazi. Ibara ritukura rigaragaza ahantu hafite electronegativity nyinshi cyangwa ahantu hafite reactive. Hagati aho, ibara ry'umuhondo rigaragaza ahantu hadafite aho hahuriye 49, 50, 51 mu miterere. Ibisubizo bya MESP byagaragaje ko reactivity ya 3PVA-(C10)2Na Alg yiyongereye uko ibara ritukura ryiyongera hirya no hino muri moderi zakoreweho ubushakashatsi. Hagati aho, ubukana bw'ibara ritukura mu ikarita ya MESP y'uburyo bwa Term 1Na Alg-3PVA - Mid 1Na Alg Alg model molecule igabanuka bitewe n'imikoranire n'ibipimo bitandukanye bya glycerol. Impinduka mu ikwirakwizwa ry'ibara ritukura hirya no hino muri structure yatanzwe igaragaza reactivity, mu gihe ukwiyongera k'ubukana byemeza ubwiyongere bwa electronegativity ya 3PVA-(C10)2Na Alg model molecule bitewe n'ubwiyongere bw'ibipimo bya glycerol.
B3LYP/6-311 g(d, p) yabazwe MESP Intera ya 1Na Alg-3PVA-Mid 1Na Alg ikorana na (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, na (f) 6 Gly.
Imiterere yose yatanzwe ifite ibipimo byayo by'ubushyuhe nka enthalpy, entropy, ubushobozi bw'ubushyuhe, ingufu zigenga n'ubushyuhe bwo kubaho bibarwa ku bushyuhe butandukanye buri hagati ya 200 K na 500 K. Kugira ngo dusobanure imyitwarire ya sisitemu zifatika, uretse kwiga imyitwarire yazo ya elegitoroniki, ni ngombwa kandi kwiga imyitwarire yazo y'ubushyuhe nk'uburyo ubushyuhe buterwa n'imikoranire yazo, bishobora kubarwa hakoreshejwe ingano yatanzwe mu mbonerahamwe ya 1. Inyigo y'ibi bipimo by'ubushyuhe ifatwa nk'ikimenyetso cy'ingenzi cy'uburyo sisitemu zifatika zikora kandi zigakomera ku bushyuhe butandukanye.
Ku bijyanye na enthalpy ya PVA trimer, ibanza gukorana na NaAlg dimer, hanyuma inyuze mu itsinda rya OH rifatanye na atome ya karuboni #10, hanyuma ikoresheje glycerol. Enthalpy ni igipimo cy'ingufu muri sisitemu ya thermodynamic. Enthalpy ingana n'ubushyuhe bwose muri sisitemu, bingana n'ingufu z'imbere muri sisitemu hamwe n'umusaruro w'ingano n'umuvuduko wayo. Mu yandi magambo, enthalpy yerekana ubushyuhe n'akazi byiyongera cyangwa bikurwa mu kintu52.
Ishusho ya 5 igaragaza impinduka mu mikorere ya enthalpy mu gihe cy’ihinduka rya 3PVA-(C10)2Na Alg hamwe n’ibipimo bitandukanye bya glycerol. Incamake A0, A1, A2, A3, A4, na A5 zigaragaza molekile z’icyitegererezo 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, na 3PVA-(C10)2Na Alg − 5Gly, uko bikurikirana. Ishusho ya 5a igaragaza ko enthalpy yiyongera uko ubushyuhe bwiyongera n’ingano ya glycerol. Inthalasyo y'imiterere ihagarariye 3PVA-(C10)2NaAlg − 5Gly (ni ukuvuga A5) kuri 200 K ni 27.966 cal/mol, mu gihe inthalasyo y'imiterere ihagarariye 3PVA-2NaAlg kuri 200 K ni 13.490 cal/mol. Amaherezo, kubera ko inthalasyo ari nziza, iyi reaction ni endothermic.
