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Sodium resource tam tak avang hian sodium-ion battery (NIB) te hian electrochemical energy dahkhawmna atana solution dang beisei awm tak a ni. Tunah hian NIB technology hmasawnna daltu ber chu electrode materials reversibly store/release thei tur sodium ion rei tak a awm loh vang a ni. Chuvangin, he zirchianna hian a tum ber chu NIB electrode material anga polyvinyl alcohol (PVA) leh sodium alginate (NaAlg) blend-a glycerol dah belh hian nghawng a neih dan theoretically zirchian a ni. He zirchianna hian PVA, sodium alginate, leh glycerol blend hmanga polymer electrolyte siam chhuah electronic, thermal, leh quantitative structure-activity relationship (QSAR) descriptor te a ngaihtuah a ni. Heng property te hi semi-empirical method leh density functional theory (DFT) hmanga zirchian a ni. Structural analysis-ah hian PVA/alginate leh glycerol inzawmna chipchiar tak a hmuhchhuah avangin band gap energy (Eg) chu an zirchiang a ni. Results atanga a lan dan chuan glycerol dah belh hian Eg value chu 0.2814 eV ah a tlahniam a ni. Molecular electrostatic potential surface (MESP) hian electrolyte system pumpuiah electron tamna leh electron tlachhamna hmun leh molecular charge hrang hrangte insem darh dan a tarlang a ni. Thermal parameter zirchian zingah hian enthalpy (H), entropy (ΔS), heat capacity (Cp), Gibbs free energy (G) leh heat of formation te a tel a ni. Tin, he zirchiannaah hian quantitative structure-activity relationship (QSAR) descriptor engemawzat, total dipole moment (TDM), total energy (E), ionization potential (IP), Log P leh polarizability te chu zirchian a ni bawk. Results atanga a lan dan chuan temperature leh glycerol content a san chuan H, ΔS, Cp, G leh TDM te chu a sang chho zel a ni. Hetihlai hian heat of formation, IP leh E te a tlahniam a, hei hian reactivity leh polarizability a ti tha hle. Chu bakah, glycerol dah belh a nih avangin cell voltage chu 2.488 V-ah a pung a, PVA/Na Alg glycerol-based electrolyte man tlawm zawka DFT leh PM6 chhut dan chuan lithium-ion battery te chu an multifunctionality avang hian a then an thlak thei tih a tarlang a, mahse hmasawnna leh zirchianna dang neih belh a ngai a ni.
Lithium-ion battery (LIB) hi hman lar tak ni mah se, a hmanna hian a cycle dam rei loh vang te, a man a to vang te, leh himna chungchangah harsatna tam tak a tawk a ni. Sodium-ion battery (SIB) te hi LIBs ai chuan hmanraw tangkai tak a ni thei a, a chhan chu a awm theihna hmun zau tak, man tlawm zawk leh sodium element toxicity a nih loh vang a ni. Sodium-ion battery (SIB) te hi electrochemical device hrang hrangte tana energy dahkhawmna system pawimawh tak a ni chho zel a ni1. Sodium-ion battery hian ion transport awlsam zawk leh electrical current siam chhuah nan electrolyte an rinchhan nasa hle2,3. Liquid electrolyte hi metal salt leh organic solvent atanga siam a ni ber. Practical application-ah chuan liquid electrolyte-te himna uluk taka ngaihtuah a ngai a, a bik takin battery-in thermal emaw electrical stress a neih chuan4.
Sodium-ion battery (SIB) te hi tuifinriata reserve tam tak, non-toxicity, leh material man tlawm avangin nakin lawkah lithium-ion battery thlaktu tur a nih beisei a ni. Nanomaterials siam chhuahna hian data dahkhawmna, electronic, leh optical devices te chu a ti chak hle a ni. Literature tam tak chuan sodium-ion battery-a nanostructure hrang hrang (eg, metal oxides, graphene, nanotubes, leh fullerenes) hman dan an tarlang a. Research-ah chuan sodium-ion battery atana anode material siam chhuah, polymer te pawh a tel a, hei hi a versatility leh environment friendliness vang a ni. Rechargeable polymer battery lama research ngaihvenna a pung dawn tih rinhlelh rual a ni lo. Novel polymer electrode materials, structure leh property danglam tak nei te hian boruak tichhe lo energy storage technology te tan kawng a hawnsak mai thei. Sodium-ion battery-a hman tur polymer electrode material hrang hrang zawn chhuah ni mah se, he field hi a hmasa berah a la awm a ni. Sodium-ion battery tan chuan structural configuration hrang hrang nei polymer material tam zawk zawn chhuah a ngai a ni. Tuna polymer electrode material-a sodium ion dahkhawm dan kan hriat dan atang chuan conjugated system-a carbonyl group, free radical leh heteroatom te hi sodium ion nena inzawmna atana active site angin an thawk thei tih hi hypothesis siam theih a ni. Chuvangin, heng active sites density sang tak nei polymer thar siam chhuah a pawimawh hle. Gel polymer electrolyte (GPE) hi technology dang a ni a, battery rintlakna, ion conductivity, leakage awm lohna, flexibility sang tak, leh performance tha tak a tichak a ni12.
