Maita basa nekushanyira nature.com. Shanduro yebrowser yauri kushandisa ine rutsigiro rushoma rweCSS. Kuti uwane ruzivo rwakanaka, tinokurudzira kushandisa shanduro yebrowser yazvino (kana kudzima compatibility mode muInternet Explorer). Pamusoro pezvo, kuti uve nechokwadi chekuti rutsigiro runoramba ruchienderera mberi, saiti iyi haizosanganisire masitayiri kana JavaScript.
Nekuda kwekuwanda kwe sodium, mabhatiri e sodium-ion (NIBs) anomiririra imwe mhinduro inovimbisa yekuchengetedza simba remagetsi. Parizvino, chipingamupinyi chikuru mukuvandudzwa kwetekinoroji yeNIB kushaikwa kwezvinhu zve electrode zvinogona kuchengetedza/kuburitsa ma sodium ions kwenguva yakareba. Nokudaro, chinangwa chechidzidzo ichi ndechekuongorora nepfungwa kuti glycerol addition inokonzereswa sei pa polyvinyl alcohol (PVA) uye sodium alginate (NaAlg) blends sezvinhu zveNIB electrode. Chidzidzo ichi chinotarisa pane electronic, thermal, uye quantitative structure-activity relationship (QSAR) descriptors ye polymer electrolytes zvichibva paPVA, sodium alginate, uye glycerol blends. Hunhu uhwu hunoongororwa uchishandisa nzira dze semi-empirical uye density functional theory (DFT). Sezvo ongororo yechimiro yakaratidza ruzivo rwekudyidzana pakati pePVA/alginate neglycerol, band gap energy (Eg) yakaongororwa. Mhedzisiro yacho inoratidza kuti kuwedzerwa kweglycerol kunoguma nekuderera kweEg value kusvika pa0.2814 eV. Nzvimbo ine electrostatic potential surface (MESP) inoratidza kugoverwa kwenzvimbo dzine maerekitironi akawanda uye dzisina maerekitironi akawanda pamwe chete nemagetsi anouraya muhurongwa hwese hwe electrolyte. Maparamita ekupisa akadzidzwa anosanganisira enthalpy (H), entropy (ΔS), heat capacity (Cp), Gibbs free energy (G) uye heat of formation. Pamusoro pezvo, matsananguro akati wandei equantitative structure-activity relationship (QSAR) akadai se total dipole moment (TDM), total energy (E), ionization potential (IP), Log P uye polarizability akaongororwa muchidzidzo ichi. Zvakabuda zvakaratidza kuti H, ΔS, Cp, G uye TDM zvakawedzera nekuwedzera kwekushisa uye glycerol content. Panguva imwe chete, heat of formation, IP neE zvakaderera, izvo zvakavandudza reactivity uye polarizability. Pamusoro pezvo, nekuwedzera glycerol, cell voltage yakawedzera kusvika pa2.488 V. DFT uye PM6 calculations zvichibva pa PVA/Na Alg glycerol-based electrolytes dzinoshanda zvakanaka dzinoratidza kuti dzinogona kutsiva mabhatiri e lithium-ion zvishoma nekuda kwekushanda kwawo kwakawanda, asi zvimwe zvigadziriso netsvakiridzo zvinodiwa.
Kunyange zvazvo mabhatiri e lithium-ion (LIBs) achishandiswa zvakanyanya, kushandiswa kwawo kunosangana nemiganho yakawanda nekuda kwehupenyu hwawo hupfupi, mutengo wakakwira, uye kunetseka nezvekuchengetedza. Mabhatiri e Sodium-ion (SIBs) anogona kuva imwe nzira inoshanda kune maLIBs nekuda kwekuwanikwa kwawo kwakakura, mutengo wakaderera, uye kusakuvadza kwe sodium element. Mabhatiri e Sodium-ion (SIBs) ari kuva sisitimu yekuchengetedza simba iri kuramba ichikosha yemidziyo ye electrochemical1. Mabhatiri e Sodium-ion anovimba zvakanyanya nema electrolytes kuti afambise ion uye agadzire magetsi emagetsi2,3. Ma electrolytes emvura anonyanya kuumbwa nesimbi munyu uye organic solvents. Mashandisirwo anoshanda anoda kunyatsofungisisa nezvekuchengetedzwa kwema electrolytes emvura, kunyanya kana bhatiri riri pasi pekupisa kana kushushikana kwemagetsi4.
