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N'ihi nnukwu ihe onwunwe sodium, batrị sodium-ion (NIBs) na-anọchite anya ngwọta ọzọ dị mma maka nchekwa ike electrochemical. Ugbu a, ihe mgbochi kachasị na mmepe nke teknụzụ NIB bụ enweghị ihe electrode nke nwere ike ịchekwa/wepụ ion sodium n'ụzọ na-agbanwe agbanwe ruo ogologo oge. Ya mere, ebumnuche nke ọmụmụ a bụ inyocha mmetụta nke mgbakwunye glycerol na ngwakọta polyvinyl alcohol (PVA) na sodium alginate (NaAlg) dị ka ihe electrode NIB. Ọmụmụ ihe a na-elekwasị anya na nkọwa electronic, thermal, na quantitative structure-activity relationship (QSAR) nke polymer electrolytes dabere na PVA, sodium alginate, na glycerol blends. A na-enyocha ihe ndị a site na iji usoro semi-empirical na njupụta functional theory (DFT). Ebe ọ bụ na nyocha nhazi kpughere nkọwa nke mmekọrịta dị n'etiti PVA/alginate na glycerol, a nyochachara ike oghere band (Eg). Nsonaazụ na-egosi na mgbakwunye nke glycerol na-ebute mbelata na uru Eg na 0.2814 eV. Elu ike electrostatic nke molekul (MESP) na-egosi nkesa nke mpaghara bara ọgaranya na elektrọn na-adịghị mma na elektrọn na ụgwọ molekul na sistemụ elektrọl dum. Paramita okpomọkụ a mụrụ gụnyere enthalpy (H), entropy (ΔS), ikike okpomọkụ (Cp), ike efu nke Gibbs (G) na okpomọkụ nke nhazi. Na mgbakwunye, a nyochachara ọtụtụ nkọwa nhazi-ọrụ (QSAR) dị ka mkpokọta dipole moment (TDM), ike zuru oke (E), ikike ionization (IP), Log P na polarizability na ọmụmụ ihe a. Nsonaazụ gosiri na H, ΔS, Cp, G na TDM mụbara ka okpomọkụ na ọdịnaya glycerol na-abawanye. Ka ọ dị ugbu a, okpomọkụ nke nhazi, IP na E belatara, nke mere ka mmeghachi omume na polarizability dịkwuo mma. Na mgbakwunye, site na ịgbakwunye glycerol, voltaji sel mụbara ruo 2.488 V. Ngụkọta DFT na PM6 dabere na electrolytes dabere na PVA/Na Alg glycerol dị ọnụ ala na-egosi na ha nwere ike dochie batrị lithium-ion ụfọdụ n'ihi ọtụtụ ọrụ ha, mana achọrọ mmezi na nyocha ọzọ.
Ọ bụ ezie na a na-eji batrị lithium-ion (LIBs) eme ihe nke ukwuu, ojiji ha na-eche ọtụtụ ihe mgbochi ihu n'ihi ndụ okirikiri ha dị mkpụmkpụ, ọnụ ahịa dị elu, na nchegbu nchekwa. Batrị sodium-ion (SIBs) nwere ike ịghọ ihe ọzọ dị mma maka LIBs n'ihi nnweta ha sara mbara, ọnụ ala dị ala, na enweghị nsí nke ihe sodium. Batrị sodium-ion (SIBs) na-aghọ sistemụ nchekwa ike dị mkpa maka ngwaọrụ electrochemical1. Batrị sodium-ion na-adabere nke ukwuu na electrolytes iji mee ka njem ion dị mfe ma mepụta ọkụ eletrik2,3. Eletrils mmiri mmiri bụ isi ihe mejupụtara nnu ígwè na ihe mgbaze organic. Ngwa bara uru chọrọ nlebara anya nke ọma maka nchekwa nke electrolytes mmiri mmiri, ọkachasị mgbe batrị ahụ nwere nrụgide okpomọkụ ma ọ bụ eletriki4.
A na-atụ anya na batrị Sodium-ion (SIBs) ga-anọchi batrị lithium-ion n'oge na-adịghị anya n'ihi oke mmiri ha dị, enweghị nsí, na ọnụ ahịa ihe dị ala. Mmepụta nke ihe ndị dị na nanomaterials emeela ka mmepe nke nchekwa data, ngwa eletrọnịkị, na ngwa anya dịkwuo ngwa ngwa. Ọtụtụ akwụkwọ egosila na ojiji nke nanostructures dị iche iche (dịka ọmụmaatụ, metal oxides, graphene, nanotubes, na fullerenes) na batrị sodium-ion. Nnyocha elekwasịla anya na mmepe nke ihe anode, gụnyere polymers, maka batrị sodium-ion n'ihi ịdị iche ha na ịdị mma gburugburu ebe obibi. Mmasị nyocha na ngalaba batrị polymer a na-agbanye ga-abawanye n'enweghị mgbagha. Ihe ndị dị na polymer electrode ọhụrụ nwere nhazi na ihe onwunwe pụrụ iche nwere ike imeghe ụzọ maka teknụzụ nchekwa ike na-adịghị ize ndụ gburugburu ebe obibi. Ọ bụ ezie na achọpụtala ihe dị iche iche nke polymer electrode maka iji na batrị sodium-ion, ubi a ka dị na mmalite mmepe ya. Maka batrị sodium-ion, a ga-enyocha ihe ndị ọzọ nwere nhazi nhazi dị iche iche. Dabere na ihe anyị maara ugbu a gbasara usoro nchekwa nke ion sodium na ihe elektrọd polymer, enwere ike ikwu na otu carbonyl, radicals free, na heteroatoms dị na sistemụ jikọtara ọnụ nwere ike ịbụ ebe na-arụ ọrụ maka mmekọrịta na ion sodium. Ya mere, ọ dị oke mkpa ịmepụta polima ọhụrụ nwere nnukwu njupụta nke ebe ndị a na-arụ ọrụ. Gel polymer electrolyte (GPE) bụ teknụzụ ọzọ nke na-eme ka ntụkwasị obi batrị ka mma, njikwa ion, enweghị ntapu, mgbanwe dị elu, na arụmọrụ dị mma12.