Polymer matrices-ah hian PVA leh polyethylene oxide (PEO)13 ang chi thil te a tel a ni. Gel permeable polymer (GPE) hian polymer matrix chhunga liquid electrolyte chu a tikhawlo a, hei hian sumdawnna atana hman tur separator nena khaikhin chuan leakage hlauhawmna a ti tlem a ni14. PVA hi thil siam chhuah, biodegradable polymer a ni. Permitivity sang tak a nei a, a man tlawm a, non-toxic a ni. He material hi film siam thei, chemical stability leh adhesion neia hriat lar a ni. Functional (OH) group a nei bawk a, cross-linking potential density sang tak a nei bawk15,16,17. Matrix crystallinity tihhniam nan leh chain flexibility tihpun nan PVA-based polymer electrolyte te conductivity tihchangtlun nan polymer blending, plasticizer addition, composite addition leh in situ polymerization technique te hman a ni tawh a ni18,19,
Blending hi industrial application atana polymeric material siamna atana hmanraw pawimawh tak a ni. Polymer blend hi hetiang hian hman a ni fo thin: (1) industrial application-a natural polymer-te processing property tihchangtlun nan; (2) biodegradable material-te chemical, physical, leh mechanical property tihchangtlun; leh (3) ei tur siamna industry-a thil thar mamawhna danglam chak tak nena inmil. Copolymerization ang lo takin polymer blending hi man tlawm tak a ni a, duhthusam property neih theih nan chemical process complex tak tak hmang lovin physical process awlsam tak a hmang a ni Homopolymer siam tur chuan polymer hrang hrangte chu dipole-dipole force, hydrogen bonds emaw charge-transfer complex emaw hmangin an inzawm thei a ni22,23. Natural leh synthetic polymer atanga siam blend te hian biocompatibility tha tak leh mechanical property tha tak tak te chu a thlunzawm thei a, production cost tlem berah material tha zawk a siam thei a ni24,25. Chuvangin, synthetic leh natural polymer te blending hmanga biorelevant polymeric material siam duhna nasa tak a awm a ni. PVA hi sodium alginate (NaAlg), cellulose, chitosan leh starch26 te nen a inzawm theih a ni.
Sodium alginate hi natural polymer leh anionic polysaccharide a ni a, marine brown algae atanga lakchhuah a ni. Sodium alginate hi β-(1-4)-linked D-mannuronic acid (M) leh α-(1-4)-linked L-guluronic acid (G) te a ni a, homopolymeric form (poly-M leh poly-G) leh heteropolymeric block (MG emaw GM)-a buatsaih a ni M leh G blocks content leh relative ratio hian alginate chemical leh physical property ah nghawng lian tak a nei a ni28,29. Sodium alginate hi a biodegradability, biocompatibility, a man tlawm, film siamna tha tak, leh non-toxicity a nih avangin hman a ni nasa hle a, zirchian a ni bawk. Mahse, alginate chain-a free hydroxyl (OH) leh carboxylate (COO) group tam tak awm hian alginate hi hydrophilic nasa takin a siam a ni. Mahse, alginate hian a brittleness leh rigidity avang hian mechanical property tha lo tak a nei a ni. Chuvangin, alginate hi synthetic material dang nen inzawmkhawmin tui sensitivity leh mechanical property tihchangtlun theih a ni30,31.
Electrode material thar design hmain DFT calculation hmangin material thar siam theih dan tur an zirchiang fo thin. Chu bakah, scientist-te chuan molecular modeling hmangin experimental result an nemnghet leh sawi lawk a, hun an humhim a, chemical bawlhhlawh tihtlem nan leh inzawmna awm dan tur an sawi lawk bawk32. Molecular modeling hi science branch chak tak leh pawimawh tak a lo ni ta a, chu chu thil tam takah a ni a, chung zingah chuan materials science, nanomaterials, computational chemistry, leh damdawi hmuhchhuah te pawh a tel a ni33, Modeling program hmang hian scientist-te chuan molecular data direct-in an la thei a, chung zingah chuan energy (heat of formation, ionization potential, activation energy, etc.) leh geometry (bond angle, bond sei zawng, leh torsion angle) te pawh a tel a ni Chu bakah, electronic property (charge, HOMO leh LUMO band gap energy, electron affinity), spectral property (FTIR spectra ang chi characteristic vibrational modes leh intensities), leh bulk property (volume, diffusion, viscosity, modulus, etc.)36 te chu chhut theih a ni bawk.
LiNiPO4 hian energy density sang tak (working voltage 5.1 V vel) a neih avangin lithium-ion battery positive electrode materials nena inelnaah hlawkna awm thei a lantir a ni. High-voltage region-a LiNiPO4 thatna hi a taka hmang tangkai tur chuan working voltage tihhniam a ngai a, a chhan chu tuna high-voltage electrolyte siam mek hi 4.8 V hnuai lam voltage-ah chauh a stable deuh thei a ni.Zhang et al. LiNiPO4 Ni site-a 3d, 4d, leh 5d transition metal zawng zawng doping an zirchiang a, electrochemical performance tha tak nei doping pattern an thlang a, LiNiPO4 working voltage chu a electrochemical performance relative stability vawng reng chungin an siamrem bawk. Working voltage an hmuh hniam ber chu Ti, Nb, leh Ta-doped LiNiPO4 te tan 4.21, 3.76, leh 3.5037 a ni.
Chuvangin, he zirchianna hian a tum ber chu rechargeable ion-ion battery-a a hmanna tur quantum mechanical calculation hmanga PVA/NaAlg system electronic property, QSAR descriptors leh thermal property-a plasticizer anga glycerol-in nghawng a neih dan theoretically zirchian a ni. PVA/NaAlg model leh glycerol inkara molecular interaction chu Bader-a quantum atomic theory of molecules (QTAIM) hmangin an zirchiang a.
