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Ahabw‘obugaiga bwa sodium bwingi, bateri za sodium-ion (NIBs) nizijwekyera omuringo ogundi ogurikuraganisa ogw‘okubiika amaani g‘amashanyarazi. Obwahati, ekizibu ekikuru omu kutunguura tekinologiya ya NIB n‘okubura eby‘okukoresa eby‘amashanyarazi ebirikubaasa kugaruka kubiika/kurekura sodium ions kumara obwire buraingwa. Nahabwekyo, ekigyendererwa ky‘okwega oku n‘okucondooza omu nteekateeka aha nkora y‘okwongyeraho glycerol aha nkora ya polyvinyl alcohol (PVA) na sodium alginate (NaAlg) nk‘ebintu by‘okukoresa omu nkora ya NIB. Okucondooza oku nikuta omutima aha bikwatiraine n‘eby‘amashanyarazi, eby‘okwotsya, n‘enkoragana y‘omubaro gw‘eby‘obuhangwa (QSAR) ebirikushoboorora eby‘amashanyarazi bya polymer ebirikwegamira ahari PVA, sodium alginate, na glycerol blends. Ebintu ebi nibicondoozibwa barikukoresa emiringo y‘okucondooza ey‘ekicweka n‘enteekateeka y‘okukora kw‘obuhango (DFT). Ahabw‘okugira ngu okweshwijuma kw‘enkora kukashohoza ebicweka by‘enkoragana ahagati ya PVA/alginate na glycerol, amaani g‘omugaati gw‘omu bandi (Eg) gakacondoozibwa. Ebirugiremu nibyoreka ngu okwongyeraho glycerol nikirugamu okukyendeera kw’omuhendo gwa Eg kuhika ahari 0.2814 eV. Ekicweka ky’amashanyarazi eky’omubiri (MESP) nikyoreka okugabwa kw’ebicweka ebirimu amashanyarazi n’ebitarimu amashanyarazi n’eshagama z’amashanyarazi omu nkora yoona ey’amashanyarazi. Ebipimo by‘okwotsya ebyakyeberwa birimu enthalpy (H), entropy (ΔS), obushoboorozi bw‘okwotsya (Cp), amaani ga Gibbs ag‘obuntu (G) n‘okwotsya kw‘okuhanga. Okwongyera ahari ekyo, ebirikushoboorora aha nkoragana y‘omubaro gw‘ebintu n‘emirimo (QSAR) nk‘obwire bwa dipole bwona (TDM), amaani goona (E), obushoboorozi bw‘okuhindura (IP), Log P na polarizability bikacondoozibwa omu kucondooza oku. Ebirugiremu nibyoreka ngu H, ΔS, Cp, G na TDM nibyeyongyera n’okweyongyera kw’obutagatsi n’ebiri omu glycerol. Omu bwire obwo, obutagatsi bw’okuhanga, IP na E bukakyendeera, ekyatunguura okugarukamu n’okuhindura (polarization). Okwongyera ahari ekyo, okwongyeraho glycerol, amashanyarazi g’obutafaari gakeeyongyera kuhika ahari 2.488 V. Okubara kwa DFT na PM6 okurugiirira aha bikwatiraine n’amashanyarazi ebirikwegamira ahari PVA/Na Alg glycerol ebitarikutwara sente nyingi nikworeka ngu nibibaasa kuhindura ekicweka kya battery za lithium-ion ahabw’okukora ebintu bingi, kwonka okweyongyera kutunguuka n’okucondooza nibyetengyesa.
N‘obu battery za lithium-ion (LIBs) ziraabe nizikoresibwa munonga, okuzikozesa nikutunga oburemeezi bwingi ahabw‘okugira ngu nizimara obwire bukye, nizigura sente nyingi, kandi nizitwara okwerinda. Battery za sodium-ion (SIBs) nizibaasa kuba omuringo ogundi ogurikubaasa kukoresibwa omu mwanya gwa LIBs ahabw‘okugira ngu nizishangwa omu myanya mingi, nizigura sente nkye, kandi tiziine butwa bw‘ekintu kya sodium. Battery za Sodium-ion (SIBs) nizeyongyera kuba enkora y‘okubiika amaani ey‘omugasho munonga omu bikwato by‘amashanyarazi1. Battery za sodium-ion nizeegamira munonga aha bihingwa by’amashanyarazi kuhwera omu kutwara ion n’okureetaho amashanyarazi2,3. Amaizi g’amashanyarazi nigakira kuba garimu eminyoro y’ebyoma n’ebintu ebiine amagara. Okukozesa omu nkora nikyetengyesa okuteekateeka gye aha bukuumi bw‘amaizi g‘amashanyarazi, namunonga battery yaaba eri omu kabi k‘okwotsya nari amashanyarazi4.
Battery za Sodium-ion (SIBs) niziteekateekwaho kuza omu mwanya gwa battery za lithium-ion omu biro by’omumaisho ahabw’okugira ngu ziine amaizi maingi g’omu nyanja, tiziine obutwa, kandi ngu nizigura ebintu bikye. Okuteerana kw’ebintu ebikye (nanomaterials) kwanguhizeho okutunguuka kw’okubiika amakuru, eby’amashanyarazi, n’eby’okureeba. Ebihandiiko bingi byorekire okukozesa eby’obuhangwa bitari bimwe na bimwe (nk’eby’ekyoma, graphene, nanotubes, na fullerenes) omu bateri za sodium-ion. Okucondooza kutaire omutima aha kuhanga ebintu bya anode, otwariremu na polymers, eby’okukoresa omu battery za sodium-ion ahabw’okugira ngu nizibaasa kukoresibwa omu miringo mingi kandi tizirikushiisha eby’obuhangwa. Okucondooza aha by’okukoresa bateri z’eby’okurya ebirikugaruka kushagikwa hatariho kubangaanisa nikwija kweyongyera. Ebintu bya polymer electrode ebisya ebiine emikorere n’emitwarize y’omutaano nibibaasa kuha omuhanda gw’okukoresa tekinologiya y’okubiika amaani agatarikushiisha eby’obuhangwa. N’obu ebintu bitari bimwe na bimwe ebya polymer electrode biraabe byacondooziibwe kubaasa kukoresibwa omu bateri za sodium-ion, omurimo ogu gukiine omutindo gw’okubanza gw’okutunguuka. Aha bateri za sodium-ion, ebintu bingi ebya polymer ebiine enkora zitari zimwe na zimwe nibyetenga kucondoozibwa. Okurugirira aha kumanya kwaitu okwa hati aha nkora y’okubiika ions za sodium omu bintu bya polymer electrode, nikibaasa kuteekateekwaho ngu guruupu za carbonyl, free radicals, na heteroatoms omu nkora y’okuteerana nibibaasa kukora nk’emyanya erikukora ahabw’okukoragana n’ions za sodium. Nahabwekyo, nikikuru munonga kukora polymers ensya eziine oburemeezi bw’ahaiguru bw’ebicweka ebi ebirikukora. Gel polymer electrolyte (GPE) ni tekinologiya endiijo erikwongyera aha bwesigwa bwa battery, okutwara ion, obutagira okusheeshasheesha, okuhindurahindura kw’ahaiguru, n’okukora gye12.