Matrices Polymer gụnyere ihe dịka PVA na polyethylene oxide (PEO)13. Polymer gel permeable (GPE) na-egbochi mmiri electrolyte dị na matrix polymer, nke na-ebelata ihe ize ndụ nke ntapu mmiri ma e jiri ya tụnyere ihe ndị na-ekewapụ azụmaahịa14. PVA bụ polima sịntetik nke nwere ike ire ere. Ọ nwere ikike dị elu, ọ dị ọnụ ala ma ghara imebi emebi. A maara ihe a maka ihe ndị na-emepụta ihe nkiri ya, nkwụsi ike kemịkalụ na njikọta. Ọ nwekwara otu ọrụ (OH) na nnukwu njupụta njikọ cross-link15,16,17. Ejirila ngwakọta polymer, mgbakwunye plasticizer, mgbakwunye composite na usoro polymerization in situ melite conductivity nke polima electrolytes dabere na PVA iji belata kristal matrix ma mee ka mgbanwe yinye dịkwuo elu18,19,20.
Ngwakọta bụ ụzọ dị mkpa maka imepụta ihe polymeric maka ngwa ụlọ ọrụ mmepụta ihe. A na-ejikarị ngwakọta polymer eme ihe iji: (1) melite njirimara nhazi nke polymer eke na ngwa ụlọ ọrụ mmepụta ihe; (2) melite njirimara kemịkalụ, anụ ahụ, na mekanikal nke ihe ndị nwere ike imebi ihe; na (3) imeghari na ọchịchọ na-agbanwe ngwa ngwa maka ihe ọhụrụ na ụlọ ọrụ nkwakọ ngwaahịa nri. N'adịghị ka copolymerization, ngwakọta polymer bụ usoro dị ọnụ ala nke na-eji usoro anụ ahụ dị mfe kama usoro kemịkalụ dị mgbagwoju anya iji nweta ihe onwunwe achọrọ21. Iji mepụta homopolymers, polymer dị iche iche nwere ike imekọrịta site na ike dipole-dipole, njikọ hydrogen, ma ọ bụ mgbagwoju anya nnyefe chajị22,23. Ngwakọta emere site na polymer eke na nke sịntetik nwere ike ijikọta ezigbo biocompatibility na ihe onwunwe igwe dị mma, na-emepụta ihe dị elu na obere ọnụ ahịa mmepụta24,25. Ya mere, enwere nnukwu mmasị n'ịmepụta ihe polymeric biorelevant site na ijikọta polymers sịntetik na eke. Enwere ike ijikọta PVA na sodium alginate (NaAlg), cellulose, chitosan na starch26.
Sodium alginate bụ polysaccharide eke na nke anionic nke a na-ewepụta site na algae aja aja mmiri. Sodium alginate nwere β-(1-4)-njikọ D-mannuronic acid (M) na α-(1-4)-njikọ L-guluronic acid (G) nke a haziri n'ụdị homopolymeric (poly-M na poly-G) na heteropolymeric blocks (MG ma ọ bụ GM)27. Ọdịnaya na oke mmekọrịta nke blọk M na G nwere mmetụta dị ukwuu na ihe kemịkalụ na anụ ahụ nke alginate28,29. A na-eji sodium alginate eme ihe nke ukwuu ma na-amụ ya n'ihi na ọ na-emebi emebi, biocompatibility, obere ọnụ ahịa, ezigbo ihe na-emepụta ihe nkiri, na enweghị nsí. Agbanyeghị, ọtụtụ otu hydroxyl (OH) na carboxylate (COO) n'efu na alginate yinye na-eme ka alginate dị oke mmiri mmiri. Agbanyeghị, alginate nwere ihe ndị na-adịghị mma n'ime ígwè n'ihi na ọ na-agbawa agbawa na ike ya. Ya mere, enwere ike ijikọta alginate na ihe ndị ọzọ e ji aka mee iji melite mmetụta mmiri na ihe ndị dị n'ime ígwè30,31.
Tupu e mepụta ihe elektrọd ọhụrụ, a na-ejikarị mgbakọta DFT enyocha ohere mmepụta ihe ọhụrụ. Na mgbakwunye, ndị ọkà mmụta sayensị na-eji ihe nlereanya molekul akwado ma buo amụma nsonaazụ nnwale, chekwaa oge, belata mkpofu kemịkalụ, ma buo amụma omume mmekọrịta32. Ihe nlereanya molekul aghọọla ngalaba sayensị dị ike ma dị mkpa n'ọtụtụ ubi, gụnyere sayensị ihe, ihe ndị dị na nanomaterials, kemistri kọmputa, na nchọpụta ọgwụ33,34. Site na iji mmemme ihe nlereanya, ndị ọkà mmụta sayensị nwere ike nweta data molekul ozugbo, gụnyere ike (okpomọkụ nke nhazi, ikike ionization, ike mkpali, wdg.) na geometry (akụkụ njikọ, ogologo njikọ, na akụkụ torsion)35. Na mgbakwunye, enwere ike ịgbakọ ihe onwunwe elektrọnik (charge, ike oghere band HOMO na LUMO, njikọ elektrọn), ihe onwunwe spectral (ụdị vibration na ike njirimara dịka FTIR spectra), na ihe onwunwe buru ibu (olu, mgbasa, viscosity, modulus, wdg.)36.
LiNiPO4 na-egosi uru dị na asọmpi na ihe elektrọd lithium-ion batrị dị mma n'ihi oke ike ya (voltaji ọrụ nke ihe dị ka 5.1 V). Iji jiri uru nke LiNiPO4 mee ihe nke ọma na mpaghara voltaji dị elu, a ga-ebelata voltaji ọrụ n'ihi na elektrọl voltaji dị elu nke emepụtara ugbu a nwere ike ịnọgide na-adịgide adịgide na voltaji dị n'okpuru 4.8 V. Zhang et al. nyochachara doping nke ọla mgbanwe 3d, 4d, na 5d niile dị na saịtị Ni nke LiNiPO4, họrọ ụkpụrụ doping nwere arụmọrụ electrochemical dị mma, ma gbanwee voltaji ọrụ nke LiNiPO4 ma na-ejigide nkwụsi ike nke arụmọrụ electrochemical ya. Voltaji ọrụ kacha ala ha nwetara bụ 4.21, 3.76, na 3.5037 maka Ti, Nb, na Ta-doped LiNiPO4, n'otu n'otu.
Ya mere, ebumnuche nke ọmụmụ ihe a bụ inyocha mmetụta nke glycerol dị ka ihe na-eme ka plastik dị na ihe ndị eletrọniki, nkọwa QSAR na ihe ndị na-ekpo ọkụ nke sistemụ PVA/NaAlg site na iji mgbakọta igwe quantum maka ojiji ya na batrị ion-ion a na-agbanyeghachi. E jiri usoro Bader's quantum atomic tiori nke molekul (QTAIM) nyochaa mmekọrịta molekul dị n'etiti ihe nlereanya PVA/NaAlg na glycerol.