Mabhatiri eSodium-ion (SIBs) anotarisirwa kutsiva mabhatiri eLithium-ion munguva pfupi iri kutevera nekuda kwehuwandu hwematura awo egungwa, kusakuvadza, uye mutengo wakaderera wezvinhu. Kugadzirwa kwezvinhu zveNanomaterials kwakakurumidzisa kukura kwedata rekuchengetedza, electronic, uye optical devices. Mabhuku akawanda akaratidza kushandiswa kwemhando dzakasiyana dze nanostructures (semuenzaniso, metal oxides, graphene, nanotubes, uye fullerenes) mumabhatiri eSodium-ion. Tsvagiridzo yakatarisana nekugadzirwa kwezvinhu zveanode, kusanganisira mapolymers, zvemabhatiri eSodium-ion nekuda kwekushanda kwavo kwakasiyana-siyana uye hushamwari hwezvakatipoteredza. Kufarira kwekutsvaga mumunda wemabhatiri ePolymer anochajwazve pasina mubvunzo kuchawedzera. Zvinhu zvitsva zvePolymer electrode zvine maumbirwo akasiyana uye hunhu zvinogona kugadzira nzira yematekinoroji ekuchengetedza simba asingakuvadzi nharaunda. Kunyangwe zvinhu zvakasiyana-siyana zvePolymer electrode zvakaongororwa kuti zvishandiswe mumabhatiri eSodium-ion, munda uyu uchiri mumatanho ekutanga ekugadzirwa. Kune mabhatiri eSodium-ion, zvinhu zvakawanda zvePolymer zvine maumbirwo akasiyana echimiro zvinofanirwa kuongororwa. Zvichibva paruzivo rwedu rwemazuva ano rwekuchengetedza maion e sodium muzvinhu zve polymer electrode, zvinogona kufungidzirwa kuti mapoka e carbonyl, free radicals, uye heteroatoms mu conjugated system zvinogona kushanda senzvimbo dzinoshanda dzekudyidzana nemaion e sodium. Nokudaro, zvakakosha kugadzira ma polymer matsva ane huwandu hwakawanda hwenzvimbo idzi dzinoshanda. Gel polymer electrolyte (GPE) inyanzvi inovandudza kuvimbika kwebhatiri, conductivity yemaion, kusabuda kwemvura, kuchinjika kwakanyanya, uye kushanda zvakanaka12.
Ma polymer matrices anosanganisira zvinhu zvakaita sePVA ne polyethylene oxide (PEO)13. Gel permeable polymer (GPE) inodzivisa kufamba kwe electrolyte yemvura iri mu polymer matrix, izvo zvinoderedza njodzi yekubuda kwemvura zvichienzaniswa ne commercial separators14. PVA i polymer inoora yakagadzirwa. Ine permittivity yakakura, haina mari yakawanda uye haina chepfu. Chinhu ichi chinozivikanwa nemaitiro ayo ekugadzira firimu, kugadzikana kwemakemikari uye kunamira. Inewo mapoka anoshanda (OH) uye high cross-linking potential density15,16,17. Polymer blending, plasticizer addition, composite addition uye in situ polymerization techniques dzakashandiswa kuvandudza conductivity yePVA-based polymer electrolytes kuderedza matrix crystallinity uye kuwedzera chain flexibility18,19,20.