Ebintu ebiri omu nkora ya polimeri birimu ebintu nka PVA na polyethylene oxide (PEO)13. Gel permeable polymer (GPE) neezibira amashanyarazi g’amaizi omu nkora ya polymer kutambura, ekirikukyendeeza akabi k’okusheeshasheesha waagyeragyeranisa n’ebintu ebirikutaanisa eby’obushuubuzi14. PVA n’ekintu ekikozirwe abantu ekirikubaasa kusheenyuka. Nikigira permittivity mpango, tikirikutwara sente nyingi kandi tikiine butwa. Ekintu eki nikimanywa ahabw’okukora firimu, okugumaho kw’eby’obuhangwa n’okuhamira. Kandi eine guruupu z‘emirimo (OH) n‘obuhango bw‘okuteerana bw‘ahaiguru15,16,17. Okujwanzya polymer, okwongyeraho plasticizer, okwongyeraho composite n’obukoryo bwa polymerization omu mwanya (in situ polymerization) bukoresiibwe kutunguura okutwarwa kw’ebiriisa bya polymer ebirikwegamira ahari PVA kukyendeeza aha nkora ya matrix crystallinity n’okwongyera aha kuhinduka kw’enjegyere18,19,20.
Okujwanzya n’omuringo mukuru gw’okukora ebintu bya polymeric eby’okukoresa omu makorero. Ebirungo bya polymer nibikira kukoresibwa: (1) kutunguura emitwarize y’okukora polymer z’obuhangwa omu mirimo y’amakorero; (2) okutunguura emibazi, eby’omubiri, n’eby’ebyoma eby’ebintu ebirikubaasa kusheenyuka; kandi (3) kumanyiira ebyetaago by’ebintu bisya ebirikuhinduka juba omu by’okupakira eby’okurya. Obutashushana na copolymerization, okuteerana kwa polymer n’omuringo gw’omuhendo mukye ogurikukoresa emiringo y’omubiri eyorobi omu mwanya gw’emiringo y’eby’obuhangwa egumire kubaasa kutunga ebintu ebirikwetengyesa21. Okukora homopolymers, polymers zitari zimwe na zimwe nizibaasa kukwatagana kurabira omu maani ga dipole-dipole, enkoragana za haidrojeni, nari ebikwato by’okuhingisa eshagama22,23. Ebirungo ebikozirwe kuruga omu polymers z’obuhangwa n’ez’obuhangwa nibibaasa kugaita biocompatibility nungi n’ebintu birungi by’ebyoma, bikareetaho ekintu ky’omuhendo aha sente nkye z’okukora24,25. Nahabwekyo, habaireho okukunda kwingi omu kuhanga ebintu bya polymeric ebiine akakwate n’ebihangirwe (biorelevant polymeric materials) barikujwanzya polymers ezikozirwe abantu n’ez’obuhangwa. PVA neebaasa kugambwaho n’ebiriisa bya sodium alginate (NaAlg), ebiriisa bya selulosi, ekitosaani n’ebiriisa26.
Sodium alginate n’ekirungo ky’obuhangwa ekirikuruga omu bihingwa by’omu nyanja ebirikwiragura. Sodium alginate erimu β-(1-4)-eine akakwate na D-mannuronic asidi (M) na α-(1-4)-eine akakwate na L-guluronic asidi (G) etebeekanisiibwe omu miringo y’ebintu ebirikushushana (poly-M na poly-G) n’ebicweka by’omubiri ebitarikushushana (MG nari GM)27. Ebirimu n’omubaro gw’ebicweka bya M na G biine akakwate kakuru n’eby’obuhangwa n’eby’omubiri bya alginate28,29. Sodium alginate neekoresibwa munonga kandi neekyeberwa ahabw’okugira ngu neebaasa kusheenyuka, neekwatagana n’ebintu ebiine amagara, neegura sente nkye, neebaasa kukora firimu nungi, kandi teine ​​butwa. Kwonka omubaro muhango gw’ebicweka bya hydroxyl (OH) na carboxylate (COO) eby’obuntu omu nkora ya alginate nibireetera alginate kuba ey’okukunda amaizi munonga. Kwonka alginate eine emitwarize mibi y’ebyoma ahabw’okuhendagura n’okuguma. Nahabwekyo, alginate nebaasa kugambwaho n’ebindi bikoreso by’obuhangwa kutunguura okuhurira kw’amaizi n’emitwarize y’ebyoma30,31.
Batakatandikire kukora ebintu bisya by‘okukoresa amashanyarazi, okubara kwa DFT nikukira kukoresibwa kukyebera okubaasa kw‘okukora ebintu bisya. Okwongyera ahari ekyo, abanyasayansi nibakoresa okugyeragyeranisa kwa molekyu kuhamya n’okuteebereza ebyarugamu omu kucondooza, okurinda obwire, okukyendeeza aha kusheeshasheesha kw’emibazi, n’okuteebereza emitwarize y’okukoragana32. Okukora eby’okureeberaho bya molekyu kihindukire eitaagi ry’amaani kandi rikuru erya sayansi omu miringo mingi, otwariremu sayansi y’ebintu, nanomaterials, chemistry y’okukozesa kompyuta, n’okuzoora emibazi33,34. Okukozesa puroguraamu z’okugyeragyeranisa, abanyasayansi nibabaasa kutunga obutoosha amakuru g’ebicweka, harimu amaani (okwotsya kw’okukora, obushoboorozi bw’okuhindura ionization, amaani g’okukora, n’ebindi) na geometry (enkokora z’okuteerana, oburaingwa bw’okuteerana, n’enkokora z’okuhindura)35. Okwongyera ahari ekyo, emitwarize y‘ebyoma (charge, HOMO na LUMO band gap energy, electron affinity), emitwarize y‘erangi (emitwarize y‘okutengeeta n‘amaani nk‘erangi ya FTIR), n‘emitwarize y‘obungi (obuhango, okujanjaara, okutambura, modulus, n‘ebindi)36 nibibaasa kubarwa.
LiNiPO4 neeyoreka oburungi oburikubaasa kubaho omu kuhakanisa n’ebintu bya lithium-ion battery positive electrode ahabw’amaani gaayo maingi (amaani g’okukora gari nka 5.1 V). Okubaasa kukoresa gye oburungi bwa LiNiPO4 omu kicweka ky’amaani maingi, amaani g’okukora nigayetenga kukyendeera ahabw’okuba amashanyarazi g’amaani maingi agakozirwe hati nigabaasa kuguma gagumire aha maani g’amaani agari ahansi ya 4.8 V. Zhang et al. akacondooza aha kujwanzya ebyoma byona eby’okuhindura 3d, 4d, na 5d omu mwanya gwa Ni ogwa LiNiPO4, yaatoorana emiringo y’okutaho eby’okurya ebiine emirimo mirungi munonga ey’amashanyarazi, kandi yaahindura amaani g’okukora ga LiNiPO4 obwo arikuguma aine okuhama kw’okugyeragyeranisa kw’okukora kwayo okw’amashanyarazi. Amashanyarazi g’okukora agarikukirayo obukye agu baatungire gakaba gari 4.21, 3.76, na 3.5037 ahabwa Ti, Nb, na Ta-doped LiNiPO4, nk’oku biri.
Nahabwekyo, ekigyendererwa ky’okwega oku n’okucondooza omu nteekateeka aha nkora ya glycerol nk’ekintu ekirikuhindura obuveera aha mitwarize y’ebyoma, ebishoboororo bya QSAR n’emitwarize y’okwotsya ey’enkora ya PVA/NaAlg barikukoresa okubara kw’ebyoma bya quantum ahabw’okugikozesa omu battery za ion-ion ezirikugaruka kushagikwa. Enkoragana y‘ebicweka by‘omubiri ahagati y‘omuringo gwa PVA/NaAlg na glycerol ekakyeberwa barikukoresa enteekateeka ya Bader ey‘ebicweka by‘omubiri (QTAIM).