PVA leh NaAlg leh a hnua glycerol nena inzawmna entirtu molecule model chu DFT hmangin optimized a ni. Model hi Gaussian 0938 software hmanga chhut a ni a, Spectroscopy Department, National Research Center, Cairo, Egypt-ah a awm a ni. Model te hi DFT hmangin B3LYP/6-311G(d, p) level39,40,41,42 ah optimized an ni. Model zirchian tawhte inzawmna dik tak finfiah nan theory level inangah frequency study an neihte chuan optimized geometry stability a lantir a ni. Evaluation frequency zawng zawng zingah negative frequency awm lohna hian potential energy surface-a positive minima dik takah inferred structure chu a tarlang a ni. Physical parameters TDM, HOMO/LUMO band gap energy leh MESP te chu theory quantum mechanical level inangah chhut a ni. Chu bakah, thermal parameter thenkhat, final heat of formation, free energy, entropy, enthalpy leh heat capacity te chu Table 1-a formula pek hmangin chhut a ni a, zirchian tawh model-te chu quantum theory of atoms in molecules (QTAIM) analysis hmangin an zirchiang a, chu chu zirchian tawh structure-te leihnuaiah inzawmna thlengte hriat theih nan an hmang a ni. Heng chhut dante hi Gaussian 09 software code-a “output=wfn” command hmanga tih a ni a, chumi hnuah Avogadro software code43 hmanga hmuh theih a ni.
Chutah chuan E chu internal energy a ni a, P chu pressure a ni a, V chu volume a ni a, Q chu system leh a chhehvel inkara heat exchange a ni a, T chu temperature a ni a, ΔH chu enthalpy change a ni a, ΔG chu free energy change a ni a, ΔS chu entropy change a ni a, a leh b chu vibrational parameter a ni a, q chu atomic charge a ni a, C chu atomic electron density a ni44, A tawp berah chuan structure inang chiah chiah chu optimize a ni a, PM6 level-ah QSAR parameters te chu Cairo, Egypt-a National Research Center-a Spectroscopy Department-a SCIGRESS software code46 hmangin chhut a ni.
Kan hnathawh hmasa47-ah khan PVA unit pathum leh NaAlg unit pahnih inzawmna sawifiahtu model awm thei ber kan evaluate a, glycerol chu plasticizer angin a thawk a ni. A chunga kan sawi tawh ang khan PVA leh NaAlg te inzawmna hi thil awm thei pahnih a awm a. Model pahnih, 3PVA-2Na Alg (carbon number 10 atanga chhut) leh Term 1Na Alg-3PVA-Mid 1Na Alg tia vuah te hian structure dang ngaihtuah tawhte nena khaikhin chuan energy gap value48 an nei tlem ber a ni. Chuvangin, Gly addition hian PVA/Na Alg blend polymer model awm thei ber a nghawng dan chu a hnuhnung zawk structure pahnih hmangin an zirchiang a: 3PVA-(C10)2Na Alg (a awlsam zawk nan 3PVA-2Na Alg tia sawi) leh Term 1 Na Alg − 3PVA-Mid 1 Na Alg. Literature atanga a lan dan chuan PVA, NaAlg leh glycerol te hian hydroxyl functional group inkara hydrogen bonds chak lo chauh an siam thei a ni. PVA trimer leh NaAlg leh glycerol dimer pahnih hian OH group engemaw zat an neih avangin OH group pakhat hmangin contact hi a thleng thei a ni. Figure 1-ah hian model glycerol molecule leh model molecule 3PVA-2Na Alg inzawmna tarlan a ni a, Figure 2-ah hian model molecule Term 1Na Alg-3PVA-Mid 1Na Alg leh glycerol concentration hrang hrangte inzawmna model siam a ni bawk.
Optimized structures: (a) Gly leh 3PVA − 2Na Alg te hian (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, leh (f) 5 Gly te nen an inzawm a.
(a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, leh (f) 6 Gly te nena inzawmna nei Term 1Na Alg- 3PVA –Mid 1Na Alg-a structure tha ber.
Electron band gap energy hi electrode material eng pawh reactivity zir chiannaah ngaihtuah tur parameter pawimawh tak a ni. A chhan chu thil chu pawn lam atanga inthlak danglamna a awm huna electron awm dan a sawifiah vang a ni. Chuvangin, HOMO/LUMO-a electron band gap energies te chu structure zirchian zawng zawngah estimate a ngai a ni. Table 2-ah hian glycerol dah belh avanga 3PVA-(C10)2Na Alg leh Term 1Na Alg − 3PVA- Mid 1Na Alg te HOMO/LUMO energies inthlak danglamna tarlan a ni. ref47 sawi dan chuan 3PVA-(C10)2Na Alg Eg value chu 0.2908 eV a ni a, chutih laiin a pahnihna inzawmna (chu chu Term 1Na Alg − 3PVA- Mid 1Na Alg) awm theihna tur a lantir structure Eg value chu 0.5706 eV a ni.
Mahse, glycerol dah belh hian 3PVA-(C10)2Na Alg Eg value a tidanglam deuh tih hmuhchhuah a ni. 3PVA-(C10)2NaAlg hian glycerol unit 1, 2, 3, 4 leh 5 a inzawm chuan a Eg value chu 0.302, 0.299, 0.308, 0.289 leh 0.281 eV a lo ni ta a ni. Mahse, hriatna hlu tak a awm a, glycerol unit 3 kan dah hnuah Eg value chu 3PVA-(C10)2Na Alg aiin a tlem zawk a ni. 3PVA-(C10)2Na Alg leh glycerol unit panga inzawmna entir model hi inzawmna model awm thei ber a ni. Chumi awmzia chu glycerol unit a pun zel chuan inzawmna awm theihna pawh a sang chho zel tihna a ni.