Kusanganisa inzira yakakosha yekugadzira zvinhu zvepolymeric zvekushandiswa mumaindasitiri. Misanganiswa yepolymer inowanzo shandiswa ku: (1) kuvandudza hunhu hwekugadzirisa mapolymer echisikigo mumaindasitiri; (2) kuvandudza hunhu hwemakemikari, hwepanyama, uye hwemakanika hwezvinhu zvinoora; uye (3) kugadzirisa kudiwa kwezvinhu zvitsva zviri kuchinja nekukurumidza muindasitiri yekurongedza chikafu. Kusiyana ne copolymerization, kusanganisa polymer inzira inodhura zvishoma inoshandisa maitiro ari nyore epanyama pane maitiro akaoma emakemikari kuti iwane hunhu hwaunoda21. Kuti vagadzire ma homopolymers, mapolymer akasiyana anogona kushanda kuburikidza nemasimba e dipole-dipole, hydrogen bonds, kana charge-transfer complexes22,23. Misanganiswa yakagadzirwa kubva kumapolymer echisikigo uye ekugadzira inogona kusanganisa biocompatibility yakanaka nehunhu hwakanaka hwemakanika, ichigadzira chinhu chepamusoro pamutengo wakaderera wekugadzira24,25. Nokudaro, kwave nekufarira kukuru kugadzira zvinhu zvepolymeric zvine biorelevant nekubatanidza mapolymer ekugadzira uye echisikigo. PVA inogona kusanganiswa ne sodium alginate (NaAlg), cellulose, chitosan uye starch26.
Sodium alginate ipolymer yechisikigo uye anionic polysaccharide inotorwa kubva kumarine brown algae. Sodium alginate ine β-(1-4)-linked D-mannuronic acid (M) uye α-(1-4)-linked L-guluronic acid (G) yakarongwa mumhando dze homopolymeric (poly-M uye poly-G) uye heteropolymeric blocks (MG kana GM)27. Zviri mukati uye relative ratio yema blocks eM neG zvine mhedzisiro yakakura pamakemikari uye physical properties e alginate28,29. Sodium alginate inoshandiswa zvakanyanya uye inodzidzwa nekuda kwe biodegradability yayo, biocompatibility, mutengo wakaderera, zvakanaka film-forming properties, uye non-toxicity. Zvisinei, huwandu hwakawanda hwe free hydroxyl (OH) uye carboxylate (COO) groups mu alginate chain inoita kuti alginate ive hydrophilic zvakanyanya. Zvisinei, alginate haina mechanical properties nekuda kwekuoma kwayo uye kuomarara kwayo. Saka, alginate inogona kusanganiswa nezvimwe zvinhu zvakagadzirwa kuti ivandudze kunzwisisika kwemvura uye hunhu hwemakanika30,31.
Vasati vagadzira zvinhu zvitsva zve electrode, kuverenga kweDFT kunowanzo shandiswa kuongorora kugona kwekugadzira zvinhu zvitsva. Pamusoro pezvo, masayendisiti anoshandisa molecular modeling kusimbisa nekufanotaura mhedzisiro yekuyedza, kuchengetedza nguva, kuderedza marara emakemikari, uye kufanotaura maitiro ekudyidzana32. Molecular modeling yave bazi rine simba uye rakakosha resainzi muminda yakawanda, kusanganisira sainzi yezvinhu, nanomaterials, computational chemistry, uye kuwanikwa kwemishonga33,34. Vachishandisa mapurogiramu emodeling, masayendisiti anogona kuwana zvakananga data remamorekuru, kusanganisira simba (kupisa kwekugadzirwa, ionization potential, activation energy, nezvimwewo) uye geometry (bond angles, bond lengths, uye torsion angles)35. Pamusoro pezvo, electronic properties (charge, HOMO neLUMO band gap energy, electron affinity), spectral properties (characteristic vibrational modes and intensities senge FTIR spectra), uye bulk properties (volume, diffusion, viscosity, modulus, nezvimwewo)36 zvinogona kuverengerwa.
LiNiPO4 inoratidza zvakanakira zvinogona kuitika mukukwikwidzana nezvinhu zve lithium-ion battery positive electrode nekuda kwesimba rayo guru (voltage yekushanda inosvika 5.1 V). Kuti ishandise zvizere mukana weLiNiPO4 munzvimbo ine voltage yakawanda, voltage yekushanda inofanira kudzikiswa nekuti electrolyte yakagadzirwa parizvino inogona kuramba yakagadzikana chete pavoltages dziri pasi pe 4.8 V. Zhang nevamwe vake vakaongorora doping yesimbi dzese dze3d, 4d, uye 5d transition munzvimbo yeNi yeLiNiPO4, vakasarudza ma doping patterns ane electrochemical performance yakanaka, uye vakagadzirisa working voltage yeLiNiPO4 uku vachichengetedza kugadzikana kwe electrochemical performance yayo. Voltage dzekushanda dzakaderera dzavakawana dzaive 4.21, 3.76, uye 3.5037 dzeTi, Nb, uye Ta-doped LiNiPO4, zvichiteerana.