Omuringo gwa molekyu ogurikworeka enkoragana ya PVA na NaAlg reero bwanyima na glycerol gukabonezibwa barikukoresa DFT. Eky’okureeberaho eki kikabarwa barikukoresa puroguraamu ya Gaussian 0938 omu kitongore ky’okucondooza aha itaka, omu kitongore ky’okucondooza eky’eihanga, Cairo, Misri. Eby‘okureeberaho bikabonezibwa barikukoresa DFT aha rurengo rwa B3LYP/6-311G(d, p)39,40,41,42. Okuhamya enkoragana ahagati y‘eby‘okureeberaho ebyashomwa, okucondooza kw‘emirundi okukozirwe aha rurengo rumwe rw‘ebiteekateeko nikworeka okuhama kw‘eby‘okureeberaho ebihikire. Okuburaho kw‘emirundi mibi omu mirundi yoona eyashwijumirwe nikworeka omubumbi orikuteekateekwaho omu minima nungi eyaabuzima aha rubaju rw‘amaani agarikubaasa kubaho. Ebintu by‘omubiri nka TDM, HOMO/LUMO band gap energy na MESP bikabarwa aha rurengo rumwe rw‘ebyoma by‘okucondooza. Okwongyera ahari ekyo, ebimwe aha bikwatiraine n’okwotsya nk’okwotsya okurikuhererukayo okw’okuhanga, amaani g’obuntu, entropy, enthalpy n’obushoboorozi bw’okwotsya bikabarwa barikukoresa enkora eziheirwe omu kipande 1. Eby’okureeberaho ebyacondooziibwe bikateebwa omu nkora y’okucondooza kwa quantum theory of atoms in molecules (QTAIM) kubaasa kumanya enkoragana ezirikubaho aha nkora y’okucondooza. Okubara oku kukakorwa barikukoresa ekiragiro kya “output=wfn” omu koodi ya puroguraamu ya Gaussian 09 reero bwanyima bakareeba omu maisho barikukoresa koodi ya puroguraamu ya Avogadro43.
Aha E ni amaani g’omunda, P ni pressure, V ni volume, Q ni okuhindura kw’okwotsya ahagati y’enkora n’embeera zaayo, T ni ebiriisa, ΔH ni empindahinduka ya enthalpy, ΔG ni empindahinduka y’amaani g’obuntu, ΔS ni empindahinduka ya entropy, a na b ni vibratory charge atomic, q ni atomic de4. Eky’aha muheru, enkora niyo emwe ekabonezibwa kandi ebipimo bya QSAR bikabarwa aha rurengo rwa PM6 barikukoresa puroguraamu ya SCIGRESS code46 aha kitongore kya Spectroscopy eky’ekitongore ky’okucondooza eky’eihanga omuri Cairo, Egypt.
Omu murimo gwaitu ogwabandize47, tukashwijuma omuringo ogurikukirayo kubaasa kushoboorora aha nkoragana y‘ebicweka bishatu bya PVA n‘ebicweka bibiri bya NaAlg, na glycerol erikukora nk‘ekintu ekirikuhindura obuveera. Nkoku kyagambirweho ahaiguru, hariho emiringo ebiri ey‘okukoragana kwa PVA na NaAlg. Eby‘okureeberaho bibiri, ebiteirweho 3PVA-2Na Alg (kurugiirira aha namba ya kaboni 10) na Term 1Na Alg-3PVA-Mid 1Na Alg, biine omuhendo gw‘amaani mukye munonga48 waagyeragyeranisa n‘ebindi bihangirwe ebirikuteekateekwaho. Nahabwekyo, ebirikuruga omu kwongyeraho Gly aha nkora erikukirayo kubaasa kubaho ey’omubazi gw’omutaano gwa PVA/Na Alg bikacondoozibwa barikukoresa enkora ibiri ezirikuhererukayo: 3PVA-(C10)2Na Alg (ezirikugambwaho nka 3PVA-2Na Alg ahabw’okworoba) na Term 1 Na Alg − 3PVA-Mid 1 Na Alg. Okurugirira aha bihandiiko, PVA, NaAlg na glycerol nibibaasa kukora enkoragana ya haidrojeni etari y’amaani yonka ahagati y’ebicweka by’emirimo bya haidrokisili. Ahabw‘okugira ngu PVA trimer na NaAlg na glycerol dimer zombi zirimu guruupu za OH nyingi, okukoragana nikubaasa kuhikiirizibwa kurabira omu guruupu emwe ya OH. Ekishushani 1 nikyoreka enkoragana ahagati y‘eky‘okureeberaho kya molekyu ya glycerol n‘eky‘okureeberaho kya molekyu ya 3PVA-2Na Alg, kandi ekishushani 2 nikyoreka eky‘okureeberaho ekyombekirwe eky‘enkoragana ahagati y‘eky‘okureeberaho kya molekyu Term 1Na Alg-3PVA-Mid 1Na Alg n‘ebicweka bya glycerol ebitarikushushana.
Ebintu ebiboneire: (a) Gly na 3PVA − 2Na Alg nibikwatagana na (b) Gly 1, (c) Gly 2, (d) Gly 3, (e) Gly 4, na (f) Gly 5.
Enkora eziboneire ez’obwire bwa 1Na Alg- 3PVA –Mid 1Na Alg ezirikukwatagana na (a) Gly 1, (b) Gly 2, (c) Gly 3, (d) Gly 4, (e) Gly 5, na (f) Gly 6.
Amaani g‘ekicweka ky‘eby‘amashanyarazi (electron band gap energy) n‘ekintu kikuru eki oine kuteekateekaho waaba nooshoma aha kugarukamu kw‘ekintu kyona eky‘eby‘amashanyarazi. Ahabw’okuba nikishoboorora oku obutafaari bw’omubiri burikukora (electrons) ebintu byahinduka kuruga aheeru. Nahabwekyo, nikyetengyesa kutebereza amaani g‘ekicweka ky‘eby‘amashanyarazi (electron band gap energy) ga HOMO/LUMO ahabw‘enkora zoona ezicondooziibwe. Ekipande kya 2 nikyoreka empindahinduka omu maani ga HOMO/LUMO ga 3PVA-(C10)2Na Alg na Term 1Na Alg − 3PVA- Mid 1Na Alg ahabw‘okwongyeraho ebiriisa by‘omubiri. Okurugirira ahari ref47, omuhendo gwa Eg gwa 3PVA-(C10)2Na Alg ni 0.2908 eV, obwo omuhendo gwa Eg gw’omubumbi ogurikworeka okubaasa kw’okukoragana kwa kabiri (nikwo kugira ngu, Eshaaha 1Na Alg − 3PVA- Mid 1Na Alg) ni 0.5706 eV.
Kwonka kikashangwa ngu okwongyeraho glycerol kikarugamu empindahinduka nkye omu muheendo gwa Eg ogwa 3PVA-(C10)2Na Alg. 3PVA-(C10)2NaAlg ku yaabaire neekwatagana n’ebicweka bya glycerol 1, 2, 3, 4 na 5, emihendo yaayo eya Eg ekahinduka 0.302, 0.299, 0.308, 0.289 na 0.281 eV, nk’oku biri. Kwonka hariho okwetegyereza kw’omugasho ngu bwanyima y’okwongyeraho ebicweka 3 bya glycerol, omuhendo gwa Eg gukaba mukye kukira ogwa 3PVA-(C10)2Na Alg. Omuringo ogurikworeka enkoragana ya 3PVA-(C10)2Na Alg n’ebicweka bitaano bya glycerol nigwo muringo gw’okukoragana ogurikukirayo kubaasa kubaho. Eki nikimanyisa ngu omubaro gw‘ebicweka bya glycerol ku gurikweyongyera, n‘okubaasa kw‘okukoragana nakwo nikweyongyera.