Chutih laiin, inzawmna awm theihna chance pahnihna atan chuan 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 aiawhtu model molecule-te HOMO/LUMO energies te chu a ni Alg − 3PVA –Mid 1Na Alg- 4Gly, Term 1Na Alg − 3PVA –Mid 1Na Alg- 5Gly leh Term 1Na Alg − 3PVA –Mid 1Na Alg- 6Gly te chu 1.343, 1.34 7, 0.976, 0.607, 0.348 leh 0.496 a lo ni ta a ni eV, a hnuaia mi ang hian. Table 2-ah hian structure zawng zawng tana HOMO/LUMO band gap energies chhut chhuah te tarlan a ni. Chubakah, group hmasa ber interaction probabilities-te thiltih ang chiah kha hetah hian kan sawi nawn leh bawk.
Solid state physics-a band theory chuan electrode material pakhat band gap a tlahniam chuan a material electronic conductivity a sang chho zel tih a sawi. Doping hi sodium-ion cathode material-a band gap tihziaawmna atana hmanraw hman tlanglawn tak a ni. Jiang leh a thawhpuiten an sawi. β-NaMnO2 layered materials electronic conductivity tihchangtlun nan Cu doping a hmang a. DFT calculation hmangin doping hian material band gap chu 0.7 eV atanga 0.3 eV ah a tihhniam tih an hmuchhuak. Hei hian Cu doping hian β-NaMnO2 material electronic conductivity a ti tha tih a tilang a ni.
MESP tih hi molecular charge distribution leh positive charge pakhat inkara interaction energy tihna a ni. MESP hi chemical property leh reactivity hriatthiamna leh hrilhfiahna atana hmanraw tangkai takah ngaih a ni. MESP hmang hian polymeric materials inkara inzawmna awm dan hriatthiam theih a ni. MESP hian zirchian mek compound chhunga charge distribution a sawifiah a. Chu bakah, MESP hian zirchian mek material-a active site awmte chungchang thu a pe bawk32. Figure 3-ah hian 3PVA-(C10) 2Na Alg, 3PVA-(C10) 2Na Alg − 1Gly, 3PVA-(C10) 2Na Alg − 2Gly, 3PVA-(C10) 2Na Alg − 3Gly, 3PVA-(C10) 2Na Alg − 4Gly, leh 3PVA-(C10) 2Na Alg − 5Gly chu theory-a B3LYP/6-311G(d, p) level-ah an sawi lawk a ni.
MESP contours B3LYP/6-311 g(d, p) hmanga chhut (a) Gly leh 3PVA − 2Na Alg te chu (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, leh (f) 5 Gly te nena inzawm a ni.
Hetihlai hian Fig. 4-ah hian 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 leh Term 1Na Alg-3PVA – Mid 1Na Alg − 6Gly te a ni. MESP chhut chhuah chu contour behavior anga tarlan a ni. Contour line te hi rawng hrang hrang hmanga entir a ni. Color tin hian electronegativity value hrang hrang a entir a. A rawng sen hian electronegative emaw reactive site sang tak a kawk a ni. Chutih laiin, yellow color hian structure chhunga neutral site 49, 50, 51 te a entir a ni. MESP result atanga a lan dan chuan model zirchian tawhte chhehvela red color a san chuan 3PVA-(C10)2Na Alg reactivity a sang chho zel a ni. Hetihlai hian Term 1Na Alg-3PVA – Mid 1Na Alg model molecule MESP map-a red color intensity chu glycerol content hrang hrang nena inzawmna avang hian a tlahniam a ni. Structure ruahman chhehvela red color distribution inthlak danglamna hian reactivity a lantir a, intensity tihpun hian glycerol content tihpun avanga 3PVA-(C10)2Na Alg model molecule electronegativity a san thu a nemnghet thung.
B3LYP/6-311 g(d, p) chuan (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, leh (f) 6 Gly te nena inzawm 1Na Alg-3PVA-Mid 1Na Alg te MESP Term a chhut.
Structure ruahman zawng zawng hian an thermal parameters enthalpy, entropy, heat capacity, free energy leh heat of formation te chu 200 K atanga 500 K inkar temperature hrang hranga chhut a ni a, physical system te nungchang sawifiah tur chuan an electronic behavior zirchian bakah hian an inzawmna avanga temperature function anga an thermal behavior zir chian a ngai bawk a, chu chu equation hmanga chhut theih a ni given in Table 1. Heng thermal parameters te zirchianna hi chutiang physical system te chu temperature hrang hranga an responsiveness leh stability tilangtu pawimawh takah ngaih a ni.
PVA trimer enthalpy chungchang erawh chuan NaAlg dimer nen a inrem hmasa a, chutah chuan carbon atom #10-a inzawm OH group kaltlangin a inrem a, a tawpah chuan glycerol nen a inrem leh a ni. Enthalpy hi thermodynamic system-a energy awm zat tehna a ni. Enthalpy hi system pakhata heat zawng zawng nen a inang a, chu chu system chhunga energy plus a volume leh pressure product nen a inang a ni. Phên dangin sawi ila, enthalpy hian thil pakhata lumna leh hnathawh engzat nge a belh emaw, a chhuah emaw tih a tarlang52.