Saka, chinangwa chechidzidzo ichi ndechekuongorora zvine musoro kuti glycerol inoburitsa sei plasticizer pamagetsi, QSAR descriptors uye thermal properties yePVA/NaAlg system vachishandisa quantum mechanical calculations kuti ishandiswe mumabhatiri eion-ion anochajwazve. Kudyidzana kwemamorekuru pakati pePVA/NaAlg model neglycerol kwakaongororwa vachishandisa Bader's quantum atomic theory of molecules (QTAIM).
Modhi yemamorekuru inomiririra kudyidzana kwePVA neNaAlg uye zvakare neglycerol yakagadziriswa uchishandisa DFT. Modhi iyi yakaverengerwa uchishandisa software yeGaussian 0938 paSpectroscopy Department, National Research Center, Cairo, Egypt. Mamodheru aya akagadziriswa achishandisa DFT paB3LYP/6-311G(d, p) level39,40,41,42. Kuti vaone kudyidzana kuripo pakati pemamodheru akadzidzwa, zvidzidzo zvefrequency zvakaitwa padanho rimwe chete redzidziso zvinoratidza kugadzikana kwejometri yakagadziriswa. Kusavapo kwemafrequencies asina kunaka pakati pemafrequencies ese akaongororwa kunoratidza chimiro chakafungidzirwa muminima chaiyo yechokwadi pamusoro pesimba rinogona kuwanikwa. Maparamita emuviri akadai seTDM, HOMO/LUMO band gap energy uye MESP akaverengerwa padanho rimwe chete redzidziso yequantum mechanical. Pamusoro pezvo, mamwe ma parameter ekupisa akadai sekupisa kwekupedzisira kwekuumbwa, simba rakasununguka, entropy, enthalpy uye kugona kupisa zvakaverengerwa uchishandisa maformula akapihwa muTafura 1. Mamodheru akadzidzwa akaiswa muongororo yequantum theory yemaatomu mumamorekuru (QTAIM) kuitira kuti vaone kudyidzana kuri kuitika pamusoro pemaumbirwo akadzidzwa. Kuverenga uku kwakaitwa uchishandisa murairo we "output=wfn" muGaussian 09 software code uye wobva waonekwa uchishandisa Avogadro software code43.
Apo E iri simba remukati, P iri kumanikidzwa, V iri vhoriyamu, Q iri kuchinjana kwekupisa pakati pesystem nenzvimbo yayo, T iri tembiricha, ΔH iri shanduko ye enthalpy, ΔG iri shanduko yesimba remahara, ΔS iri shanduko ye entropy, a na b ndiwo ma paramita e vibrational, q iri atomic charge, uye C iri atomic electron density44,45. Pakupedzisira, maumbirwo akafanana akagadziriswa uye ma paramita eQSAR akaverengerwa padanho rePM6 achishandisa SCIGRESS software code46 paSpectroscopy Department yeNational Research Center muCairo, Egypt.
Mubasa redu rekare47, takaongorora modhi ingangodaro inotsanangura kudyidzana kwemayuniti matatu ePVA nemayuniti maviri eNaAlg, glycerol ichishanda sepurasitiki. Sezvambotaurwa pamusoro apa, kune mikana miviri yekudyidzana kwePVA neNaAlg. Mamodheru maviri aya, anonzi 3PVA-2Na Alg (zvichibva panhamba yekabhoni 10) uye Term 1Na Alg-3PVA-Mid 1Na Alg, ane simba diki diki rekusawirirana48 zvichienzaniswa nezvimwe zvivakwa zvinofungwa. Nokudaro, mhedzisiro yekuwedzera kweGly pamodhi ingangodaro yePVA/Na Alg blend polymer yakaongororwa uchishandisa zvivakwa zviviri zvekupedzisira: 3PVA-(C10)2Na Alg (inonzi 3PVA-2Na Alg kuti ive nyore) uye Term 1 Na Alg − 3PVA-Mid 1 Na Alg. Sekureva kwezvinyorwa, PVA, NaAlg neglycerol zvinogona kuumba chete hydrogen bonds isina simba pakati pemapoka anoshanda ehydroxyl. Sezvo zvese PVA trimer uye NaAlg uye glycerol dimer zvine mapoka akati wandei eOH, kubatana kunogona kuitika kuburikidza nerimwe remapoka eOH. Mufananidzo 1 unoratidza kudyidzana pakati pemodheru yeglycerol yemuenzaniso uye modheru yemuenzaniso 3PVA-2Na Alg, uye Mufananidzo 2 unoratidza modheru yakagadzirwa yekudyidzana pakati pemodheru yemuenzaniso Term 1Na Alg-3PVA-Mid 1Na Alg uye kuwanda kwakasiyana kweglycerol.