E jiri DFT mee ka ihe nlereanya molekul nke na-anọchite anya mmekọrịta PVA na NaAlg wee jiri glycerol mee ka ihe nlereanya ahụ dị mma. E jiri ngwanrọ Gaussian 0938 na Ngalaba Spectroscopy, National Research Center, Cairo, Egypt gbakọọ ihe nlereanya ahụ. E jiri DFT mee ka ihe nlereanya ndị a dị mma na ọkwa B3LYP/6-311G(d, p) 39,40,41,42. Iji chọpụta mmekọrịta dị n'etiti ihe nlereanya ndị a mụrụ, ọmụmụ ugboro ole emere n'otu ọkwa nke ozizi na-egosi nkwụsi ike nke geometry kachasị mma. Enweghị ugboro ugboro na-adịghị mma n'etiti ugboro ole a nwalere niile na-egosi nhazi a na-atụ anya ya na ezigbo obere ihe dị mma na elu ike nwere ike. E gbakọọ paramita anụ ahụ dịka TDM, ike oghere band HOMO/LUMO na MESP n'otu ọkwa igwe nke ozizi. Tinyere nke a, e jiri usoro ndị e nyere na Tebụl 1 gbakọọ ụfọdụ paramita okpomọkụ dịka okpomọkụ ikpeazụ nke nhazi, ike efu, entropy, enthalpy na ikike okpomọkụ. E tinyere ihe nlereanya ndị a mụrụ n'ime nyocha nke quantum tiori nke atọm na molekul (QTAIM) iji chọpụta mmekọrịta na-eme n'elu ihe owuwu ndị a mụrụ. Emere mgbakọ ndị a site na iji iwu "output=wfn" na koodu ngwanrọ Gaussian 09 wee jiri koodu ngwanrọ Avogadro43 mee ihe.
Ebe E bụ ike dị n'ime, P bụ nrụgide, V bụ olu, Q bụ mgbanwe okpomọkụ n'etiti sistemụ na gburugburu ya, T bụ okpomọkụ, ΔH bụ mgbanwe enthalpy, ΔG bụ mgbanwe ike efu, ΔS bụ mgbanwe entropy, a na b bụ paramita vibration, q bụ chajị atọm, na C bụ njupụta elektrọn atọm44,45. N'ikpeazụ, e mere ka otu nhazi ahụ ka mma ma gbakọọ paramita QSAR na ọkwa PM6 site na iji koodu ngwanrọ SCIGRESS46 na Ngalaba Spectroscopy nke National Research Center na Cairo, Egypt.
N'ọrụ anyị gara aga47, anyị tụlere ụdị kachasị nwee ike ịkọwa mmekọrịta nke nkeji PVA atọ na nkeji NaAlg abụọ, yana glycerol na-arụ ọrụ dị ka ihe na-eme ka plastik dị. Dịka ekwuru n'elu, enwere ohere abụọ maka mmekọrịta nke PVA na NaAlg. Ụdị abụọ ahụ, nke akpọrọ 3PVA-2Na Alg (dabere na nọmba carbon 10) na Term 1Na Alg-3PVA-Mid 1Na Alg, nwere obere uru oghere ike48 ma e jiri ya tụnyere usoro ndị ọzọ a tụlere. Ya mere, ejiri usoro abụọ ikpeazụ nyochaa mmetụta nke mgbakwunye Gly na ụdị kacha nwee ike nke ngwakọta PVA/Na Alg polymer: 3PVA-(C10)2Na Alg (a na-akpọ ya 3PVA-2Na Alg maka mfe) na Term 1 Na Alg − 3PVA-Mid 1 Na Alg. Dịka akwụkwọ si kwuo, PVA, NaAlg na glycerol nwere ike ịmepụta naanị njikọ hydrogen na-adịghị ike n'etiti otu ọrụ hydroxyl. Ebe ọ bụ na trimer PVA na dimer NaAlg na glycerol nwere ọtụtụ otu OH, enwere ike ime ka kọntaktị ahụ pụta ìhè site na otu n'ime otu OH. Foto 1 na-egosi mmekọrịta dị n'etiti molekul glycerol nlereanya na molekul nlereanya 3PVA-2Na Alg, Foto 2 na-egosikwa ụdị arụrụ nke mmekọrịta dị n'etiti molekul nlereanya Okwu 1Na Alg-3PVA-Mid 1Na Alg na njupụta dị iche iche nke glycerol.
Nhazi ndị e mere ka ha dị mma: (a) Gly na 3PVA − 2Na Alg na-emekọrịta ihe na (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, na (f) 5 Gly.
Nhazi kachasị mma nke Okwu 1Na Alg-3PVA –Mid 1Na Alg na-emekọrịta ihe na (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, na (f) 6 Gly.
Ike oghere eriri eletrọn bụ paramita dị mkpa ịtụle mgbe a na-amụ mmeghachi omume nke ihe eletrọn ọ bụla. N'ihi na ọ na-akọwa omume nke eletrọn mgbe ihe ahụ gbanwere n'èzí. Ya mere, ọ dị mkpa ịtụle ike oghere eriri eletrọn nke HOMO/LUMO maka nhazi niile a mụrụ. Tebụl nke 2 na-egosi mgbanwe na ike HOMO/LUMO nke 3PVA-(C10)2Na Alg na Okwu 1Na Alg − 3PVA- Mid 1Na Alg n'ihi mgbakwunye nke glycerol. Dịka ref47 si kwuo, uru Eg nke 3PVA-(C10)2Na Alg bụ 0.2908 eV, ebe uru Eg nke nhazi ahụ na-egosipụta ohere nke mmekọrịta nke abụọ (ya bụ, Okwu 1Na Alg − 3PVA- Mid 1Na Alg) bụ 0.5706 eV.
Agbanyeghị, achọpụtara na mgbakwunye nke glycerol butere obere mgbanwe na uru Eg nke 3PVA-(C10)2Na Alg. Mgbe 3PVA-(C10)2NaAlg na nkeji glycerol 1, 2, 3, 4 na 5 mekọrịtara, uru Eg ya ghọrọ 0.302, 0.299, 0.308, 0.289 na 0.281 eV, n'otu n'otu. Agbanyeghị, enwere nghọta bara uru na mgbe etinyere nkeji glycerol atọ, uru Eg ahụ dị obere karịa nke 3PVA-(C10)2Na Alg. Ụdị nke na-anọchite anya mmekọrịta nke 3PVA-(C10)2Na Alg na nkeji glycerol ise bụ ụdị mmekọrịta kachasị ekwe omume. Nke a pụtara na ka ọnụọgụgụ nkeji glycerol na-abawanye, ohere nke mmekọrịta na-abawanyekwa.