Entropy isobanurwa nk'igipimo cy'ingufu zitaboneka muri sisitemu ya thermodynamic ifunze kandi ikunze gufatwa nk'igipimo cy'ihindagurika ry'iyi sisitemu. Ishusho ya 5b yerekana impinduka muri entropy ya 3PVA-(C10)2NaAlg hamwe n'ubushyuhe n'uburyo ikorana n'ibice bitandukanye bya glycerol. Imbonerahamwe igaragaza ko entropy ihinduka ku murongo uko ubushyuhe bwiyongera kuva kuri 200 K kugeza kuri 500 K. Ishusho ya 5b igaragaza neza ko entropy ya moderi ya 3PVA-(C10)2Na Alg igera kuri 200 cal/K/mol kuri 200 K kuko moderi ya 3PVA-(C10)2Na Alg igaragaza ihindagurika rito. Uko ubushyuhe bwiyongera, moderi ya 3PVA-(C10)2Na Alg ihinduka ihindagurika kandi igasobanura ukwiyongera kwa entropy uko ubushyuhe bwiyongera. Byongeye kandi, biragaragara ko imiterere ya 3PVA-C10 2Na Alg-5 Gly ifite agaciro ka entropy kari hejuru cyane.
Imyitwarire nk'iyo igaragara ku Ishusho ya 5c, igaragaza impinduka mu bushobozi bw'ubushyuhe ukurikije ubushyuhe. Ubushobozi bw'ubushyuhe ni ingano y'ubushyuhe bukenewe kugira ngo ubushyuhe bw'ingano runaka y'ikintu buhinduke ho 1 °C47. Ishusho ya 5c igaragaza impinduka mu bushobozi bw'ubushyuhe bwa molekile y'icyitegererezo 3PVA-(C10)2NaAlg bitewe n'imikoranire na 1, 2, 3, 4, na 5 glycerol units. Ishusho igaragaza ko ubushobozi bw'ubushyuhe bwa molekile 3PVA-(C10)2NaAlg bwiyongera ku murongo ukurikije ubushyuhe. Ubwiyongere bw'ubushobozi bw'ubushyuhe bugaragara ukurikije ubushyuhe bwiyongera biterwa no guhindagura kwa phonon. Byongeye kandi, hari ibimenyetso bigaragaza ko kongera ingano ya glycerol bituma ubushobozi bw'ubushyuhe bwa molekile 3PVA-(C10)2NaAlg −5Gly bwiyongera ugereranyije n'izindi nyubako.
Izindi ngingo nk'ingufu zigenga n'ubushyuhe bwa nyuma bwo gukora byabazwe ku miterere yakozwe kandi bigaragara ku Ishusho ya 5d na e, uko bikurikirana. Ubushyuhe bwa nyuma bwo gukora ni ubushyuhe burekurwa cyangwa bukinjizwa mu gihe cyo gukora ikintu gisukuye kiva mu bintu biyigize munsi y'umuvuduko uhoraho. Ingufu zigenga zishobora gusobanurwa nk'umutungo usa n'ingufu, ni ukuvuga, agaciro kabyo gaterwa n'ingano y'ikintu muri buri mimerere ya thermodynamic. Ingufu zigenga n'ubushyuhe bwo gukora 3PVA-(C10)2NaAlg−5Gly byari bike cyane kandi byari -1318.338 na -1628.154 kcal/mol, uko bikurikirana. Mu buryo bunyuranye, imiterere ihagarariye 3PVA-(C10)2NaAlg ifite agaciro kanini k'ingufu zigenga n'ubushyuhe bwo gukora ingano ya -690.340 na -830.673 kcal/mol, uko bikurikirana, ugereranije n'izindi miterere. Nkuko bigaragara ku Ishusho ya 5, imiterere itandukanye y'ubushyuhe irahinduka bitewe n'imikoranire na glycerol. Ingufu zigenga za Gibbs ni mbi, bigaragaza ko imiterere yatanzwe ihamye.
PM6 yabaruye ibipimo by'ubushyuhe bya 3PVA- (C10) 2Na Alg (icyitegererezo A0), 3PVA- (C10) 2Na Alg − 1 Gly (icyitegererezo A1), 3PVA- (C10) 2Na Alg − 2 Gly (icyitegererezo A2), 3PVA- (C10) 2Na Alg − 3 Gly (icyitegererezo A3), 3PVA- (C10) 2Na Alg − 4 Gly (icyitegererezo A4), na 3PVA- (C10) 2Na Alg − 5 Gly (icyitegererezo A5), aho (a) ari enthalpy, (b) entropy, (c) ubushobozi bw'ubushyuhe, (d) ingufu zitagira icyo zitwara, na (e) ubushyuhe bw'irema.