Omu bwire obwo, ahabw’okubaasa kubaho kwa kabiri okw’okukoragana, amaani ga HOMO/LUMO ag’ebicweka by’eky’okureeberaho ebirikujwekyera ekicweka kya 1Na Alg − 3PVA –Ekicweka kya 1Na Alg- 1Gly, ekicweka kya 1Na Alg − 3PVA –Ekicweka kya 1Na Alg- 2Gly, ekicweka kya 1Na Alg – Al3m1. Alg − 3PVA –Omugati 1Na Alg- 4Gly, Omugati 1Na Alg- 5Gly n’Omugati 1Na Alg- 5Gly nizihinduka 1.343, 1.34 7, 0.973.64, na 9 . eV, nk’oku biri. Ekipande kya 2 nikyoreka amaani g‘omubaro gw‘ebicweka bya HOMO/LUMO agabariirwe ahabw‘ebizimbe byona. Ekindi, emitwarize niyo emwe ey‘enkoragana y‘okubaasa kubaho kw‘ekibiina ky‘okubanza neegarukwamu aha.
Enteekateeka ya bandi omu bya sayansi y’embeera egumire neegira ngu band gap y’ekintu ky’amashanyarazi ku erikweyongyera, n’okutwarwa kw’amashanyarazi kw’ekintu nikweyongyera. Okutaho ekiriisa n’omuringo ogurikukoresibwa munonga kukyendeeza aha rubaju rw’ebintu bya sodium-ion cathode. Jiang n’abandi. n’okukoresa Cu doping kutunguura okutambura kw’ebyoma by’ebintu ebiine β-NaMnO2. Okukozesa okubara kwa DFT, bakashanga ngu okutaho ekiriisa kikakyendeeza aha band gap y’ebintu kuruga ahari 0.7 eV kuhika ahari 0.3 eV. Eki nikyoreka ngu Cu doping neetunguura okutwarwa kw’ebyoma omu bintu bya β-NaMnO2.
MESP neeshoboororwa nk‘amaani g‘okukoragana ahagati y‘okugabwa kw‘eshagama ya molekyu n‘eshagama emwe nungi. MESP neetwarwa nk‘ekikwato kirungi ky‘okwetegyereza n‘okushoboorora emitwarize y‘eby‘obuhangwa n‘okugarukamu. MESP neebaasa kukoresibwa kwetegyereza emiringo y‘okukoragana ahagati y‘ebintu bya polymeric. MESP neeshoboorora oku eshagama zirikugabwa omu kicweka ekirikwega. Okwongyera ahari ekyo, MESP neeha amakuru agarikukwata aha myanya erikukora omu bihandiiko ebirikwega32. Ekishushani 3 nikyoreka puroguraamu za MESP eza 3PVA-(C10) 2Na Alg, 3PVA-(C10) 2Na Alg − 1Gly, 3PVA-(C10) 2Na Alg − 2Gly, 3PVA-(C10) 2Na Alg − 3Gly, 3PVA-(C10) 2Na Alg − 3Gly, 3PVA-(C10) 3PVA-(C10) 2Na Alg − 5Gly erikuteberezibwa aha rurengo rw‘ebiteekateeko rwa B3LYP/6-311G(d, p).
Kontura za MESP zibariirwe na B3LYP/6-311 g(d, p) ahabwa (a) Gly na 3PVA − 2Na Alg ezirikukwatagana na (b) Gly 1, (c) Gly 2, (d) Gly 3, (e) Gly 4, na (f) Gly 5.
Omu bwire obwo, ekishushani 4 nikyoreka ebyarugamu ebyabariirwe omu MESP ahabw‘obwire bwa 1Na Alg- 3PVA – ahagati ya 1Na Alg, omu bwire bwa 1Na Alg-3PVA – ahagati ya 1Na Alg- 1Gly, omu bwire bwa 1Na Alg-3PVA – ahagati ya 1Na Alg − 2NaNaPVA – ahagati ya Alg − 2NaNaPVA –1d. 3gly, Eshaaha 1Na Alg-3PVA – Omugati 1Na Alg − 4Gly, Eshaaha 1Na Alg- 3PVA – Ahagati 1Na Alg- 5gly n’Eshaaha 1Na Alg-3PVA – Ahagati 1Na Alg − 6Gly, nk’oku biri. MESP ebariirwe neejwekyerwa nk‘emitwarize ya kontura. Emiringo ya kontura neejwekyerwa erangi zitari zimwe na zimwe. Buri rangi neejwekyera omuhendo gw’amashanyarazi ogurikutaana. Erangi erikutukura neeyoreka emyanya erimu amashanyarazi maingi nari erikugarukamu. Omu bwire obwo, erangi ya kyenju neejwekyera emyanya etaine rubaju 49, 50, 51 omu nkora. Ebirugire omu kucondooza kwa MESP nibyoreka ngu okugarukamu kwa 3PVA-(C10)2Na Alg kukeyongyera n’okwongyera aha rangi erikutukura okwehinguririize eby’okureeberaho ebyacondooziibwe. Omu bwire obwo, obuhango bw‘erangi erikutukura omu maapu ya MESP ey‘omubazi gw‘omuringo gwa Term 1Na Alg-3PVA – Mid 1Na Alg nibukyendeera ahabw‘okukoragana n‘ebiri omu glycerol ebitarikushushana. Empindahinduka omu kugabwa kw’erangi erikutukura okwehinguririize omubumbi etebekanisiibwe neeyoreka okugarukamu, obwo okweyongyera kw’amaani kurikuhamya okweyongyera kw’obutafaari bw’amashanyarazi bwa 3PVA-(C10)2Na Alg model molecule ahabw’okwongyera aha glycerol erimu.
B3LYP/6-311 g(d, p) MESP ebariirwe Obwire bwa 1Na Alg-3PVA-Mid 1Na Alg erikukwatagana na (a) Gly 1, (b) Gly 2, (c) Gly 3, (d) Gly 4, (e) Gly 5, na (f) Gly 6.
Ebintu byona ebitebeekanisiibwe biine ebipimo byabyo eby‘okwotsya nk‘enthalpy, entropy, obushoboorozi bw‘okwotsya, amaani g‘obuntu n‘okwotsya kw‘okuhanga okurikubarwa aha bwire bw‘obwire obutari bumwe na bumwe omu nkora kuruga ahari 200 K kuhika ahari 500 K. Okushoboorora emitwarize y‘enkora z‘omubiri, okwiha aha kwega emitwarize yaabyo ey‘ebyoma, nikiba nikyetengyesa n‘okwega aha bwire bwabyo obw‘okushemererwa enkoragana yaabo n’ezindi, ezirikubaasa kubarwa barikukoresa enkora eziheirwe omu kipande 1. Okwega aha bikwatiraine n’eby’okwotsya ebi nikutwarwaho nk’eky’okureeberaho kikuru ky’okugarukamu n’okugumaho kw’enkora z’omubiri nk’ezo aha bwire bw’okwotsya obutarikushushana.
Aha bya enthalpy ya PVA trimer, neebanza yakwatagana na NaAlg dimer, bwanyima kurabira omu guruupu ya OH ekwatsire aha atomu ya carbon #10, kandi aha muheru neekwatagana na glycerol. Enthalpy n’ekipimo ky’amaani omu nkora y’okwotsya. Enthalpy neeingana n’okwotsya kwona omu nkora, okurikwingana n’amaani g’omunda g’enkora hamwe n’ekirugire omu bwingi bwayo n’oburemeezi bwayo. Omu bindi bigambo, enthalpy neeyoreka oku obutagatsi n’emirimo birikwongerwa nari birikwihwaho omu kintu52.