Ka ọ dị ugbu a, maka ohere nke abụọ nke mmekọrịta, ike HOMO/LUMO nke molekul ihe nlereanya na-anọchite anya Okwu 1Na Alg − 3PVA –Mid 1Na Alg- 1Gly, Okwu 1Na Alg − 3PVA –Mid 1Na Alg- 2Gly, Okwu 1Na Alg − 3PVA –Mid 1Na Alg- 3Gly, Okwu 1Na Alg − 3PVA –Mid 1Na Alg- 4Gly, Okwu 1Na Alg − 3PVA –Mid 1Na Alg- 5Gly na Okwu 1Na Alg − 3PVA –Mid 1Na Alg- 5Gly na Okwu 1Na Alg − 3PVA –Mid 1Na Alg- 6Gly na-aghọ 1.343, 1.34 7, 0.976, 0.607, 0.348 na 0.496 eV, n'otu n'otu. Tebụl 2 na-egosi ike oghere band HOMO/LUMO agbakọrọ maka nhazi niile. Ọzọkwa, otu omume nke ohere mmekọrịta nke otu mbụ ahụ na-emegharị ebe a.
Ozizi band na fiziki siri ike na-ekwu na ka oghere band nke ihe electrode na-ebelata, njikwa eletrọniki nke ihe ahụ na-abawanye. Doping bụ ụzọ a na-ejikarị ebelata oghere band nke ihe sodium-ion cathode. Jiang et al. jiri Cu doping melite njikwa eletrọniki nke ihe β-NaMnO2 dị larịị. Site na iji mgbakọ DFT, ha chọpụtara na doping belatara oghere band nke ihe ahụ site na 0.7 eV ruo 0.3 eV. Nke a na-egosi na doping Cu na-eme ka njikwa eletrọniki nke ihe β-NaMnO2 dịkwuo mma.
A na-akọwa MESP dị ka ike mmekọrịta dị n'etiti nkesa chajị molekul na otu chajị dị mma. A na-ewere MESP dị ka ngwaọrụ dị irè maka nghọta na ịkọwa ihe ndị metụtara kemịkalụ na mmeghachi omume. Enwere ike iji MESP ghọta usoro mmekọrịta dị n'etiti ihe ndị metụtara polymer. MESP na-akọwa nkesa chajị n'ime ihe mejupụtara a na-amụ. Na mgbakwunye, MESP na-enye ozi gbasara ebe ndị na-arụ ọrụ na ihe ndị dị n'okpuru ọmụmụ32. Foto nke 3 na-egosi atụmatụ MESP nke 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 buru amụma na ọkwa tiori B3LYP/6-311G(d, p).
A gbakọọla nhazi MESP site na iji B3LYP/6-311 g(d, p) maka (a) Gly na 3PVA − 2Na Alg na-emekọrịta ihe na (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, na (f) 5 Gly.
Ka ọ dị ugbu a, Fig. 4 na-egosi nsonaazụ agbakọrọ nke MESP maka Oge 1Na Alg-3PVA – Mid 1Na Alg, Oge 1Na Alg-3PVA – Mid 1Na Alg-1Gly, Oge 1Na Alg-3PVA – Mid 1Na Alg- − 2Gly, Oge 1Na Alg-3PVA – Mid 1Na Alg- − 3gly, Oge 1Na Alg-3PVA – Mid 1Na Alg- − 4Gly, Oge 1Na Alg- 3PVA – Mid 1Na Alg- 5gly na Oge 1Na Alg- 3PVA – Mid 1Na Alg- 5gly, n'otu n'otu. A na-anọchite anya MESP agbakọrọ dị ka omume contour. A na-anọchite anya ahịrị contour site na agba dị iche iche. Agba ọ bụla na-anọchite anya uru electronegativity dị iche. Agba uhie na-egosi ebe electronegativity dị elu ma ọ bụ nke na-emeghachi omume. Ka ọ dị ugbu a, agba odo na-anọchite anya ebe na-anọpụ iche 49, 50, 51 na nhazi ahụ. Nsonaazụ MESP gosiri na mmeghachi omume nke 3PVA-(C10)2Na Alg mụbara ka agba uhie na-agba gburugburu ụdị ndị a mụrụ. Ka ọ dị ugbu a, ike agba uhie na maapụ MESP nke molekul ihe nlereanya Term 1Na Alg - Mid 1Na Alg na-ebelata n'ihi mmekọrịta ya na ọdịnaya glycerol dị iche iche. Mgbanwe na nkesa agba uhie gburugburu usoro akwadoro na-egosipụta mmeghachi omume ahụ, ebe mmụba nke ike na-egosi mmụba na electronegativity nke molekul ihe nlereanya 3PVA-(C10)2Na Alg n'ihi mmụba nke ọdịnaya glycerol.
B3LYP/6-311 g(d, p) agbakọrọ MESP Oge nke 1Na Alg-3PVA-Mid 1Na Alg na-emekọrịta ihe na (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, na (f) 6 Gly.
Nhazi niile a tụrụ aro nwere paramita okpomọkụ ha dịka enthalpy, entropy, ikike okpomọkụ, ike efu na okpomọkụ nke nhazi agbakọrọ na okpomọkụ dị iche iche site na 200 K ruo 500 K. Iji kọwaa omume nke sistemụ anụ ahụ, na mgbakwunye na ịmụ omume eletrọniki ha, ọ dịkwa mkpa ịmụ omume okpomọkụ ha dịka ọrụ nke okpomọkụ n'ihi mmekọrịta ha na ibe ha, nke enwere ike ịgbakọ site na iji nha nha enyere na Tebụl 1. A na-ewere ọmụmụ nke paramita okpomọkụ ndị a dị ka ihe ngosi dị mkpa nke nzaghachi na nkwụsi ike nke sistemụ anụ ahụ dị otú ahụ na okpomọkụ dị iche iche.
Maka enthalpy nke PVA trimer, ọ na-ebu ụzọ meghachi omume na NaAlg dimer, wee site na otu OH nke ejikọtara na carbon atom #10, wee mechaa na glycerol. Enthalpy bụ ihe nha nke ike dị na sistemụ thermodynamic. Enthalpy hà nhata okpomọkụ zuru oke dị na sistemụ, nke hà nhata ike dị n'ime sistemụ ahụ yana ngwaahịa nke olu na nrụgide ya. N'ikwu ya n'ụzọ ọzọ, enthalpy na-egosi oke okpomọkụ na ọrụ etinyere na ma ọ bụ wepụ na ihe52.