Figure 5-ah hian 3PVA-(C10)2Na Alg chu glycerol concentration hrang hrang nena an inrem laiin enthalpy inthlak danglamna kan hmu a. Abbreviation A0, A1, A2, A3, A4, leh A5 te hian model molecule 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, leh 3PVA-(C10)2Na Alg − 5Gly te a ni. Figure 5a atang hian temperature leh glycerol awm zat a san chuan enthalpy a sang chho zel tih a lang. 200 K-a 3PVA-(C10)2NaAlg − 5Gly (ie, A5) aiawhtu structure enthalpy chu 27.966 cal/mol a ni a, 200 K-a 3PVA- 2NaAlg aiawhtu structure enthalpy chu 13.490 cal/mol a ni thung. A tawp berah chuan enthalpy hi positive a nih avangin he reaction hi endothermic a ni.
Entropy hi closed thermodynamic system-a energy awm lo tehna anga sawi a ni a, system-a disorder tehna anga ngaih a ni fo bawk. Figure 5b-ah hian 3PVA-(C10)2NaAlg entropy inthlak danglam dan leh glycerol unit hrang hrang nena a inzawmna te tarlan a ni. Graph-ah hian temperature 200 K atanga 500 K-a a san chuan entropy chu linear-in a inthlak tih a lang a, Figure 5b-ah hian chiang takin 3PVA-(C10)2Na Alg model-a entropy chu 200 K-ah 200 cal/K/mol a ni tih a lang a, a chhan chu 3PVA-(C10)2Na Alg model hian lattice disorder a lantir tlem vang a ni. Temperature a san chuan 3PVA-(C10)2Na Alg model chu a disordered a, temperature sang chhoh ruala entropy tihpun dan a sawifiah bawk. Chubakah, 3PVA-C10 2Na Alg- 5 Gly structure hian entropy value sang ber a nei tih a chiang hle.
Chutiang bawka thiltih dan chu Figure 5c-ah pawh hmuh a ni a, chutah chuan temperature nena heat capacity inthlak danglamna a lang. Heat capacity chu thil pakhat temperature 1 °C47 a tihdanglamna atana heat mamawh zat a ni. Figure 5c-ah hian model molecule 3PVA-(C10)2NaAlg-a glycerol unit 1, 2, 3, 4, leh 5 nena inzawmna avanga heat capacity inthlak danglamna tarlan a ni. Figure-ah hian model 3PVA-(C10)2NaAlg-a heat capacity chu temperature nen linear-in a pung tih a lang. Temperature sang chhoh ruala heat capacity tihpun hmuhchhuah hi phonon thermal vibrations vang a ni. Chu bakah, glycerol awm zat tihpun hian model 3PVA-(C10)2NaAlg-a heat capacity a tisang tih finfiahna a awm bawk. Chubakah, structure atanga a lan dan chuan 3PVA-(C10)2NaAlg−5Gly hian structure dang nena khaikhin chuan heat capacity value a nei sang ber a ni.
Parameter dang free energy leh final heat of formation te chu zirchian structure te tan hian chhut a ni a, Figure 5d leh e-ah te hian tarlan a ni. Final heat of formation chu a siamtu element atanga thil thianghlim siam chhuah laia pressure awm reng hnuaia heat chhuak emaw, absorbed emaw a ni. Free energy hi energy nena inang property anga sawi theih a ni a, chu chu a hlutna chu thermodynamic state tina substance awm zat a innghat tihna a ni. 3PVA-(C10)2NaAlg−5Gly free energy leh heat of formation chu a hniam ber a, -1318.338 leh -1628.154 kcal/mol a ni. Chumi danglamna chu 3PVA-(C10)2NaAlg aiawhtu structure hian free energy leh heat of formation value -690.340 leh -830.673 kcal/mol a nei sang ber a, structure dang nena khaikhin chuan a sang ber a ni. Figure 5-a kan hmuh angin glycerol nena an inzawmna avang hian thermal property hrang hrang a danglam thin. Gibbs free energy hi negative a ni a, hei hian structure ruahman chu a stable tih a tilang a ni.
PM6 chuan 3PVA- (C10) 2Na Alg thianghlim (model A0), 3PVA- (C10) 2Na Alg − 1 Gly (model A1), 3PVA- (C10) 2Na Alg − 2 Gly (model A2), 3PVA- (C10) 2Na Alg − 3 Gly (model A3), 3PVA- (C10) 2Na Alg − 4 Gly (model A4), leh 3PVA- (C10) 2Na Alg − 5 Gly (model A5), chutah chuan (a) chu enthalpy, (b) entropy, (c) heat capacity, (d) free energy, leh (e) heat of formation a ni.
A lehlamah chuan PVA trimer leh dimeric NaAlg inkara inzawmna mode pahnihna chu PVA trimer structure-a terminal leh middle OH group-ah a thleng a ni. Group hmasa ang bawkin thermal parameters te chu theory level inang hmangin chhut a ni. Figure 6a-e-ah hian enthalpy, entropy, heat capacity, free energy leh a tawpah chuan heat of formation inthlak danglamna te tarlan a ni. Figure 6a-c-ah hian Term 1 NaAlg-3PVA-Mid 1 NaAlg hian glycerol unit 1, 2, 3, 4, 5 leh 6 nena an inzawmnaah hian enthalpy, entropy leh heat capacity te hian group hmasa ang bawkin an awm tih a tarlang. Chu bâkah, an value chu temperature a san chhoh zêl chuan a pung zauh zauh bawk. Chu bakah, Term 1 Na Alg − 3PVA-Mid 1 Na Alg model ruahmanah chuan glycerol awm zat a san chuan enthalpy, entropy leh heat capacity value te chu a sang chho zel a ni. Abbreviation B0, B1, B2, B3, B4, B5 leh B6 te hian a hnuaia structure hrang hrangte hi a entir a ni: Term 1 Na Alg − 3PVA- Mid 1 Na Alg, Term 1 Na Alg- 3PVA- Mid 1 Na Alg − 1 Gly, Term 1 Na Alg- 3PVA- Mid 1 Na Alg − 2gly, Term 1 Na Alg 3PVA- Mid 1 Na Alg − 3gly, Term 1 Na Alg- 3PVA- Mid 1 Na Alg − 4 Gly, Term 1 Na Alg- 3PVA- Mid 1 Na Alg − 5 Gly leh Term 1 Na Alg- 3PVA- Mid 1 Na Alg − 6 Gly. Fig. 6a–c-a kan hmuh angin glycerol unit 1 atanga 6-a a san chuan enthalpy, entropy leh heat capacity value a sang chho zel tih a chiang hle.