Ekishushani 5 nikyoreka empindahinduka z‘enthalpy omu bwire bw‘okugarukamu kwa 3PVA-(C10)2Na Alg n‘ebicweka bya glycerol ebitarikushushana. Ebigambo ebifunziibwe A0, A1, A2, A3, A4, na A5 nibijwekyera molekyu z’eky’okureeberaho 3PVA-(C10)2Na Alg, 3PVA-(C10)2Na Alg − 1 Gly, 3PVA-(C10)2Na Alg − 2Gly, 3PVA-(C10)2Na Alg Alg − 4Gly, na 3PVA-(C10)2Na Alg − 5Gly, nk’oku biri. Ekishushani 5a nikyoreka ngu enthalpy neeyeyongyera n‘okweyongyera kw‘obutagatsi n‘ebiri omu glycerol. Obutafaari bw’omubiri oburikujwekyera 3PVA-(C10)2NaAlg − 5Gly (nikwo kugira ngu, A5) ahari 200 K ni 27.966 cal/mol, kandi obutagatsi bw’omubiri oburikujwekyera 3PVA- 2NaAlg ahari 200 K ni 13.490 cal/mol. Eky’aha muheru, ahabw’okugira ngu enthalpy neeba eri nungi, okugarukamu oku nikuba kuri okw’omunda.
Entropy neeshoboororwa nk‘ekipimo ky‘amaani agatariho omu nkora y‘okwotsya ekingire kandi neekira kuteekateekwaho nk‘ekipimo ky‘okutaikirizana kw‘enkora. Ekishushani 5b nikyoreka empindahinduka omu entropy ya 3PVA-(C10)2NaAlg n‘obutagatsi n‘oku erikukoragana n‘ebicweka bya glycerol ebitarikushushana. Ekishushani nikyoreka ngu entropi neehinduka omu murongooti nk‘oku obutagatsi burikweyongyera kuruga ahari 200 K kuhika ahari 500 K. Ekishushani 5b nikyoreka gye ngu entropi y‘omuringo gwa 3PVA-(C10)2Na Alg neekunda kuhika ahari 200 cal/K/mol ahari 200 K ahabw‘okuba omuringo gwa 3PVA-(C10)2 gutariho lahider. Ebiriisa byaba nibyeyongyera, omuringo gwa 3PVA-(C10)2Na Alg niguhinduka gutaine ntebeekanisa kandi nigushoboorora okweyongyera kwa entropy n‘okweyongyera kw‘obutagatsi. Ekindi, nikireebeka gye ngu omubumbi wa 3PVA-C10 2Na Alg- 5 Gly aine omuhendo gw’entropi ogurikukirayo.
Emicwe niyo emwe neereebeka omu kishushani 5c, ekirikworeka empindahinduka omu bushoborozi bw‘okwotsya n‘obutagatsi. Obushoboorozi bw’okwotsya n’omubaro gw’okwotsya ogurikwetengyesa kuhindura obutagatsi bw’ekintu ekihairwe 1 °C47. Ekishushani 5c nikyoreka empindahinduka omu busobozi bw‘okwotsya bw‘eky‘okureeberaho ky‘ekicweka kya 3PVA-(C10)2NaAlg ahabw‘okukoragana n‘ebicweka bya glycerol 1, 2, 3, 4, na 5. Ekishushani nikyoreka ngu obushoboorozi bw‘okwotsya obw‘omuringo 3PVA-(C10)2NaAlg nibweyongyera omu murongooti n‘obutagatsi. Okwongyezibwaho okureebirwe omu bushoborozi bw’okwotsya n’okwongyera aha bwire bw’okwotsya nikureetwaho okutengeeta kw’okwotsya kwa phonon. Okwongyera ahari ekyo, hariho obuhame ngu okweyongyera kw’ebiri omu glycerol nikireetaho okweyongyera kw’obushoboorozi bw’okwotsya obw’omuringo gwa 3PVA-(C10)2NaAlg. Ekindi, omubumbi nigworeka ngu 3PVA-(C10)2NaAlg−5Gly eine omuhendo gw’obushoboorozi bw’okwotsya oburikukirayo obuhango waagyeragyeranisa n’ebindi bibumbi.
Ebindi bipimo nk‘amaani g‘obuntu n‘okwotsya kw‘aha muheru kw‘okuhanga bikabarwa ahabw‘ebizimbe ebyacondooziibwe kandi nibyorekwa omu kishushani 5d na e, nk‘oku biri. Okwotsya okurikuhererukayo okw’okuhanga n’okwotsya okurikuruga nari okurikunywa omu bwire bw’okuhanga ekintu ekishemeire kuruga omu bintu byakyo ebiri ahansi y’okugyemeserezibwa okutarikuhwaho. Amaani g’obuntu nigabaasa kushoboororwa nk’ekintu ekirikushushana n’amaani, nikwo kugira ngu, omuhendo gwago nigurugiirira aha bwingi bw’ekintu omu buri mbeera y’obutagatsi. Amaani g’obuntu n’okwotsya kw’okukora 3PVA-(C10)2NaAlg−5Gly bikaba biri ahansi munonga kandi bikaba biri -1318.338 na -1628.154 kcal/mol, nk’oku biri. Okutaana n’ekyo, omubumbi orikujwekyera 3PVA-(C10)2NaAlg aine amaani g’obuntu n’okwotsya kw’omuhendo gw’okuhanga okurikukirayo -690.340 na -830.673 kcal/mol, kugyeragyeranisa n’ebindi bibumbi. Nkoku kirikworekwa omu kishushani 5, emitwarize y‘okwotsya etari emwe n‘emwe neehinduka ahabw‘okukoragana na glycerol. Amaani ga Gibbs ag’obuntu nigakora kubi, ekirikworeka ngu omutindo ogurikuteekateekwaho guhamire.
PM6 ekabarira ebirikukwata aha bwire bw’okwotsya eby’omubazi ogushemeire (eky’okureeberaho A0), 3PVA- (C10) 2Na Alg − 1 Gly (eky’okureeberaho A1), 3PVA- (C10) 2Na Alg − 2 Gly (eky’okureeberaho A2), 3PVA- (GPVA3Na Alg −3ly). (C10) 2Na Alg − 4 Gly (eky’okureeberaho A4), na 3PVA- (C10) 2Na Alg − 5 Gly (eky’okureeberaho A5), ahu (a) eri entalpi, (b) entropi, (c) obushoboorozi bw’okwotsya, (d) amaani g’obuntu, na (e) obutagatsi bw’okuhanga.