Foto nke 5 na-egosi mgbanwe enthalpy n'oge mmeghachi omume nke 3PVA-(C10)2Na Alg nwere njupụta glycerol dị iche iche. Mkpirisi A0, A1, A2, A3, A4, na A5 na-anọchite anya ụdị molekul 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, n'otu n'otu. Foto nke 5a na-egosi na enthalpy na-abawanye ka okpomọkụ na ọdịnaya glycerol na-abawanye. Enthalpy nke nhazi ahụ nke na-anọchite anya 3PVA-(C10)2NaAlg − 5Gly (ya bụ, A5) na 200 K bụ 27.966 cal/mol, ebe enthalpy nke nhazi ahụ nke na-anọchite anya 3PVA-2NaAlg na 200 K bụ 13.490 cal/mol. N'ikpeazụ, ebe enthalpy dị mma, mmeghachi omume a bụ endothermic.
A na-akọwa Entropy dị ka nha nke ike na-adịghị na sistemụ thermodynamic mechiri emechi, a na-ewerekwa ya dị ka nha nke nsogbu nke sistemụ ahụ. Foto nke 5b na-egosi mgbanwe na entropy nke 3PVA-(C10)2NaAlg na okpomọkụ na otu o si emekọrịta na nkeji glycerol dị iche iche. Grafụ ahụ na-egosi na entropy na-agbanwe n'usoro ka okpomọkụ na-abawanye site na 200 K ruo 500 K. Foto nke 5b na-egosi nke ọma na entropy nke ụdị 3PVA-(C10)2Na Alg na-abụkarị 200 cal/K/mol na 200 K n'ihi na ụdị 3PVA-(C10)2Na Alg na-egosipụta obere nsogbu lattice. Ka okpomọkụ na-abawanye, ụdị 3PVA-(C10)2Na Alg na-aghọ nke na-adịghị mma ma na-akọwa mmụba nke entropy na okpomọkụ na-abawanye. Ọzọkwa, o doro anya na nhazi nke 3PVA-C10 2Na Alg-5 Gly nwere uru entropy kachasị elu.
A hụrụ otu omume ahụ na Foto 5c, nke na-egosi mgbanwe na ikike okpomọkụ na okpomọkụ. Ike okpomọkụ bụ oke okpomọkụ achọrọ iji gbanwee okpomọkụ nke ọnụọgụ ihe enyere site na 1 °C47. Foto 5c na-egosi mgbanwe na ikike okpomọkụ nke molekul ihe nlereanya 3PVA-(C10)2NaAlg n'ihi mmekọrịta ya na nkeji glycerol 1, 2, 3, 4, na 5. Foto ahụ na-egosi na ikike okpomọkụ nke ihe nlereanya 3PVA-(C10)2NaAlg na-abawanye n'usoro na okpomọkụ. Mmụba a hụrụ na ikike okpomọkụ na-abawanye na-adabere na mkpọtụ okpomọkụ phonon. Na mgbakwunye, enwere ihe akaebe na ịbawanye ọdịnaya glycerol na-eduga na mmụba na ikike okpomọkụ nke ihe nlereanya 3PVA-(C10)2NaAlg. Ọzọkwa, nhazi ahụ na-egosi na 3PVA-(C10)2NaAlg−5Gly nwere uru ikike okpomọkụ kachasị elu ma e jiri ya tụnyere ihe owuwu ndị ọzọ.
E gbakọrọ paramita ndị ọzọ dị ka ike efu na okpomọkụ ikpeazụ nke nhazi maka nhazi ndị a mụrụ ma egosiri na Foto 5d na e, n'otu n'otu. Okpomọkụ ikpeazụ nke nhazi bụ okpomọkụ ewepụtara ma ọ bụ mịkọrọ n'oge e guzobere ihe dị ọcha site na ihe mejupụtara ya n'okpuru nrụgide na-adịgide adịgide. Enwere ike ịkọwa ike efu dị ka ihe onwunwe yiri ike, ya bụ, uru ya dabere na ọnụọgụ ihe dị na ọnọdụ thermodynamic ọ bụla. Ike efu na okpomọkụ nke nhazi nke 3PVA-(C10)2NaAlg−5Gly bụ nke kacha ala ma bụrụ -1318.338 na -1628.154 kcal/mol, n'otu n'otu. N'ụzọ dị iche, nhazi nke na-anọchite anya 3PVA-(C10)2NaAlg nwere ike efu na okpomọkụ kachasị elu nke ụkpụrụ nhazi nke -690.340 na -830.673 kcal/mol, n'otu n'otu, ma e jiri ya tụnyere nhazi ndị ọzọ. Dịka egosiri na Foto 5, a na-agbanwe ihe dị iche iche nke okpomọkụ n'ihi mmekọrịta ya na glycerol. Ike efu Gibbs adịghị mma, na-egosi na nhazi akwadoro kwụsiri ike.
PM6 gbakọrọ paramita okpomọkụ nke 3PVA- (C10) 2Na Alg (ihe nlereanya A0), 3PVA- (C10) 2Na Alg − 1 Gly (ihe nlereanya A1), 3PVA- (C10) 2Na Alg − 2 Gly (ihe nlereanya A2), 3PVA- (C10) 2Na Alg − 3 Gly (ihe nlereanya A3), 3PVA- (C10) 2Na Alg − 4 Gly (ihe nlereanya A4), na 3PVA- (C10) 2Na Alg − 5 Gly (ihe nlereanya A5), ebe (a) bụ enthalpy, (b) entropy, (c) ikike okpomọkụ, (d) ike efu, na (e) okpomọkụ nke nhazi.