Ku rundi ruhande, uburyo bwa kabiri bwo gukorana hagati ya PVA trimer na dimeric NaAlg buba mu matsinda ya OH ya nyuma n'iya hagati mu miterere ya PVA trimer. Nk'uko byagenze mu itsinda rya mbere, ibipimo by'ubushyuhe byabazwe hakoreshejwe urwego rumwe rw'inyigisho. Ishusho ya 6a-e igaragaza ihinduka rya enthalpy, entropy, ubushobozi bw'ubushyuhe, ingufu zigenga, ndetse n'ubushyuhe bwo gukora. Ishusho ya 6a-c igaragaza ko ubushobozi bwa enthalpy, entropy n'ubushyuhe bya Term 1 NaAlg-3PVA-Mid 1 NaAlg bigaragaza imyitwarire imwe n'itsinda rya mbere iyo rikorana na glycerol units 1, 2, 3, 4, 5 na 6. Byongeye kandi, agaciro kabyo kagenda kiyongera uko ubushyuhe bwiyongera. Byongeye kandi, muri model ya Term 1 Na Alg − 3PVA-Mid 1 Na Alg, agaciro ka enthalpy, entropy n'ubushobozi bw'ubushyuhe kariyongereye hamwe n'ubwiyongere bw'umubare wa glycerol. Incamake B0, B1, B2, B3, B4, B5 na B6 zigaragaza imiterere ikurikira: Interuro ya 1 Na Alg − 3PVA- Hagati 1 Na Alg, Interuro ya 1 Na Alg- 3PVA- Hagati 1 Na Alg − 1 Gly, Interuro ya 1 Na Alg- 3PVA- Hagati 1 Na Alg − 2gly, Interuro ya 1 Na Alg- 3PVA- Hagati 1 Na Alg − 3gly, Interuro ya 1 Na Alg- 3PVA- Hagati 1 Na Alg − 4 Gly, Interuro ya 1 Na Alg- 3PVA- Hagati 1 Na Alg − 5 Gly na Interuro ya 1 Na Alg- 3PVA- Hagati 1 Na Alg − 6 Gly. Nkuko bigaragara ku Ishusho ya 6a–c, biragaragara ko agaciro ka enthalpy, entropy n'ubushobozi bw'ubushyuhe byiyongera uko umubare wa glycerol ugenda wiyongera kuva kuri 1 kugeza kuri 6.
PM6 yabaruye ibipimo by'ubushyuhe bya Term 1 Na Alg-3PVA- Hagati ya 1 Na Alg (icyitegererezo B0), Term 1 Na Alg-3PVA- Hagati ya 1 Na Alg-1 Gly (icyitegererezo B1), Term 1 Na Alg-3PVA- Hagati ya 1 Na Alg-2 Gly (icyitegererezo B2), Term 1 Na Alg-3PVA- Hagati ya 1 Na Alg-3 Gly (icyitegererezo B3), Term 1 Na Alg-3PVA- Hagati ya 1 Na Alg-4 Gly (icyitegererezo B4), Term 1 Na Alg-3PVA- Hagati ya 1 Na Alg-5 Gly (icyitegererezo B5), na Term 1 Na Alg-3PVA- Hagati ya 1 Na Alg-6 Gly (icyitegererezo B6), harimo (a) enthalpy, (b) entropy, (c) ubushobozi bw'ubushyuhe, (d) ingufu zitagira icyo zitwara, na (e) ubushyuhe bwo kubaho.
Byongeye kandi, imiterere ihagarariye Term 1 Na Alg-3PVA- Mid 1 Na Alg-6 Gly ifite agaciro kanini ka enthalpy, entropy n'ubushobozi bw'ubushyuhe ugereranije n'izindi nyubako. Muri zo, agaciro kazo kiyongereye kuva kuri 16.703 cal/mol, 257.990 cal/mol/K na 131.323 kcal/mol muri Term 1 Na Alg − 3PVA- Mid 1 Na Alg igera kuri 33.223 cal/mol, 420.038 cal/mol/K na 275.923 kcal/mol muri Term 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly, uko bikurikirana.