Aha rubaju orundi, omuringo gwa kabiri gw‘okukoragana ahagati ya PVA trimer na dimeric NaAlg nigubaho omu guruupu za OH ez‘aha muheru n‘eza ahagati omu nkora ya PVA trimer. Nk‘oku kyabaire omu guruupu y‘okubanza, ebipimo by‘okwotsya bikabarwa barikukoresa omutindo gw‘ebiteekateeko gumwe. Ekishushani 6a-e nikyoreka okuhinduka kwa enthalpy, entropy, obushoboorozi bw‘okwotsya, amaani g‘obuntu kandi, aha muheru, obutagatsi bw‘okuhanga. Ebishushani 6a-c nibyoreka ngu entalpi, entropi n‘obushoboorozi bw‘okwotsya bwa Term 1 NaAlg-3PVA-Mid 1 NaAlg nibyoreka emitwarize nk‘ey‘ekibiina ky‘okubanza baaba nibakwatagana n‘ebicweka bya glycerol 1, 2, 3, 4, 5 na 6. Ekindi, emihendo yaabyo neeyeyongyera mporampora n’okweyongyera kw’obutagatsi. Okwongyera ahari ekyo, omu nkora etebekanisiibwe eya Term 1 Na Alg − 3PVA-Mid 1 Na Alg, emihendo y‘obushoboorozi bw‘okwotsya, entropi n‘okwotsya ekeyongyera n‘okwongyera aha biri omu glycerol. Ebigambo ebifunziibwe B0, B1, B2, B3, B4, B5 na B6 nibijwekyera enkora ezi nk’oku biri: Ekicweka ky’okubanza Na Alg − 3PVA- Ahagati 1 Na Alg, Ekicweka 1 Na Alg- 3PVA- Ahagati 1 Na Alg − 1 Gly, Ekicweka 1 Na Alg- 3PVA Na2g Alg-1d. 3PVA- Omugati 1 Na Alg − 3gly, Omugati 1 Na Alg- 3PVA- Omugati 1 Na Alg − 4 Gly, Omugati 1 Na Alg- 3PVA- Ahagati 1 Na Alg − 5 Gly na Omugati 1 Na Alg- 3PVA- Omugati 1 Na Alg − 6 Gly. Nkoku kirikworekwa omu kishushani 6a–c, nikireebeka gye ngu emihendo ya enthalpy, entropy n’obushoboorozi bw’okwotsya nizeyongyera nk’oku omubaro gw’ebicweka bya glycerol gurikweyongyera kuruga ahari 1 kuhika ahari 6.
PM6 ekabarira ebipimo by‘okwotsya eby‘omubiri ebishemeire (eky‘okureeberaho B0), eby‘okureeberaho by‘obwire 1 Na Alg- 3PVA- ahagati 1 Na Alg – 1 Gly (eky‘okureeberaho B1), eby‘okureeberaho by‘obwire 1 Na Alg- 3PVA- ahagati 1 Na Alg – 2 Gly (eky‘okureeberaho B1). Alg – 3 Gly (eky‘okureeberaho B3), Eky‘okureeberaho B4), Eky‘okureeberaho B4), n‘Eky‘okureeberaho B5), n‘Eky‘okureeberaho B5) entropy, (c) obushoboorozi bw’okwotsya, (d) amaani g’obuntu, na (e) obutagatsi bw’okuhanga.
Okwongyera ahari ekyo, omubumbi orikujwekyera Term 1 Na Alg- 3PVA- Mid 1 Na Alg- 6 Gly aine emihendo y’ahaiguru munonga ey’obutagatsi, entropi n’obushoboorozi bw’okwotsya waagyeragyeranisa n’ebindi bibumbe. Omuri ebyo, emihendo yaabo ekeyongyera kuruga ahari 16.703 cal/mol, 257.990 cal/mol/K na 131.323 kcal/mol omu bwire bwa 1 Na Alg − 3PVA- Mid 1 Na Alg kuhika ahari 33.223 cal/mol, 420.038 cal/mol/mol2. Ekicweka 1 Na Alg − 3PVA- Ahagati 1 Na Alg − 6 Gly, nk‘oku biri.
Kwonka ebishushani 6d na e nibyoreka oku obutagatsi burikwegamira aha maani g‘obuntu n‘obutagatsi bw‘aha muheru obw‘okuhanga (HF). HF neebaasa kushoboororwa nk‘empindahinduka ya enthalpy erikubaho mole emwe y‘ekintu yaakorwa kuruga omu bintu byakyo ahansi y‘embeera z‘obuhangwa n‘ez‘omutindo. Nikireebeka kuruga omu kishushani ngu amaani g‘obuntu n‘okwotsya kw‘aha muheru kw‘okukora kw‘ebihangirwe byona ebyacondooziibwe nibyoreka okurugiirira aha bwire bw‘obwire, nikwo kugira ngu, nibyeyongyera mpora mpora kandi omu muringo gw‘omutindo n‘okwotsya kurikweyongyera. Okwongyera ahari ekyo, ekishushani eki nakyo kikahamya ngu omubumbi orikujwekyera Term 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly aine amaani g‘obuntu agarikukirayo obukye kandi aine HF eri ahansi munonga. Ebipimo byombi bikakyendeera kuruga ahari -758.337 kuhika ahari -899.741 K cal/mol omu bwire bwa 1 Na Alg − 3PVA- Hagati 1 Na Alg − 6 Gly kuhika ahari -1,476.591 na -1,828.523 K cal/mol. Nikireebeka kuruga omu byarugamu ngu HF neekyendeera n‘okwongyera aha bicweka bya glycerol. Eki nikimanyisa ngu ahabw‘okweyongyera kw‘ebicweka by‘emirimo, okugarukamu nakwo nikweyongyera n‘ahabw‘ekyo amaani makye nigakyetengyesa kukora okugarukamu. Eki nikihamya ngu PVA/NaAlg erimu obuveera neebaasa kukoresibwa omu bateri ahabw’okugira ngu neebaasa kugarukamu munonga.
Omu kutwariza hamwe, ebirugire omu bwire bw‘obwire nibibaganisibwamu emiringo ebiri: ebirikuruga omu bwire bw‘obwire bukye n‘ebirikuruga omu bwire bw‘obwire bwingi. Ebirugire omu bwire bw’obutiti nibikira kuhurirwa omu mahanga agari aha latitude z’ahaiguru, nka Greenland, Canada, na Russia. Omu bwire bw’obutiti, obutagatsi bw’omuyaga ogw’aheeru omu myanya egi nibuba buri ahansi ya zero degrees Celsius. Amagara n’okukora kwa battery za lithium-ion nibibaasa kukwatwaho obutagatsi bukye, namunonga ezirikukoresibwa omu motoka z’amashanyarazi ezirimu plug-in, emotoka z’amashanyarazi ezishemeire, n’emotoka z’amashanyarazi ezirimu hybrid. Okutambura omu mwanya n’ekindi kicweka ekirimu obufuki ekirikwetenga battery za lithium-ion. Ekyokureberaho, obutagatsi aha Mars burabasa kushuuma kuhika ahari -120 degrees Celsius, ekireteireho ekizibu kihango omukukozesa battery za lithium-ayoni omuby'omumwanya. Ebiriisa by’okukora ebikye nibibaasa kureetera okukyendeera kw’omubaro gw’okuhingisa eshagama n’emirimo y’okugarukamu kw’eby’obuhangwa omu bateri za lithium-ion, ekirikureetaho okukyendeera kw’omubaro gw’okujanjaara kwa lithium-ion omunda y’ekyoma ky’amashanyarazi n’okutwarwa kw’eby’amashanyarazi omu nkora y’amashanyarazi. Okusheenya oku nikureetaho okukyendeera omu bushoborozi bw‘amaani n‘amaani, kandi obumwe n‘okukyendeera omu kukora53.
Ekizibu ky‘obutagatsi bw‘ahaiguru nikibaho omu myanya mingi y‘okukoresa, harimu emyanya y‘obutagatsi bw‘ahaiguru n‘ey‘ahansi, obwo ekizibu ky‘obutagatsi bw‘ahansi kirikukira kubaho omu myanya y‘okukoresa ebiriisa bikye. Ekirikureetaho obutagatsi bukye nikikira kumanyirwa aha bwire bw’obwire oburi omu mwanya, obwo obutagatsi bwingi burikukira kugambwaho gye ahabw’obutagatsi bwingi oburi omunda ya battery ya lithium-ion omu bwire bw’okukora.