PM6 chuan Term 1 Na Alg- 3PVA- Mid 1 Na Alg thianghlim (model B0), Term 1 Na Alg- 3PVA- Mid 1 Na Alg – 1 Gly (model B1), Term 1 Na Alg- 3PVA- Mid 1 Na Alg – 2 Gly (model B2), Term 1 Na Alg- 3PVA- Mid 1 Na Alg – 3 Gly (model B3), Term 1 Na Alg- 3PVA- Mid 1 Na Alg – 4 Gly (model B4), Term 1 Na Alg- 3PVA- Mid 1 Na Alg – 5 Gly (model B5), leh Term 1 Na Alg- 3PVA- Mid 1 Na Alg – 6 Gly (model B6), (a) enthalpy, (b) entropy, (c) heat te pawh a tel capacity, (d) free energy, leh (e) heat of formation te hi a ni.
Tin, Term 1 Na Alg- 3PVA- Mid 1 Na Alg- 6 Gly aiawhtu structure hian structure dang nena khaikhin chuan enthalpy, entropy leh heat capacity value sang ber a nei bawk. Chung zingah chuan an value chu Term 1 Na Alg − 3PVA- Mid 1 Na Alg-ah 16.703 cal/mol, 257.990 cal/mol/K leh 131.323 kcal/mol aṭangin 33.223 cal/mol, 420.038 cal/mol/K leh Term 1 Na-ah 275.923 kcal/mol-ah a pung a ni Alg − 3PVA- Mid 1 Na Alg − 6 Gly a ni.
Mahse, Figure 6d leh e-ah hian free energy leh final heat of formation (HF) temperature innghahna a ni. HF tih hi natural leh standard condition hnuaia thil pakhat mole khat a element atanga siam a nih chuan enthalpy inthlak danglamna tihna a ni thei. Figure atang hian a chiang hle a, free energy leh final heat of formation of all the studyed structures hian temperature-ah linear dependence a lantir a, chu chu temperature sang chho zel nen zawi zawiin leh linear takin an pung tihna a ni. Chu bakah, he figure hian Term 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly aiawhtu structure hian free energy hniam ber leh HF hniam ber a nei tih a nemnghet bawk. Parameter pahnih hi -758.337 atanga -899.741 K cal/mol ah a tlahniam a, term 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly ah -1,476.591 ah a tlahniam a, -1,828.523 K cal/mol ah a tlahniam bawk. Glycerol unit a san chuan HF a tlahniam tih result atang hian a chiang hle. Chumi awmzia chu functional groups an pun avangin reactivity pawh a pung a, chuvangin reaction kalpui tur chuan energy tlem zawk a mamawh tihna a ni. Hei hian plasticized PVA/NaAlg hi a reactivity sang avangin battery-ah hman theih a nih thu a nemnghet a ni.
A tlangpuiin temperature effect hi chi hnih ah then a ni a, chungte chu low-temperature effects leh high-temperature effects te an ni. Khua lum hniam vanga nghawng hi latitude sang taka awm ram, Greenland, Canada leh Russia-ah te hriat a ni ber. Thlasik lai chuan heng hmuna pawn lam boruak lumna hi zero degree Celsius hnuai lam a ni. Lithium-ion battery dam chhung leh hnathawh dan hi temperature hniam vangin a nghawng thei a, a bik takin plug-in hybrid electric lirthei, pure electric lirthei, leh hybrid electric lirtheia hman thinte hi a nghawng thei a ni. Space travel hi boruak lum dang a ni a, lithium-ion battery mamawh a ni. Entirnan, Mars-a boruak lum hi -120 degree Celsius-ah a tlahniam thei a, hei hian spacecraft-a lithium-ion battery hmanna kawngah harsatna lian tak a siam a ni. Operating temperature hniam chuan lithium-ion battery charge transfer rate leh chemical reaction activity a tihhniam thei a, chu chuan electrode chhunga lithium ion diffusion rate leh electrolyte chhunga ionic conductivity a tihhniam phah thei a ni. Hetianga tihchhiatna hian energy capacity leh power a tihhniam a, a chang chuan performance pawh a tlahniam bawk53.
Temperature sang effect hi application environment hrang hrangah a thleng a, temperature sang leh hniam hmunah te a thleng a, low temperature effect hi temperature hniam application environment-ah a innghat ber thung. Temperature hniam effect hi ambient temperature atanga teh a ni ber a, high temperature effect erawh chu a tlangpuiin lithium-ion battery chhunga temperature sang lutuk vang a ni tlangpui.