Maumbirwo akagadziridzwa: (a) Gly ne3PVA − 2Na Alg zvinoshanda pamwe chete ne (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, uye (f) 5 Gly.
Maumbirwo akagadziridzwa eTerm 1Na Alg-3PVA –Mid 1Na Alg ichishanda ne (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, uye (f) 6 Gly.
Simba remagetsi ebhandi remagetsi chinhu chakakosha chekufunga nezvacho pakudzidza reactivity yechinhu chero chipi zvacho chemagetsi. Nekuti rinotsanangura maitiro emaerekitironi kana chinhu chacho chikachinja kubva kunze. Saka, zvakakosha kufungidzira simba remagetsi ebhandi remagetsi reHOMO/LUMO kune zvese zvakadzidzwa. Tafura 2 inoratidza shanduko muHOMO/LUMO simba re3PVA-(C10)2Na Alg uye Term 1Na Alg − 3PVA-Mid 1Na Alg nekuda kwekuwedzerwa kweglycerol. Sekureva kwe ref47, kukosha kweEg kwe3PVA-(C10)2Na Alg kuri 0.2908 eV, nepo kukosha kweEg kwechimiro kuchiratidza mukana wekubatana kwechipiri (kureva, Term 1Na Alg − 3PVA-Mid 1Na Alg) kuri 0.5706 eV.
Zvisinei, zvakaonekwa kuti kuwedzerwa kweglycerol kwakaita kuti pave nekuchinja kudiki muEg value ye3PVA-(C10)2Na Alg. 3PVA-(C10)2NaAlg payakadyidzana ne1, 2, 3, 4 uye 5 glycerol units, Eg values ​​​​yayo yakava 0.302, 0.299, 0.308, 0.289 uye 0.281 eV, zvichiteerana. Zvisinei, pane nzwisiso inokosha yekuti mushure mekuwedzera 3 glycerol units, Eg value yakava diki pane ye3PVA-(C10)2Na Alg. Model inomiririra kudyidzana kwe3PVA-(C10)2Na Alg ne5 glycerol units ndiyo modhi ingangodaro yekudyidzana. Izvi zvinoreva kuti sezvo huwandu hweglycerol units huchiwedzera, mukana wekudyidzana unowedzerawo.
Panguva iyi, pamukana wechipiri wekubatana, simba reHOMO/LUMO remamorekuru emuenzaniso anomiririra 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 uye Term 1Na Alg − 3PVA –Mid 1Na Alg- 6Gly anova 1.343, 1.34 7, 0.976, 0.607, 0.348 uye 0.496 eV, zvichiteerana. Tafura 2 inoratidza simba reHOMO/LUMO band gap rakaverengerwa rezvivakwa zvese. Uyezve, maitiro akafanana ehukama hweboka rekutanga anodzokororwa pano.
Dzidziso yebhendi mufizikisi yesolid state inoti sezvo band gap yechinhu cheelectrode ichiderera, electronic conductivity yezvinhu inowedzera. Kudhaya (doping) inzira yakajairika yekuderedza band gap yezvinhu zve sodium-ion cathode. Jiang nevamwe vake vakashandisa Cu doping kuti vavandudze electronic conductivity yezvinhu zve β-NaMnO2 layered. Vachishandisa DFT calculations, vakaona kuti doping yakaderedza band gap yezvinhu kubva pa 0.7 eV kusvika pa 0.3 eV. Izvi zvinoratidza kuti Cu doping inovandudza electronic conductivity yezvinhu zve β-NaMnO2.