Battery za Lithium-ion nizireetaho obutagatsi omu mbeera z’amaani (obariiremu okuzishaagiza juba n’okuzishaagiza juba), ekirikureetaho obutagatsi bw’omunda kweyongyera. Okuguma omu bwire bw’obutiti bwingi nakyo nikibaasa kureetera battery kugwa omu kukora gye, otwariiremu n’okufeerwa obushoboorozi n’amaani. Omu muringo gw’obutoosha, okufeerwa kwa lithiamu n’okugarukaho kw’ebintu ebirikukora aha bwire bw’obwire bw’obwire bw’obwire nibireetaho okufeerwa obushoboorozi, kandi okufeerwa kw’amaani nikureetwaho okweyongyera kw’okuzibira kw’omunda. Ebiriisa byaruga omu nkora, okuhunga kw’okwotsya nikubaho, eki omu mbeera ezimwe kirikubaasa kureetera omuriro okwetunguura nari nangwa n’okuturika.
Okubara kwa QSAR n‘omuringo gw‘okubara nari ogw‘okubara ogurikukoresibwa kureeba enkoragana ahagati y‘emirimo y‘ebihangirwe n‘emitwarize y‘ebirungo. Molecules zoona ezakozirwe zikabonezibwa kandi ebimwe aha bintu bya QSAR bikabarwa aha rurengo rwa PM6. Ekipande kya kashatu nikihandiika bimwe aha bishoboororo bya QSAR ebibariirwe. Eby‘okureeberaho by‘ebishoboorora nk‘ebyo ni charge, TDM, amaani goona (E), obushoboorozi bw‘okuhindura (IP), Log P, na polarizability (reeba ekipande 1 ahabw‘enkora z‘okumanyisa IP na Log P).
Ebirugire omu kubara nibyoreka ngu charge yoona ey’ebizimbe byona ebyacondooziibwe ni zero ahabw’okuba biri omu mbeera y’ahansi. Aha kubaasa kw’okubanza okw’okukoragana, TDM ya glycerol ekaba eri 2.788 Debye na 6.840 Debye ahabwa 3PVA-(C10) 2Na Alg, obwo emihendo ya TDM eyongyeire kuhika ahari 17.990 Debye, 8.848 Debye, 5.874 Debye2.9. Debye obu 3PVA-(C10) 2Na Alg yaabaire neekwatagana n’ebicweka 1, 2, 3, 4 na 5 eby’amaizi g’omubiri, nk’oku biri. Omuhendo gwa TDM ku guri ahaiguru, nikwo n‘okugarukamu kwayo n‘eby‘obuhangwa kuri ahaiguru.
Amaani goona (E) nago gakabarwa, kandi emihendo ya E eya glycerol na 3PVA-(C10)2 NaAlg ekashangwa eri -141.833 eV na -200092.503 eV, nk’oku biri. Omu bwire obwo, ebicweka ebirikujwekyera 3PVA-(C10)2 NaAlg nibikwatagana n’ebicweka bya glycerol 1, 2, 3, 4 na 5; E neehinduka -996.837, -1108.440, -1238.740, -1372.075 na -1548.031 eV, nk’oku biri. Okwongyera aha glycerol ebiri omu nkora nikireetaho okukyendeera kw‘amaani goona n‘ahabw‘ekyo okweyongyera kw‘okugarukamu. Okurugirira aha kubara kw’amaani goona, kikahendera ngu molekyu y’eky’okureeberaho, erikwetwa 3PVA-2Na Alg-5 Gly, neekora gye kukira molekyu ezindi ez’eky’okureeberaho. Ekintu eki nikikwatagana n’omutindo gwabyo. 3PVA-(C10)2NaAlg erimu guruupu ibiri zonka eza -COONa, kandi ebindi bihangirwe birimu guruupu ibiri za -COONa kwonka nibitwara guruupu za OH nyingi, ekirikumanyisa ngu okugarukamu kwabyo aha by’obuhangwa nikweyongyera.
Okwongyera ahari ekyo, amaani g‘okuteerana (IE) g‘ebihangirwe byona nigateekateekwaho omu kucondooza oku. Amaani g‘okuhindura (ionization energy) n‘ekintu kikuru eky‘okupima okugarukamu kw‘omuringo ogucondooziibwe. Amaani agarikwetengyesa kutwara electron kuruga omu nshonga emwe ya molekyu kuza omu butahwaho nigayetwa ionization energy. Nikijwekyera omutindo gw’okuhindura (nikwo kugira ngu okugarukamu) kw’ekicweka ky’omubiri. Amaani g’okuteeraho (ionization energy) ku garikuba gari maingi, nikwo n’okugarukamu kurikukyendeera. Ebirugire omu IE ebya 3PVA-(C10)2NaAlg ebirikukwatagana n’ebicweka 1, 2, 3, 4 na 5 eby’amaizi bikaba biri -9.256, -9.393, -9.393, -9.248 na -9.323 eV, nk’oku biri, obwo IEs za PVA3 naAl) -5.157 na -9.341 eV, nk’oku biri. Ahabw’okugira ngu okwongyeraho glycerol kukarugamu okukyendeera kw’omuhendo gwa IP, okugarukamu kwa molekyu kukayeyongyera, ekirikwongyera aha kukozesa molekyu y’omuringo gwa PVA/NaAlg/glycerol omu bikwato by’amashanyarazi.
Enshoboorora ya kataano omu kipande kya kashatu ni Log P, eri logarithm y‘omubaro gw‘okugabanisa kandi neekoresibwa kushoboorora yaaba omubumbi orikwegyesibwa ari amaizi nari ataine maizi. Omuhendo gwa Log P ogutari murungi nigworeka molekyu erikukunda amaizi, ekirikumanyisa ngu neesheesheka juba omu maizi kandi neesheesheka kubi omu bihingwa ebirikusheesheka. Omuhendo murungi nigworeka enkora erikuhakanisa.
Okurugirira aha byarugamu, nikibaasa kushoboororwa ngu ebihangirwe byona nibikunda amaizi, ahabw‘okuba emihendo yaabyo eya Log P (3PVA-(C10)2Na Alg − 1Gly, 3PVA-(C10)2Na Alg − 2Gly, 3PVA-(C10)2Na Alg − 3PVA-14. 3PVA-(C10)2Na Alg − 5Gly) ni -3.537, -5.261, -6.342, -7.423 na -8.504, nk’oku biri, obwo omuhendo gwa Log P ogwa glycerol guri -1.081 gwonka kandi 3PVA-(C10)2Na Alg guri -03 gwonka. Eki nikimanyisa ngu emitwarize y’omubumbi orikwegaho neija kuhinduka nk’oku molekyu z’amaizi zirikutaaha omu mubumbi gwayo.
Eky‘aha muheru, polarizabilities z‘ebintu byona nazo nizibarwa aha rurengo rwa PM6 barikukoresa omuringo gw‘okucondooza (semi-empirical method). Enyima kikaba nikigambwa ngu polarizability y’ebintu ebingi neerugiirira aha bintu bitari bimwe na bimwe. Enshonga erikukirayo obukuru n‘obuhango bw‘omutindo ogurikwega. Aha bihangirwe byona ebirimu omuringo gw’okubanza gw’okukoragana ahagati ya 3PVA na 2NaAlg (okukoragana nikubaho kurabira omu atomu ya kaboni namba 10), polarizability neetunguuka ahabw’okwongyeraho glycerol. Okubaasa kuhindura ebiri omu itaka nikweyongyera kuruga ahari 29.690 Å kuhika ahari 35.076, 40.665, 45.177, 50.239 na 54.638 Å ahabw’okukoragana n’ebicweka bya glycerol 1, 2, 3, 4 na 5. Nahabwekyo, kikashangwa ngu molekyu y’eky’okureeberaho erimu obushoboorozi bw’okuhindura ebiri omu itaka ni 3PVA-(C10)2NaAlg−5Gly, kandi molekyu y’eky’okureeberaho erimu obushoboorozi bw’okuhindura ebiri omu itaka ni 3PVA-(C10)2NaAlg, eri 29.690 Å.