N'aka nke ọzọ, ụdị mmekọrịta nke abụọ dị n'etiti trimer PVA na dimeric NaAlg na-eme na otu OH dị n'etiti na nke etiti na nhazi trimer PVA. Dịka ọ dị na otu mbụ, a gbakọrọ paramita okpomọkụ site na iji otu ọkwa nke tiori. Foto 6a-e na-egosi mgbanwe nke enthalpy, entropy, ikike okpomọkụ, ike efu na, n'ikpeazụ, okpomọkụ nke nhazi. Foto 6a-c na-egosi na enthalpy, entropy na ikike okpomọkụ nke Term 1 NaAlg-3PVA-Mid 1 NaAlg na-egosipụta otu omume ahụ dị ka otu mbụ mgbe ha na-emekọrịta ihe na nkeji glycerol 1, 2, 3, 4, 5 na 6. Ọzọkwa, ụkpụrụ ha na-abawanye nwayọ nwayọ ka okpomọkụ na-abawanye. Na mgbakwunye, na ụdị Term 1 Na Alg − 3PVA-Mid 1 Na Alg akwadoro, ụkpụrụ enthalpy, entropy na ikike okpomọkụ mụbara ka mmụba nke ọdịnaya glycerol. Mkpirisi okwu B0, B1, B2, B3, B4, B5 na B6 na-anọchite anya nhazi ndị a n'otu n'otu: Okwu 1 Na Alg − 3PVA- Mid 1 Na Alg, Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg − 1 Gly, Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg − 2gly, Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg − 3gly, Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg − 4 Gly, Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg − 5 Gly na Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg − 6 Gly. Dịka egosiri na Fig. 6a–c, o doro anya na uru nke enthalpy, entropy na ikike okpomọkụ na-abawanye ka ọnụọgụ nke glycerol units na-abawanye site na 1 ruo 6.
PM6 gbakọrọ paramita okpomọkụ nke Okwu dị ọcha nke 1 Na Alg-3PVA- Mid 1 Na Alg (ihe nlereanya B0), Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg – 1 Gly (ihe nlereanya B1), Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg – 2 Gly (ihe nlereanya B2), Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg – 3 Gly (ihe nlereanya B3), Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg – 4 Gly (ihe nlereanya B4), Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg – 5 Gly (ihe nlereanya B5), na Okwu 1 Na Alg- 3PVA- Mid 1 Na Alg – 6 Gly (ihe nlereanya B6), gụnyere (a) enthalpy, (b) entropy, (c) ikike okpomọkụ, (d) ike efu, na (e) okpomọkụ nke nhazi.
Tinyere nke a, nhazi nke na-anọchite anya Term 1 Na Alg-3PVA- Mid 1 Na Alg-6 Gly nwere uru kachasị elu nke enthalpy, entropy na ike okpomọkụ ma e jiri ya tụnyere nhazi ndị ọzọ. N'ime ha, uru ha mụbara site na 16.703 cal/mol, 257.990 cal/mol/K na 131.323 kcal/mol na Term 1 Na Alg- 3PVA- Mid 1 Na Alg ruo 33.223 cal/mol, 420.038 cal/mol/K na 275.923 kcal/mol na Term 1 Na Alg- 3PVA- Mid 1 Na Alg- − 6 Gly, n'otu n'otu.
Agbanyeghị, eserese nke 6d na e na-egosi ndabere okpomọkụ nke ike efu na okpomọkụ ikpeazụ nke nhazi (HF). Enwere ike ịkọwa HF dị ka mgbanwe enthalpy nke na-eme mgbe e mepụtara otu mole nke ihe site na ihe ndị dị na ya n'okpuru ọnọdụ eke na nke ọkọlọtọ. O doro anya site na eserese ahụ na ike efu na okpomọkụ ikpeazụ nke nhazi nke ihe niile a mụrụ na-egosi ntụkwasị obi kwụ ọtọ na okpomọkụ, ya bụ, ha na-abawanye nwayọ nwayọ na n'usoro ka okpomọkụ na-arị elu. Na mgbakwunye, onyonyo ahụ gosikwara na nhazi nke na-anọchite anya Oge 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly nwere ike efu kacha ala na HF kacha ala. Paramita abụọ ahụ belatara site na -758.337 ruo -899.741 K cal/mol na okwu 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly ruo -1,476.591 na -1,828.523 K cal/mol. Site na nsonaazụ ya, o doro anya na HF na-ebelata ka glycerol na-abawanye. Nke a pụtara na n'ihi mmụba nke otu ọrụ, mmeghachi omume na-abawanye, ya mere ọ dị mkpa ka e nwee obere ike iji mee mmeghachi omume ahụ. Nke a na-egosi na enwere ike iji PVA/NaAlg nke e ji plastik mee mee ihe na batrị n'ihi nnukwu mmeghachi omume ya.
N'ozuzu, a na-ekewa mmetụta okpomọkụ n'ụdị abụọ: mmetụta okpomọkụ dị ala na mmetụta okpomọkụ dị elu. Mmetụta nke obere okpomọkụ na-apụtakarị na mba ndị dị na oke latitude, dịka Greenland, Canada, na Russia. N'oge oyi, okpomọkụ ikuku dị n'èzí n'ebe ndị a dị n'okpuru ogo Celsius efu. Ogologo ndụ na arụmọrụ nke batrị lithium-ion nwere ike imetụta site na obere okpomọkụ, karịsịa ndị ejiri na ụgbọala eletriki ngwakọ, ụgbọala eletriki dị ọcha, na ụgbọala eletriki ngwakọ. Njem mbara igwe bụ gburugburu oyi ọzọ nke chọrọ batrị lithium-ion. Dịka ọmụmaatụ, okpomọkụ dị na Mars nwere ike ịdaba na -120 degrees Celsius, nke na-eweta nnukwu ihe mgbochi na ojiji nke batrị lithium-ion na mbara igwe. Obere okpomọkụ ọrụ nwere ike ibute mbelata na ọnụego nnyefe chaja na ọrụ mmeghachi omume kemịkalụ nke batrị lithium-ion, na-ebute mbelata na ọnụego mgbasa nke ion lithium n'ime electrode na ionic conductivity na electrolyte. Mmebi a na-ebute mbelata ikike na ike, yana mgbe ụfọdụ ọbụna mbelata arụmọrụ53.
Mmetụta okpomọkụ dị elu na-eme n'ọtụtụ ebe a na-eji ya eme ihe, gụnyere ma gburugburu ebe okpomọkụ dị elu ma nke dị ala, ebe mmetụta okpomọkụ dị ala na-abụkarị naanị na gburugburu ebe okpomọkụ dị ala. A na-ekpebi mmetụta okpomọkụ dị ala site na okpomọkụ gburugburu ebe obibi, ebe mmetụta okpomọkụ dị elu na-abụkarị nke ziri ezi n'ihi okpomọkụ dị elu dị n'ime batrị lithium-ion n'oge ọrụ.