Lithium-ion battery hian current sang tak (fast charging leh fast discharging te pawh tel) hnuaiah lumna a siam a, hei hian a chhung boruak a tisang hle. Temperature sang tak a awm hian battery performance a tichhe thei bawk a, capacity leh power a hloh thei bawk. A tlangpuiin lithium hloh leh active materials te chu temperature sang taka an lo chhuah leh hian capacity hloh a thlen a, power hloh hi internal resistance a san vang a ni. Temperature a control theih loh chuan thermal runaway a awm a, chu chuan a then phei chuan a takin a kang thei a, a puak thei bawk.
QSAR calculations hi computational emaw mathematical modeling method hmanga compound biological activity leh structural property inzawmna hriat theihna atana hman a ni. Designed molecule zawng zawng chu optimized vek a ni a, QSAR property thenkhat chu PM6 level-ah chhut a ni. Table 3-ah hian QSAR descriptor chhut chhuah thenkhat tarlan a ni. Chutiang descriptor entirnan charge, TDM, total energy (E), ionization potential (IP), Log P, leh polarizability te hi a ni (IP leh Log P hriat theihna tur formula atan Table 1 en rawh).
Calculation result atanga a lan dan chuan structure zirchian zawng zawngte chu ground state-a an awm avangin total charge chu zero a ni. Interaction probability hmasa ber atan chuan 3PVA-(C10) 2Na Alg tan glycerol TDM chu 2.788 Debye leh 6.840 Debye a ni a, TDM value chu 17.990 Debye, 8.848 Debye, 5.874 Debye, 7.568 Debye leh 12.779 Debye when 3PVA-(C10) 2Na Alg hian glycerol unit 1, 2, 3, 4 leh 5 te nen an inzawm a. TDM value a san chuan environment nena a reactivity a sang zawk thin.
Energy zawng zawng (E) pawh chhut a ni a, glycerol leh 3PVA-(C10)2 NaAlg te E value chu -141.833 eV leh -200092.503 eV a ni tih hmuhchhuah a ni. Hetihlai hian 3PVA-(C10)2 NaAlg aiawhtu structure te hian glycerol unit 1, 2, 3, 4 leh 5 te nen an inzawm a; E chu -996.837, -1108.440, -1238.740, -1372.075 leh -1548.031 eV a lo ni ta a ni. Glycerol awm zat tihpun hian total energy a tlahniam a, chu chuan reactivity a tipung a ni. Total energy calculation atanga chhut chuan model molecule, 3PVA-2Na Alg-5 Gly chu model molecule dangte aiin a reactive zawk tih hmuhchhuah a ni. He thil thleng hi an insiam dan nen a inzawm tlat a ni. 3PVA-(C10)2NaAlg hian -COONa group pahnih chauh a nei a, structure dangte erawh chuan -COONa group pahnih nei mahse OH group engemaw zat an keng tel a, hei hian environment lam hawia an reactivity a tisang tihna a ni.
Chu bakah, he zirchiannaah hian structure zawng zawng ionization energies (IE) te pawh ngaihtuah a ni bawk. Ionization energy hi model zirchian tawh reactivity tehna atana parameter pawimawh tak a ni. Molecules point khat atanga infinity thlenga electron a kal theihna tura energy mamawh chu ionization energy an ti a. Molecules ionization (chu chu reactivity) degree a entir a ni. Ionization energy a san chuan reactivity a hniam zawk. 3PVA-(C10)2NaAlg 1, 2, 3, 4 leh 5 glycerol unit nena inzawm IE result chu -9.256, -9.393, -9.393, -9.248 leh -9.323 eV a ni a, glycerol leh 3PVA-(C10)2NaAlg IE chu -5.157 a ni thung leh -9.341 eV a ni. Glycerol dah belh a nih avangin IP value a tlahniam avangin molecular reactivity a sang a, hei hian PVA/NaAlg/glycerol model molecule chu electrochemical device-a hman theihna a tipung a ni.
Table 3-a descriptor pangana chu Log P a ni a, hei hi partition coefficient logarithm a ni a, zirchian mek structure chu hydrophilic nge hydrophobic tih sawifiahna atan hman a ni. Negative Log P value chuan hydrophilic molecule a tarlang a, chu chu tuiah a inthiar awlsam a, organic solvent-ah a inthiar tha lo tihna a ni. Positive value hian a kalh zawngin a kal tih a kawk a ni.
Results hmuh chhuah atang hian structure zawng zawng hi hydrophilic an ni tih a sawi theih a, a chhan chu an Log P value (3PVA-(C10)2Na Alg − 1Gly, 3PVA-(C10)2Na Alg − 2Gly, 3PVA-(C10)2Na Alg − 3Gly, 3PVA-(C10)2Na Alg − 4Gly leh 3PVA-(C10)2Na Alg − 5Gly) te chu -3.537, -5.261, -6.342, -7.423 leh -8.504 te an ni a, glycerol Log P value chu -1.081 chauh a ni a, 3PVA-(C10)2Na Alg chu -3.100 chauh a ni. Hei hian a awmzia chu a structure-a tui molecule te a luh rualin a structure zirchian mek property chu a danglam dawn tihna a ni.
A tawp berah chuan structure zawng zawng polarizabilities pawh PM6 level-ah semi-empirical method hmangin chhut a ni. Tun hmain thil tam zawk polarizability hi thil hrang hrangah a innghat tih kan lo sawi tawh a. A pawimawh ber chu zirchianna hnuaia structure volume hi a ni. 3PVA leh 2NaAlg inkara inzawmna chi khatna (interaction hi carbon atom number 10 hmanga thleng) nei structure zawng zawng tan chuan glycerol dah belh hian polarizability a ti tha zawk a ni. 1, 2, 3, 4 leh 5 glycerol unit nena inzawmna avang hian polarizability chu 29.690 Å atanga 35.076, 40.665, 45.177, 50.239 leh 54.638 Å ah a pung a ni. Chutiang chuan model molecule polarizability sang ber chu 3PVA-(C10)2NaAlg−5Gly a ni a, model molecule polarizability hniam ber chu 3PVA-(C10)2NaAlg a ni tih hmuhchhuah a ni a, chu chu 29.690 Å a ni.