Okushwijuma abashoboorora ba QSAR kukashohoza ngu omubumbi orikujwekyera 3PVA-(C10)2NaAlg − 5Gly nigwo gurikukirayo kukora aha nkoragana y‘okubanza etebekanisiibwe.
Aha muringo gwa kabiri gw‘okukoragana ahagati ya PVA trimer na NaAlg dimer, ebyarugamu nibyoreka ngu eshagama zaabo nizishushana n‘ezo ezaateirweho omu kicweka ekihweire ahabw‘okukoragana kw‘okubanza. Ebizimbe byona biine zero electronic charge, ekirikumanyisa ngu byona biri omu mbeera y’ahansi.
Nkoku kirikworekwa omu kipande kya kana, emihendo ya TDM (ebariirwe aha rurengo rwa PM6) ey’obwire bwa 1 Na Alg − 3PVA-Mid 1 Na Alg ekeyongyera kuruga ahari 11.581 Debye kuhika ahari 15.756, 19.720, 21.756, 19.720, 21.756, 22.732, 15,51g na Al. − 3PVA-Mid 1 Na Alg ekakoragana n’ebicweka 1, 2, 3, 4, 5, na 6 eby’amaizi g’omubiri. Kwonka, amaani goona nigakyendeera n’okwongyera aha mubaro gw’ebicweka by’omubiri, kandi obu Term 1 Na Alg − 3PVA- Mid 1 Na Alg erikukwatagana n’omubaro gw’ebicweka by’omubiri ebimwe (1 kuhika ahari 6), amaani goona ni − 996.985, − 1129.013, −1. 1321,775, − 1418,964, na − 1637,432 eV, nk’oku biri.
Aha nkora ya kabiri ey‘okukoragana, IP, Log P na polarizability nabyo nibibarwa aha rurengo rwa PM6 rw‘ebiteekateeko. N’ahabw’ekyo, bakateekateeka aha bintu bishatu ebikuru munonga ebirikushoboorora oku molekyu zirikukora. Aha bihangirwe ebirikworeka End 1 Na Alg-3PVA-Mid 1 Na Alg ebirikukwatagana n‘ebicweka 1, 2, 3, 4, 5 na 6 eby‘omubiri, IP neeyeyongyera kuruga ahari −9.385 eV kuhika ahari −8.946, −8.848, −8.430, −9.537, −8.9.9V. Kwonka omuhendo gwa Log P ogwabariirwe gukaba guri ahansi ahabw’okuhindura End 1 Na Alg-3PVA-Mid 1 Na Alg n’ekirungo kya glycerol. Ebiri omu glycerol ku birikweyongyera kuruga ahari 1 kuhika ahari 6, emihendo yaayo neehinduka -5.334, -6.415, -7.496, -9.096, -9.861 na -10.53 omu mwanya gwa -3.643. Eky’aha muheru, ebihandiiko by’okutambura bikooreka ngu okweyongyera kw’ebiri omu glycerol kikarugamu okweyongyera kw’okutambura kwa Term 1 Na Alg- 3PVA- Mid 1 Na Alg. Okubaasa kuhinduka kw’ebicweka by’omubiri eby’okureeberaho Term 1 Na Alg- 3PVA- Mid 1 Na Alg kukeeyongyera kuruga ahari 31.703 Å kuhika ahari 63.198 Å bwanyima y’okukoragana n’ebicweka 6 bya glycerol. Ni kikuru kumanya ngu okwongyera aha mubaro gw‘ebicweka bya glycerol omu nkora ya kabiri ey‘okukoragana nikukorwa kuhamya ngu n‘obu omubaro gw‘atomu guraabe guri mwingi n‘omutindo ogugumire, okukora nikuguma nikutunguuka n‘okwongyera aha biri omu glycerol. Nahabwekyo, nikibaasa kugambwa ngu omuringo gwa PVA/Na Alg/glycerin oguriho nigubaasa kuhindura ekicweka kya bateri za lithium-ion, kwonka okucondooza n’okutunguuka okurikukiraho nibyetengyesa.
Okushoborora obushoboorozi bw’okukwatira hamwe kw’eitaka n’ekintu ekirikunywanisa n’okushwijuma enkoragana y’omutaano ahagati y’enkora nikyetengyesa okumanya omuringo gw’enkoragana eriho ahagati y’atomu ibiri zoona, oburemeezi bw’enkoragana ahagati y’ebicweka by’omubiri n’ebiri omu molekyu, n’okugabwa kw’obuhango bw’ebiriisa aha itaka n’ekintu ekirikunywanisa. Oburemeezi bwa electron aha nshonga y‘okuteerana (BCP) ahagati y‘atomu ezirikukwatagana ni bukuru omu kukyebera amaani g‘okuteerana omu kucondooza kwa QTAIM. Oku electron charge density erikweyongyera, nikwo n’enkoragana ya covalent erikweyongyera kuhama kandi, omu kutwariza hamwe, nikwo electron density erikweyongyera aha nshonga ezi ezikuru. Ekindi, byombi omubaro gw’amaani g’eby’obuhangwa (H(r)) n’omubaro gw’amaani ga Laplace (∇2ρ(r)) byaba biri ahansi ya 0, eki nikyoreka okubaho kw’enkoragana z’eby’obuhangwa (ez’omutaano). Aha rubaju orundi, ∇2ρ(r) na H(r) byaba biri bingi kukira 0.54, nikyoreka okubaho kw’enkoragana ezitari z’okuteerana (ekibunu ekikingire) nk’enkoragana z’amaizi ezitaine maani, amaani ga van der Waals n’enkoragana z’amashanyarazi. Okushwijuma kwa QTAIM kukashohoza obuhangwa bw‘enkoragana ezitari z‘okuteerana omu nkora ezaashwijumirwe nk‘oku kirikworekwa omu bishushani 7 na 8. Kurugirira aha kucondooza, molekyu z‘eky‘okureeberaho ezirikujwekyera 3PVA − 2Na Alg na Term 1 Na Alg − 3PVA –Mid 1 Na Alg zikooreka okuhama kw‘ahaiguru kw‘enkoragana y‘ekicweka ky‘omubiri ekiine molekyu z‘ekicweka ky‘omubiri ezitarikushushana. Eki nikibaho ahabwokuba omubaro gw’enkoragana ezitari za covalent ezirikukirayo omu nkora ya alginate nk’enkoragana z’amashanyarazi n’enkoragana z’amaizi nizibaasisa alginate kuhamya ebirungo. Ekindi, ebyarugamu byaitu nibyoreka obukuru bw’enkoragana ezitari z’obumwe ahagati y’ebicweka bya 3PVA − 2Na Alg na Term 1 Na Alg − 3PVA –Mid 1 Na Alg model molecules na glycine, ekirikworeka ngu glycine neekora omurimo muhango omu kuhindura embeera y’ebyoma yoona ey’ebintu ebikozirwe.
Okushwijuma kwa QTAIM okwa molekyu y‘eky‘okureeberaho 3PVA − 2NaAlg erikukwatagana na (a) 0 Gly, (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, na (f) 5Gly.