Batrị Lithium-ion na-emepụta okpomọkụ n'okpuru ọnọdụ ọkụ dị elu (gụnyere chajị ngwa ngwa na mwepụ ngwa ngwa), nke na-eme ka okpomọkụ dị n'ime dịkwuo elu. Ikpughe na okpomọkụ dị elu nwekwara ike ibute mmebi arụmọrụ batrị, gụnyere mfu ikike na ike. Dịka ọ na-adịkarị, mfu nke lithium na mgbake nke ihe ndị na-arụ ọrụ na okpomọkụ dị elu na-eduga na mfu ikike, mfu ike na-abụkwa n'ihi mmụba nke iguzogide ime. Ọ bụrụ na okpomọkụ ahụ apụọ n'aka njikwa, mfu okpomọkụ na-apụta, nke nwere ike ibute ọkụ ọkụ na-enweghị ihe mberede ma ọ bụ ọbụna mgbawa.
Ngụkọta QSAR bụ usoro nhazi mgbakọ na mwepụ nke eji achọpụta mmekọrịta dị n'etiti ọrụ ihe ndị dị ndụ na ihe ndị mejupụtara ya. E mebere molekul niile nke e mere ka ha dị mma ma gbakọọ ụfọdụ ihe ndị dị ndụ QSAR na ọkwa PM6. Tebụl 3 depụtara ụfọdụ nkọwa QSAR agbakọrọ. Ihe atụ nke nkọwa ndị dị otú ahụ bụ chajị, TDM, ike zuru oke (E), ike ionization (IP), Log P, na polarizability (lee Tebụl 1 maka usoro iji chọpụta IP na Log P).
Nsonaazụ ngụkọ ahụ gosiri na mkpokọta ụgwọ nke ihe owuwu niile a mụrụ bụ efu ebe ọ bụ na ha dị n'ala. Maka ohere mmekọrịta mbụ, TDM nke glycerol bụ 2.788 Debye na 6.840 Debye maka 3PVA-(C10) 2Na Alg, ebe a mụbara uru TDM ruo 17.990 Debye, 8.848 Debye, 5.874 Debye, 7.568 Debye na 12.779 Debye mgbe 3PVA-(C10) 2Na Alg na nkeji 1, 2, 3, 4 na 5 nke glycerol mekọrịtara, n'otu n'otu. Ka uru TDM dị elu, otú ahụ ka mmeghachi omume ya na gburugburu ebe obibi dị elu.
A gbakọọkwara ike zuru oke (E), a chọpụtakwara na uru E nke glycerol na 3PVA-(C10)2 NaAlg bụ -141.833 eV na -200092.503 eV. Ka ọ dị ugbu a, usoro ndị na-anọchite anya 3PVA-(C10)2 NaAlg na-emekọrịta ihe na nkeji glycerol 1, 2, 3, 4 na 5; E na-aghọ -996.837, -1108.440, -1238.740, -1372.075 na -1548.031 eV, n'otu n'otu. Ịba ụba ọdịnaya glycerol na-eduga na mbelata na ike zuru oke ma si otú a na-abawanye na mmeghachi omume. Dabere na ngụkọta ike zuru oke, e kwubiri na molekul nlereanya, nke bụ 3PVA-2Na Alg-5 Gly, na-emeghachi omume karịa molekul nlereanya ndị ọzọ. Ihe a metụtara nhazi ha. 3PVA-(C10)2NaAlg nwere naanị otu abụọ -COONa, ebe usoro ndị ọzọ nwere otu abụọ -COONa mana ha nwere ọtụtụ otu OH, nke pụtara na mmeghachi omume ha na gburugburu ebe obibi na-abawanye.
Tinyere nke a, a tụlere ike ionization (IE) nke ihe owuwu niile n'ọmụmụ ihe a. Ike ionization bụ paramita dị mkpa maka ịtụ mmeghachi omume nke ihe nlereanya a mụrụ. A na-akpọ ike achọrọ iji bufee elektrọn site n'otu isi ihe nke molekul gaa na njedebe. Ọ na-anọchite anya ogo ionization (ya bụ, mmeghachi omume) nke molekul. Ka ike ionization dị elu, otú ahụ ka mmeghachi omume ahụ dị ala. Nsonaazụ IE nke 3PVA-(C10)2NaAlg na-emekọrịta ihe na nkeji glycerol 1, 2, 3, 4 na 5 bụ -9.256, -9.393, -9.393, -9.248 na -9.323 eV, n'otu n'otu, ebe IE nke glycerol na 3PVA-(C10)2NaAlg bụ -5.157 na -9.341 eV, n'otu n'otu. Ebe ọ bụ na mgbakwunye nke glycerol mere ka uru IP belata, mmeghachi omume molekul mụbara, nke na-eme ka ojiji nke molekul PVA/NaAlg/glycerol dị mma na ngwaọrụ electrochemical.
Nkọwa nke ise dị na Tebụl 3 bụ Log P, nke bụ logarithm nke oke nkewa ma ejiri ya kọwaa ma nhazi a na-amụ ọ bụ hydrophilic ma ọ bụ hydrophobic. Uru Log P na-adịghị mma na-egosi molekul hydrophilic, nke pụtara na ọ na-agbaze ngwa ngwa na mmiri ma na-agbaze nke ọma na ihe mgbaze organic. Uru dị mma na-egosi usoro dị iche.
Dabere na nsonaazụ enwetara, enwere ike ikwubi na ihe owuwu niile bụ hydrophilic, ebe ọ bụ na uru Log P ha (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) bụ -3.537, -5.261, -6.342, -7.423 na -8.504, n'otu n'otu, ebe uru Log P nke glycerol bụ naanị -1.081 na 3PVA-(C10)2Na Alg bụ naanị -3.100. Nke a pụtara na njirimara nke ihe owuwu a na-amụ ga-agbanwe ka etinyere molekul mmiri n'ime nhazi ya.
N'ikpeazụ, a na-agbakọkwa polarizability nke ihe owuwu niile na ọkwa PM6 site na iji usoro semi-empirical. A chọpụtara na mbụ na polarizability nke ọtụtụ ihe na-adabere na ihe dị iche iche. Ihe kachasị mkpa bụ olu nke ihe owuwu a na-amụ. Maka ihe owuwu niile metụtara ụdị mmekọrịta mbụ dị n'etiti 3PVA na 2NaAlg (mmekọrịta ahụ na-eme site na nọmba carbon atọm 10), polarizability na-aka mma site na mgbakwunye nke glycerol. Polarizability na-abawanye site na 29.690 Å ruo 35.076, 40.665, 45.177, 50.239 na 54.638 Å n'ihi mmekọrịta ya na nkeji glycerol 1, 2, 3, 4 na 5. Ya mere, achọpụtara na molekul nlereanya nwere ike polarisability kachasị elu bụ 3PVA-(C10)2NaAlg−5Gly, ebe molekul nlereanya nwere ike polarisability kacha ala bụ 3PVA-(C10)2NaAlg, nke bụ 29.690 Å.