QSAR descriptors endiknaah chuan 3PVA-(C10)2NaAlg − 5Gly aiawhtu structure chu interaction rawt hmasa ber atan chuan a reactive ber tih hmuhchhuah a ni.
PVA trimer leh NaAlg dimer inkara interaction mode pahnihna atan chuan result atanga a lan dan chuan an charge te chu section hmasa lama interaction hmasa ber atana kan rawt tawh nen a inang a ni. Structure zawng zawng hian electronic charge zero an nei vek a, chu chu ground state-ah an awm vek tihna a ni.
Table 4-a kan hmuh angin Term 1 Na Alg − 3PVA-Mid 1 Na Alg-a TDM value (PM6 level-a chhut) chu Term 1 Na Alg − 3PVA-Mid 1 Na Alg chu glycerol unit 1, 2, 3, 4, 5, leh 6 nen a inrem a. Mahse, glycerol unit a pun zel chuan energy zawng zawng a tlahniam a, Term 1 Na Alg − 3PVA- Mid 1 Na Alg hian glycerol unit engemaw zat (1 atanga 6) a inzawm chuan energy zawng zawng chu − 996.985, − 1129.013, − 1267.211, − 1321.775, − 1418.964, leh − 1637.432 eV a ni.
Interaction probability pahnihna atan chuan IP, Log P leh polarizability te pawh theory PM6 level-ah chhut a ni bawk. Chuvangin, molecular reactivity sawifiahtu chak ber pathum an ngaihtuah a. 1, 2, 3, 4, 5 leh 6 glycerol unit nena inzawm End 1 Na Alg-3PVA-Mid 1 Na Alg aiawhtu structure-te tan chuan IP chu −9.385 eV aṭangin −8.946, −8.848, −8.430, −9.537, −7.997 leh −8.900 eV-ah a pung a ni. Mahse, End 1 Na Alg-3PVA-Mid 1 Na Alg chu glycerol nena plasticization a nih avangin Log P value chhut chu a hniam zawk a ni. Glycerol awm zat 1 atanga 6 a san chuan a value chu -3.643 aiah -5.334, -6.415, -7.496, -9.096, -9.861 leh -10.53 a ni ta a ni. A tawp berah chuan polarizability data atanga a lan dan chuan glycerol content tihpun hian Term 1 Na Alg- 3PVA- Mid 1 Na Alg polarizability a tisang a ni. Model molecule Term 1 Na Alg- 3PVA- Mid 1 Na Alg chu glycerol unit 6 nena an inzawmna hnuah 31.703 Å atanga 63.198 Å ah a pung a ni. Hriat tur pawimawh tak chu second interaction probability-a glycerol unit tihpun hi atom tam tak leh complex structure awm mahse glycerol content tihpun a nih rualin performance a la tha zawk tih finfiah nan an kalpui a ni. Chutiang chuan PVA/Na Alg/glycerin model awmsa hian lithium-ion battery chu a then a thlak thei tih sawi theih a ni a, mahse zirchianna leh hmasawnna tam zawk a ngai a ni.
Surface pakhatin adsorbate a binding capacity characterize tur leh system hrang hrangte inkara inzawmna danglam bikte evaluate tur chuan atom pahnih eng pawh inkara bond awm chi te, intermolecular leh intramolecular interaction complexity te, surface leh adsorbent electron density distribution te hriat a ngai a ni. QTAIM analysis-a bond chakna tehna atan atom inzawmkhawmte inkara bond critical point (BCP)-a electron density hi a pawimawh hle. Electron charge density a san chuan covalent interaction a stable zawk a, a tlangpuiin heng critical point-ah hian electron density a sang zawk bawk. Chubakah, electron energy density zawng zawng (H(r)) leh Laplace charge density (∇2ρ(r)) te chu 0 aia tlem a nih chuan hei hian covalent (general) interaction a awm tih a tilang a ni. A lehlamah chuan ∇2ρ(r) leh H(r) te hi 0.54 aia tam a nih chuan non-covalent (closed shell) interaction, weak hydrogen bonds, van der Waals forces leh electrostatic interactions awmna a tarlang a ni. QTAIM analysis chuan Figure 7 leh 8-a kan hmuh angin zirchianna structure-a non-covalent interaction awm dan a tarlang a, analysis atanga chhut chuan 3PVA − 2Na Alg leh Term 1 Na Alg − 3PVA –Mid 1 Na Alg aiawhtu model molecule te hian glycine unit hrang hrang nena inzawm molecule te aiin stability sang zawk an nei a ni. Hei hi a chhan chu alginate structure-a non-covalent interaction awm tam zawk, electrostatic interaction leh hydrogen bonds te hian alginate hian composite te chu a stabilize thei a ni. Chubakah, kan results te hian 3PVA − 2Na Alg leh Term 1 Na Alg − 3PVA –Mid 1 Na Alg model molecule leh glycine te inkara non-covalent interaction pawimawhzia a tilang a, hei hian composites te electronic environment pumpui siamthatna kawngah glycine hian hmun pawimawh tak a chang tih a tilang bawk.
QTAIM hmanga model molecule 3PVA − 2NaAlg te chu (a) 0 Gly, (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, leh (f) 5Gly te nena inzawm a ni.