MESP inotsanangurwa sesimba rekubatana pakati pekugoverwa kwemuchina wemagetsi uye imwe chete positive charge. MESP inoonekwa sechishandiso chinoshanda chekunzwisisa nekududzira hunhu hwemakemikari uye reactivity. MESP inogona kushandiswa kunzwisisa mashandiro ekudyidzana pakati pezvinhu zvepolymeric. MESP inotsanangura kugoverwa kwemuchina wemagetsi mukati memusanganiswa uri kudzidzwa. Pamusoro pezvo, MESP inopa ruzivo nezvenzvimbo dzinoshanda muzvinhu zviri kudzidzwa32. Mufananidzo 3 unoratidza marongero eMESP e3PVA-(C10) 2Na Alg, 3PVA-(C10) 2Na Alg − 1Gly, 3PVA-(C10) 2Na Alg − 2Gly, 3PVA-(C10) 2Na Alg − 3Gly, 3PVA-(C10) 2Na Alg − 4Gly, uye 3PVA-(C10) 2Na Alg − 5Gly yakafanotaurwa padanho reB3LYP/6-311G(d, p) redzidziso.
Magadzirirwo eMESP akaverengerwa neB3LYP/6-311 g(d, p) ye (a) Gly uye 3PVA − 2Na Alg ichishanda ne (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, uye (f) 5 Gly.
Panguva iyi, Mufananidzo 4 unoratidza mhedzisiro yakaverengerwa yeMESP yeTemu 1Na Alg-3PVA – Mid 1Na Alg, Termu 1Na Alg-3PVA – Mid 1Na Alg-1Gly, Termu 1Na Alg-3PVA – Mid 1Na Alg − 2Gly, Termu 1Na Alg-3PVA – Mid 1Na Alg − 3gly, Termu 1Na Alg-3PVA – Mid 1Na Alg − 4Gly, Termu 1Na Alg-3PVA – Mid 1Na Alg-5gly uye Termu 1Na Alg-3PVA – Mid 1Na Alg − 6Gly, zvichiteerana. MESP yakaverengerwa inomiririrwa sehunhu hwe contour. Mitsetse ye contour inomiririrwa nemavara akasiyana. Ruvara rwega rwega runomiririra kukosha kwakasiyana kwe electronegativity. Ruvara rutsvuku runoratidza nzvimbo dzine electronegative zvakanyanya kana reactive. Panguva iyi, ruvara rweyero runomiririra nzvimbo dzisina neutral 49, 50, 51 muchimiro. Mhedzisiro yeMESP yakaratidza kuti reactivity ye3PVA-(C10)2Na Alg yakawedzera nekuwedzera kweruvara rutsvuku kutenderedza mamodheru akadzidzwa. Panguva iyi, simba reruvara rutsvuku muMESP map yeTerm 1Na Alg-3PVA - Mid 1Na Alg model molecule rinoderera nekuda kwekudyidzana ne glycerol content yakasiyana. Kuchinja kwekugoverwa kweruvara rutsvuku kutenderedza chimiro chakarongwa kunoratidza reactivity, nepo kuwedzera kwesimba kuchisimbisa kuwedzera kwe electronegativity ye3PVA-(C10)2Na Alg model molecule nekuda kwekuwedzera kwe glycerol content.
B3LYP/6-311 g(d, p) yakaverengerwa MESP Term ye1Na Alg-3PVA-Mid 1Na Alg ichishanda ne (a) 1 Gly, (b) 2 Gly, (c) 3 Gly, (d) 4 Gly, (e) 5 Gly, uye (f) 6 Gly.
Zvivakwa zvese zvinokurudzirwa zvine maparamita azvo ekupisa akadai se enthalpy, entropy, simba rekupisa, simba remahara uye kuumbwa kwekupisa kwakaverengerwa patembiricha dzakasiyana dziri pakati pe200 K kusvika 500 K. Kuti titsanangure maitiro emasisitimu epanyama, pamusoro pekudzidza maitiro avo emagetsi, zvakakoshawo kudzidza maitiro avo ekupisa sebasa retembiricha nekuda kwekudyidzana kwavo, izvo zvinogona kuverengerwa uchishandisa maequations akapihwa muTafura 1. Kudzidza maparamita aya ekupisa kunoonekwa sechiratidzo chakakosha chekupindura uye kugadzikana kwemasisitimu akadaro epanyama patembiricha dzakasiyana.