Ariko, Ishusho ya 6d na e yerekana ubushyuhe bushingiye ku ngufu zigenga n'ubushyuhe bwa nyuma bwo gukora (HF). HF ishobora gusobanurwa nk'impinduka mu mikorere ya enthalpy iba iyo mole imwe y'ikintu ikozwe mu bintu byayo munsi y'imiterere karemano n'isanzwe. Bigaragara muri iyo shusho ko ingufu zigenga n'ubushyuhe bwa nyuma bwo gukora kw'imiterere yose yizwe bigaragaza ko ishingiye ku bushyuhe, ni ukuvuga ko bigenda byiyongera buhoro buhoro uko ubushyuhe bwiyongera. Byongeye kandi, iyi shusho yemeje ko imiterere ihagarariye Term 1 Na Alg − 3PVA- Hagati 1 Na Alg − 6 Gly ifite ingufu zigenga nke cyane n'ingano ntoya cyane. Ibipimo byombi byagabanutse kuva kuri -758.337 kugera kuri -899.741 K cal/mol muri term 1 Na Alg − 3PVA- Hagati 1 Na Alg − 6 Gly kugera kuri -1,476.591 na -1,828.523 K cal/mol. Bigaragara ko HF igabanuka iyo glycerol units ziyongera. Ibi bivuze ko bitewe n'ubwiyongere bw'amatsinda y'imikorere, reactivity nayo iriyongera bityo ingufu nke zigasabwa kugira ngo reaction ikore. Ibi byemeza ko PVA/NaAlg ya pulasitiki ishobora gukoreshwa muri bateri bitewe nuko ikora reactivity nyinshi.
Muri rusange, ingaruka z'ubushyuhe zigabanyijemo ubwoko bubiri: ingaruka z'ubushyuhe buke n'ingaruka z'ubushyuhe bwinshi. Ingaruka z'ubushyuhe buke zigaragara cyane cyane mu bihugu biri ku misozi miremire, nka Greenland, Kanada, n'Uburusiya. Mu gihe cy'itumba, ubushyuhe bw'ikirere cyo hanze muri utu duce buri munsi ya dogere selisiyusi 0. Igihe cy'ubuzima n'imikorere ya bateri za lithiamu-ion bishobora kugira ingaruka ku bushyuhe buke, cyane cyane izikoreshwa mu modoka zikoresha amashanyarazi zivanze, imodoka zikoresha amashanyarazi, n'imodoka zikoresha amashanyarazi zivanze. Ingendo zo mu kirere ni ikindi kintu gikonje gisaba bateri za lithiamu-ion. Urugero, ubushyuhe kuri Mars bushobora kugabanuka bukagera kuri dogere selisiyusi 0.120, ibi bikaba imbogamizi ikomeye ku ikoreshwa rya bateri za lithiamu-ion mu byogajuru. Ubushyuhe buke bushobora gutuma igipimo cyo kohereza umuriro n'imikorere ya shimi bya bateri za lithiamu-ion bigabanuka, bigatuma igipimo cyo gukwirakwiza kwa iyoni za lithiamu imbere muri electrode no gutwara ioni muri electrolyte kigabanuka. Uku kwangirika kugabanya ubushobozi bw'ingufu n'imbaraga, ndetse rimwe na rimwe bikagabanuka imikorere53.
Ingaruka z'ubushyuhe bwinshi zibaho mu bice bitandukanye bikoreshwa, harimo n'ibice bishyuha cyane n'ibiciriritse, mu gihe ingaruka z'ubushyuhe buke zigarukira ahanini ku bice bikoreshwa mu bushyuhe buke. Ingaruka z'ubushyuhe buke ziterwa ahanini n'ubushyuhe bwo mu kirere, mu gihe ingaruka z'ubushyuhe bwinshi ziterwa neza n'ubushyuhe bwinshi buri muri bateri ya lithiamu-ion mu gihe cy'ikoreshwa.
Bateri za Lithium-ion zitanga ubushyuhe mu gihe cy’amashanyarazi menshi (harimo no gusharija vuba no gusohora vuba), ibyo bigatuma ubushyuhe bw’imbere bwiyongera. Guhura n’ubushyuhe bwinshi bishobora no gutuma imikorere ya bateri igabanuka, harimo no gutakaza ubushobozi n’ingufu. Ubusanzwe, gutakaza lithium no kugarura ibikoresho bikora ku bushyuhe bwinshi bitera gutakaza ubushobozi, kandi gutakaza ingufu biterwa no kwiyongera k’ubudahangarwa bw’imbere. Iyo ubushyuhe burenze ubushobozi, ubushyuhe buhita buhinduka, ibyo rimwe na rimwe bishobora gutuma umuriro ushya cyangwa ndetse no guturika.