Nnyocha nke nkọwa QSAR gosiri na nhazi nke na-anọchite anya 3PVA-(C10)2NaAlg − 5Gly bụ nke kachasị emeghachi omume maka mmekọrịta mbụ akwadoro.
Maka ụdị mmekọrịta nke abụọ dị n'etiti ihe eji emegharị PVA na ihe eji emechi NaAlg, nsonaazụ ya na-egosi na ihe eji ahazi ha yiri nke a tụrụ aro na ngalaba gara aga maka mmekọrịta mbụ. Ihe owuwu niile enweghị chajị eletrọniki, nke pụtara na ha niile nọ n'ọnọdụ ala.
Dịka egosiri na Tebụl 4, ụkpụrụ TDM (agbakọrọ na ọkwa PM6) nke Term 1 Na Alg − 3PVA-Mid 1 Na Alg mụbara site na 11.581 Debye ruo 15.756, 19.720, 21.756, 22.732, 15.507, na 15.756 mgbe Term 1 Na Alg − 3PVA-Mid 1 Na Alg meghachiri omume na nkeji 1, 2, 3, 4, 5, na 6 nke glycerol. Agbanyeghị, ike zuru oke na-ebelata ka ọnụọgụgụ nke glycerol na-abawanye, mgbe Term 1 Na Alg − 3PVA- Mid 1 Na Alg na-emekọrịta ihe na ọnụọgụgụ nke glycerol (1 ruo 6), ike zuru oke bụ − 996.985, − 1129.013, − 1267.211, − 1321.775, − 1418.964, na − 1637.432 eV, n'otu n'otu.
Maka ihe gbasara mmekọrịta nke abụọ, a na-agbakọkwa IP, Log P na polarizability na ọkwa PM6 nke ozizi. Ya mere, ha tụlere nkọwa atọ kachasị ike nke mmeghachi omume molekul. Maka ihe owuwu ndị na-anọchite anya Ọgwụgwụ 1 Na Alg-3PVA-Mid 1 Na Alg na-emekọrịta ihe na nkeji glycerol 1, 2, 3, 4, 5 na 6, IP na-abawanye site na −9.385 eV ruo −8.946, −8.848, −8.430, −9.537, −7.997 na −8.900 eV. Agbanyeghị, uru Log P agbakọrọ dị ala n'ihi plasticization nke Ọgwụgwụ 1 Na Alg-3PVA-Mid 1 Na Alg na glycerol. Ka ọdịnaya glycerol na-abawanye site na 1 ruo 6, uru ya na-aghọ -5.334, -6.415, -7.496, -9.096, -9.861 na -10.53 kama -3.643. N'ikpeazụ, data polarizability gosiri na ịbawanye ọdịnaya glycerol butere mmụba nke polarizability nke Term 1 Na Alg-3PVA- Mid 1 Na Alg. Polarizability nke molekul nlereanya Term 1 Na Alg-3PVA- Mid 1 Na Alg mụbara site na 31.703 Å ruo 63.198 Å mgbe mmekọrịta ya na nkeji glycerol 6 gasịrị. Ọ dị mkpa ịmara na ịbawanye ọnụọgụ nke nkeji glycerol na ohere mmekọrịta nke abụọ bụ iji gosi na n'agbanyeghị ọnụọgụgụ dị ukwuu nke atọm na nhazi dị mgbagwoju anya, arụmọrụ ka na-aka mma ka mmụba nke ọdịnaya glycerol. Ya mere, a pụrụ ikwu na ụdị PVA/Na Alg/glycerin dịnụ nwere ike dochie batrị lithium-ion nke nwere akụkụ ụfọdụ, mana ọ dị mkpa ka e mee nnyocha na mmepe karịa.
Ịkọwapụta ikike njikọ nke elu na adsorbate na ịtụle mmekọrịta pụrụ iche dị n'etiti sistemụ chọrọ ihe ọmụma banyere ụdị njikọ dị n'etiti atọm abụọ ọ bụla, mgbagwoju anya nke mmekọrịta intermolecular na intramolecular, na nkesa njupụta elektrọn nke elu na adsorbent. Njupụta elektrọn na ebe dị mkpa nke njikọ (BCP) n'etiti atọm na-emekọ ihe dị oke mkpa maka ịtụle ike njikọ na nyocha QTAIM. Ka njupụta chajị elektrọn dị elu, otú ahụ ka mmekọrịta covalent na-esikwu ike, na n'ozuzu, njupụta elektrọn dị elu na isi ihe ndị a dị mkpa. Ọzọkwa, ọ bụrụ na njupụta ike elektrọn niile (H(r)) na njupụta chajị Laplace (∇2ρ(r)) erughị 0, nke a na-egosi ọnụnọ nke mmekọrịta covalent (n'ozuzu). N'aka nke ọzọ, mgbe ∇2ρ(r) na H(r) karịrị 0.54, ọ na-egosi ọnụnọ nke mmekọrịta na-abụghị covalent (mkpuchi mechiri emechi) dịka njikọ hydrogen adịghị ike, ike van der Waals na mmekọrịta electrostatic. Nnyocha QTAIM gosiri ụdị mmekọrịta na-abụghị covalent n'ime usoro ọmụmụ a mụrụ dịka egosiri na eserese 7 na 8. Dabere na nyocha ahụ, molekul nlereanya na-anọchite anya 3PVA − 2Na Alg na Term 1 Na Alg − 3PVA –Mid 1 Na Alg gosipụtara nkwụsi ike dị elu karịa molekul ndị na-emekọ ihe na nkeji glycine dị iche iche. Nke a bụ n'ihi na ọtụtụ mmekọrịta na-abụghị covalent nke dịkarịsịrị na nhazi alginate dịka mmekọrịta electrostatic na njikọ hydrogen na-enye alginate ohere ime ka ihe ndị mejupụtara ya kwụsie ike. Ọzọkwa, nsonaazụ anyị na-egosi mkpa mmekọrịta na-abụghị covalent dị n'etiti 3PVA − 2Na Alg na Term 1 Na Alg − 3PVA –Mid 1 Na Alg ụdị molekul na glycine, na-egosi na glycine na-arụ ọrụ dị mkpa n'ịgbanwe gburugburu eletrọnịkị zuru oke nke ihe mejupụtara ya.
Nyocha QTAIM nke ụdị molekul 3PVA − 2NaAlg na-emekọrịta ihe na (a) 0 Gly, (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, na (f) 5Gly.