Kana iri enthalpy yePVA trimer, inotanga yasangana neNaAlg dimer, yozobva yapinda muboka reOH rakabatana neatomu yekabhoni #10, uye pakupedzisira neglycerol. Enthalpy chiyero chesimba riri musystem yethermodynamic. Enthalpy yakaenzana nekupisa kwese musystem, izvo zvakaenzana nesimba remukati mesystem pamwe nechibereko chehuwandu hwayo nekumanikidzwa. Nemamwe mashoko, enthalpy inoratidza kuti kupisa nebasa zvakadii zvinowedzerwa kana kubviswa kubva muchinhu52.
Mufananidzo 5 unoratidza shanduko dze enthalpy panguva yekuita kwe 3PVA-(C10)2Na Alg ine huwandu hwakasiyana hwe glycerol. Zvidimbu A0, A1, A2, A3, A4, na A5 zvinomiririra modhi yemamorekuru 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, uye 3PVA-(C10)2Na Alg − 5Gly, zvichiteerana. Mufananidzo 5a unoratidza kuti enthalpy inowedzera nekuwedzera kwekushisa uye huwandu hwe glycerol. Enthalpy yechimiro chinomiririra 3PVA-(C10)2NaAlg − 5Gly (kureva, A5) pa200 K i27.966 cal/mol, nepo enthalpy yechimiro chinomiririra 3PVA-2NaAlg pa200 K iri 13.490 cal/mol. Chekupedzisira, sezvo enthalpy iri positive, iyi reaction i endothermic.
Entropy inotsanangurwa sechiyero chesimba risingawanikwe muhurongwa hwe thermodynamic hwakavharwa uye inowanzoonekwa sechiyero chekusagadzikana kwehurongwa. Mufananidzo 5b unoratidza shanduko mu entropy ye3PVA-(C10)2NaAlg netembiricha uye kuti inosangana sei nemayuniti akasiyana eglycerol. Girafu inoratidza kuti entropy inoshanduka-shanduka sezvo tembiricha ichiwedzera kubva pa200 K kusvika pa500 K. Mufananidzo 5b unoratidza zvakajeka kuti entropy ye3PVA-(C10)2Na Alg model inosvika pa200 cal/K/mol pa200 K nekuti 3PVA-(C10)2Na Alg model inoratidza kusagadzikana kushoma kwe lattice. Sezvo tembiricha ichiwedzera, 3PVA-(C10)2Na Alg model inokanganiswa uye inotsanangura kuwedzera kwe entropy nekupisa kuri kuwedzera. Uyezve, zviri pachena kuti chimiro che3PVA-C10 2Na Alg-5 Gly chine entropy yakakosha zvakanyanya.
Maitiro akafanana anoonekwa muMufananidzo 5c, unoratidza shanduko musimba rekupisa nekupisa. Kugona kupisa huwandu hwekupisa hunodiwa kuti uchinje tembiricha yehuwandu hwakatarwa hwechinhu ne1 °C47. Mufananidzo 5c unoratidza shanduko musimba rekupisa remodheru yemuenzaniso 3PVA-(C10)2NaAlg nekuda kwekudyidzana ne1, 2, 3, 4, uye 5 glycerol units. Mufananidzo unoratidza kuti simba rekupisa remodheru 3PVA-(C10)2NaAlg rinowedzera zvakananga nekupisa. Kuwedzera kwakaonekwa musimba rekupisa nekupisa kuri kuwedzera kunokonzerwa nekufamba kwekupisa kwephonon. Pamusoro pezvo, pane humbowo hwekuti kuwedzera huwandu hweglycerol kunotungamira mukuwedzera musimba rekupisa remodheru 3PVA-(C10)2NaAlg. Uyezve, chimiro chinoratidza kuti 3PVA-(C10)2NaAlg−5Gly ine kukosha kwepamusoro kwesimba rekupisa kana tichienzanisa nezvimwe zvivako.