Ibarura rya QSAR ni uburyo bwo gukora icyitegererezo cy’imibare cyangwa imibare bukoreshwa mu kumenya isano iri hagati y’ibikorwa by’ibinyabuzima n’imiterere y’ibinyabutabire. Molekile zose zakozwe zarakozwe neza kandi zimwe mu miterere ya QSAR zarabazwe ku rwego rwa PM6. Imbonerahamwe ya 3 igaragaza zimwe mu bisobanuro bya QSAR byabazwe. Ingero z’ibyo bisobanuro ni charge, TDM, ingufu zose (E), ionization potential (IP), Log P, na polarizability (reba Imbonerahamwe ya 1 kugira ngo ubone formula zo kumenya IP na Log P).
Ibisubizo by'ibarura bigaragaza ko igiteranyo cy'imiterere yose yizwe ari zeru kubera ko iri mu butaka. Ku bushobozi bwa mbere bwo gukorana, TDM ya glycerol yari 2.788 Debye na 6.840 Debye kuri 3PVA-(C10) 2Na Alg, mu gihe agaciro ka TDM kongerewe kagera kuri 17.990 Debye, 8.848 Debye, 5.874 Debye, 7.568 Debye na 12.779 Debye ubwo 3PVA-(C10) 2Na Alg yakoranaga na 1, 2, 3, 4 na 5 bya glycerol, uko bikurikirana. Uko agaciro ka TDM kaba kari hejuru, niko imikorere yayo mu bidukikije iba myinshi.
Ingufu zose (E) nazo zarabazwe, kandi agaciro ka E ka glycerol na 3PVA-(C10)2 NaAlg byagaragaye ko ari -141.833 eV na -200092.503 eV. Hagati aho, imiterere ihagarariye 3PVA-(C10)2 NaAlg ikorana na 1, 2, 3, 4 na 5 glycerol units; E iba -996.837, -1108.440, -1238.740, -1372.075 na -1548.031 eV. Kongera ingano ya glycerol bitera kugabanuka kw'ingufu zose bityo bikongera ubwiyongere bw'ubwiyongere. Hashingiwe ku kubara ingufu zose, byaje kugaragara ko molecule y'icyitegererezo, ari yo 3PVA-2Na Alg-5 Gly, ari yo ikora cyane kurusha izindi molecule z'icyitegererezo. Iki kintu gifitanye isano n'imiterere yazo. 3PVA-(C10)2NaAlg igizwe n'amatsinda abiri gusa ya -COONa, mu gihe andi matsinda agizwe n'amatsinda abiri ya -COONa ariko agizwe n'amatsinda menshi ya OH, bivuze ko uburyo akoresha mu kurengera ibidukikije bwiyongera.
Byongeye kandi, ingufu za ionization (IE) z'imiterere yose zirasuzumwa muri ubu bushakashatsi. Ingufu za ionization ni igipimo cy'ingenzi cyo gupima reactivity y'icyitegererezo cyizwe. Ingufu zisabwa kugira ngo electron ivanwe ku ngingo imwe ya molecule ijya ku kidashira zitwa ionization energy. Zigaragaza urwego rwa ionization (ni ukuvuga reactivity) ya molecule. Uko ingufu za ionization ziba nyinshi, niko reactivity iba nto. Ibisubizo bya IE bya 3PVA-(C10)2NaAlg bikorana na 1, 2, 3, 4 na 5 glycerol units byari -9.256, -9.393, -9.393, -9.248 na -9.323 eV, uko bikurikirana, mu gihe IE za glycerol na 3PVA-(C10)2NaAlg zari -5.157 na -9.341 eV, uko bikurikirana. Kubera ko kongeramo glycerol byatumye agaciro ka IP kagabanuka, uburyo molekile zikora bwariyongereye, ibyo byongera ubushobozi bwa molekile y’icyitegererezo cya PVA/NaAlg/glycerol mu bikoresho bya elegitoroniki.
Igisobanuro cya gatanu muri Table ya 3 ni Log P, ari na yo logarithm y'ikigereranyo cy'igabanywa ry'ibice kandi ikoreshwa mu gusobanura niba imiterere irimo kwigwa ari amazi cyangwa amazi. Agaciro ka Log P kerekana molekile ikunda amazi, bivuze ko ishonga neza mu mazi kandi igashonga nabi mu bintu bishongesha ibinyabuzima. Agaciro ka positive kerekana inzira inyuranye.
Hashingiwe ku bisubizo byabonetse, hashobora gufatwa umwanzuro ko imiterere yose ikunda amazi, kubera ko agaciro kayo ka Log P ​​(3PVA-(C10)2Na Alg − 1Gly, 3PVA-(C10)2Na Alg − 2Gly, 3PVA-(C10)2Na Alg − 3Gly, 3PVA-(C10)2Na Alg − 4Gly na 3PVA-(C10)2Na Alg − 5Gly) ari -3.537, -5.261, -6.342, -7.423 na -8.504, uko bikurikirana, mu gihe agaciro ka Log P ka glycerol ari -1.081 gusa na 3PVA-(C10)2Na Alg ari -3.100 gusa. Ibi bivuze ko imiterere y'imiterere iri kwigwa izahinduka uko molekile z'amazi zishyirwa mu miterere yayo.
Amaherezo, polarizability y’imiterere yose nayo ibarwa ku rwego rwa PM6 hakoreshejwe uburyo bwa semi-empirical. Byari byaravuzwe mbere ko polarizability y’ibikoresho byinshi iterwa n’ibintu bitandukanye. Ikintu cy’ingenzi ni ingano y’imiterere iri kwigwa. Ku miterere yose irimo ubwoko bwa mbere bw’imikoranire hagati ya 3PVA na 2NaAlg (imikoranire ibaho binyuze muri atome ya karuboni nimero 10), polarizability irushaho kwiyongera iyo hongewemo glycerol. Polarizability yiyongera kuva kuri 29.690 Å kugera kuri 35.076, 40.665, 45.177, 50.239 na 54.638 Å bitewe n’imikoranire na 1, 2, 3, 4 na 5 glycerol. Bityo, byagaragaye ko molekile y'icyitegererezo ifite ubushobozi bwo gupima ikirere bwinshi ari 3PVA-(C10)2NaAlg−5Gly, mu gihe molekile y'icyitegererezo ifite ubushobozi bwo gupima ikirere buri hasi ari 3PVA-(C10)2NaAlg, ari byo 29.690 Å.
Isuzuma ry'ibisobanuro bya QSAR ryagaragaje ko imiterere ihagarariye 3PVA-(C10)2NaAlg − 5Gly ari yo ifasha cyane mu mikoranire ya mbere yatanzwe.
Ku buryo bwa kabiri bwo gukorana hagati ya PVA trimer na NaAlg dimer, ibisubizo bigaragaza ko charges zabo zisa n'izatanzwe mu gice cyabanje ku gukorana kwa mbere. Inyubako zose zifite charges zero electronic, bivuze ko zose ziri mu butaka.
Nkuko bigaragara mu mbonerahamwe ya 4, agaciro ka TDM (kabazwe ku rwego rwa PM6) ka Term 1 Na Alg − 3PVA-Mid 1 Na Alg kiyongereye kuva kuri 11.581 Debye kagera kuri 15.756, 19.720, 21.756, 22.732, 15.507, na 15.756 ubwo Term 1 Na Alg − 3PVA-Mid 1 Na Alg yasubizaga hamwe na units 1, 2, 3, 4, 5, na 6 za glycerol. Ariko, ingufu zose zigabanuka uko umubare w’ibice bya glycerol wiyongera, kandi iyo Term 1 Na Alg − 3PVA- Mid 1 Na Alg ihuye n’umubare runaka w’ibice bya glycerol (1 kugeza kuri 6), ingufu zose ni − 996.985, − 1129.013, − 1267.211, − 1321.775, − 1418.964, na − 1637.432 eV, uko bikurikirana.
Ku bijyanye n'amahirwe ya kabiri yo gukorana, IP, Log P na polarizability nabyo bibarwa ku rwego rwa PM6 rw'inyigisho. Kubwibyo, batekereje ku bisobanuro bitatu bikomeye cyane bya reactivity ya molekile. Ku miterere igaragaza End 1 Na Alg-3PVA-Mid 1 Na Alg ikorana na 1, 2, 3, 4, 5 na 6 glycerol units, IP iriyongera kuva kuri −9.385 eV ikagera kuri −8.946, −8.848, −8.430, −9.537, −7.997 na −8.900 eV. Ariko, agaciro ka Log P kari hasi bitewe no gupakira End 1 Na Alg-3PVA-Mid 1 Na Alg hamwe na glycerol. Uko igipimo cya glycerol kigenda kiva kuri 1 kikagera kuri 6, agaciro kacyo kaba -5.334, -6.415, -7.496, -9.096, -9.861 na -10.53 aho kuba -3.643. Amaherezo, amakuru yerekeye polarizability yagaragaje ko kongera igipimo cya glycerol byatumye polarizability ya Term 1 Na Alg-3PVA- Mid 1 Na Alg yiyongera. Polarizability ya molekile y'icyitegererezo Term 1 Na Alg-3PVA- Mid 1 Na Alg yiyongereye kuva kuri 31.703 Å ikagera kuri 63.198 Å nyuma yo gukorana n'ibice 6 bya glycerol. Ni ngombwa kumenya ko kongera umubare w'ibice bya glycerol mu buryo bwa kabiri bwo gukorana bikorwa kugira ngo hemezwe ko nubwo hari umubare munini wa atome n'imiterere igoye, imikorere iracyarushaho kuba myiza hamwe n'ubwiyongere bw'igipimo cya glycerol. Bityo, bishobora kuvugwa ko icyitegererezo cya PVA/Na Alg/glycerin gihari gishobora gusimbura igice cya bateri za lithium-ion, ariko hakenewe ubushakashatsi n'iterambere ryinshi.
Kugaragaza ubushobozi bwo gufatanya kw'ubuso n'ikintu gitera imbaraga no gusuzuma imikoranire yihariye hagati ya sisitemu bisaba kumenya ubwoko bw'umugozi uri hagati ya atome ebyiri, uburyo imikorere hagati ya molekyuli n'iy'imbere mu turemangingo, ndetse n'uburyo ubucucike bwa electron bukwirakwira ku buso n'umugozi. Ubucucike bwa electron kuri point y'ingenzi y'umugozi (BCP) hagati ya atome zikorana ni ingenzi mu gusuzuma imbaraga z'umugozi mu isesengura rya QTAIM. Uko ubucucike bwa electron charge burushaho kuba bwinshi, ni ko imikoranire ya covalent irushaho kuba myiza, kandi muri rusange, ubucucike bwa electron kuri izi ngingo z'ingenzi burushaho kuba bwinshi. Byongeye kandi, niba ubucucike bwose bwa electron energy (H(r)) n'ubucucike bwa Laplace charge (∇2ρ(r)) biri munsi ya 0, ibi bigaragaza ko hariho imikoranire ya covalent (rusange). Ku rundi ruhande, iyo ∇2ρ(r) na H(r) birenga 0.54, bigaragaza ko hariho imikoranire idafunganye (ifungwa ry'igisenge) nk'imigozi idakomeye ya hydrogen, imbaraga za van der Waals n'imikoranire ya electrostatic. Isesengura rya QTAIM ryagaragaje imiterere y’imikoranire idahuje n’iy’ingirabuzimafatizo mu miterere yakozwe nk’uko bigaragara ku Ishusho ya 7 na 8. Hashingiwe ku isesengura, molekile z’icyitegererezo zihagarariye 3PVA − 2Na Alg na Term 1 Na Alg − 3PVA – Mid 1 Na Alg zagaragaje ubusugire buhanitse kurusha molekile zikorana n’ibice bitandukanye bya glycine. Ibi biterwa n’uko imibare myinshi idahuje n’iy’ingirabuzimafatizo igaragara cyane mu miterere ya alginate nko guhuza electrostatic na hydrogen bonds bituma alginate ibasha guhagarara neza. Byongeye kandi, ibyavuye mu bushakashatsi bwacu bigaragaza akamaro k’imikoranire idahuje n’ingirabuzimafatizo hagati ya molekile z’icyitegererezo za 3PVA − 2Na Alg na Term 1 Na Alg − 3PVA – Mid 1 Na Alg na glycine, bigaragaza ko glycine igira uruhare runini mu guhindura ibidukikije by’ikoranabuhanga by’ibice.
Isesengura rya QTAIM ry'uburyo bwa molekile y'icyitegererezo ya 3PVA − 2NaAlg ikorana na (a) 0 Gly, (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, na (f) 5Gly.