Zvimwe zvinhu zvakaita sesimba rakasununguka uye kupisa kwekupedzisira kwekuumbwa zvakaverengerwa kune zvimiro zvakadzidzwa uye zvinoratidzwa muMufananidzo 5d na e, zvichiteerana. Kupisa kwekupedzisira kwekuumbwa kupisa kunoburitswa kana kunyudzwa panguva yekuumbwa kwechinhu chakachena kubva kuzvinhu zvacho pasi pekumanikidzwa nguva dzose. Simba rakasununguka rinogona kutsanangurwa sechimiro chakafanana nesimba, kureva kuti, kukosha kwaro kunoenderana nehuwandu hwechinhu mune yega yega thermodynamic state. Simba rakasununguka uye kupisa kwekuumbwa kwe3PVA-(C10)2NaAlg−5Gly zvaive zvakaderera uye zvaive -1318.338 uye -1628.154 kcal/mol, zvichiteerana. Kusiyana neizvi, chimiro chinomiririra 3PVA-(C10)2NaAlg chine simba rakasununguka rakakwirira uye kupisa kwekuumbwa kwe -690.340 uye -830.673 kcal/mol, zvichiteerana, zvichienzaniswa nezvimwe zvimiro. Sezvakaratidzwa muMufananidzo 5, hunhu hwakasiyana hwekupisa hunochinjwa nekuda kwekubatana neglycerol. Simba rakasununguka reGibbs harina kunaka, zvichiratidza kuti chimiro chakarongwa chakasimba.
PM6 yakaverenga maparamita ekupisa e3PVA- (C10) 2Na Alg (modhi A0), 3PVA- (C10) 2Na Alg − 1 Gly (modhi A1), 3PVA- (C10) 2Na Alg − 2 Gly (modhi A2), 3PVA- (C10) 2Na Alg − 3 Gly (modhi A3), 3PVA- (C10) 2Na Alg − 4 Gly (modhi A4), uye 3PVA- (C10) 2Na Alg − 5 Gly (modhi A5), apo (a) iri enthalpy, (b) entropy, (c) simba rekupisa, (d) simba remahara, uye (e) kupisa kwekuumbwa.
Kune rumwe rutivi, nzira yechipiri yekudyidzana pakati pePVA trimer neNaAlg dimeric inoitika mumapoka e terminal nepakati eOH muchimiro chePVA trimer. Sezvakaita muboka rekutanga, ma thermal parameters akaverengerwa achishandisa nhanho imwe chete yedzidziso. Mufananidzo 6a-e unoratidza kusiyana kwe enthalpy, entropy, heat capacity, free energy uye, pakupedzisira, heat of formation. Mifananidzo 6a-c inoratidza kuti enthalpy, entropy uye heat capacity yeTerm 1 NaAlg-3PVA-Mid 1 NaAlg inoratidza maitiro akafanana neboka rekutanga painosangana ne 1, 2, 3, 4, 5 uye 6 glycerol units. Uyezve, kukosha kwavo kunowedzera zvishoma nezvishoma nekupisa kuri kuwedzera. Pamusoro pezvo, muTerm 1 Na Alg − 3PVA-Mid 1 Na Alg model yakarongwa, enthalpy, entropy uye heat capacity values ​​​​yakawedzera nekuwedzera kwe glycerol content. Mapfupiso B0, B1, B2, B3, B4, B5 naB6 anomiririra maumbirwo anotevera zvichiteerana: 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 uye Term 1 Na Alg- 3PVA- Mid 1 Na Alg − 6 Gly. Sezvakaratidzwa paMufananidzo 6a–c, zviri pachena kuti kukosha kwe enthalpy, entropy uye kugona kupisa kunowedzera sezvo huwandu hwemayuniti eglycerol hunowedzera kubva pa1 kusvika pa6.
PM6 yakaverenga maparamita ekupisa eTerm 1 Na Alg-3PVA- Mid 1 Na Alg (modhi B0), Term 1 Na Alg-3PVA- Mid 1 Na Alg – 1 Gly (modhi B1), Term 1 Na Alg-3PVA- Mid 1 Na Alg – 2 Gly (modhi B2), Term 1 Na Alg-3PVA- Mid 1 Na Alg – 3 Gly (modhi B3), Term 1 Na Alg-3PVA- Mid 1 Na Alg – 4 Gly (modhi B4), Term 1 Na Alg-3PVA- Mid 1 Na Alg – 5 Gly (modhi B5), uye Term 1 Na Alg-3PVA- Mid 1 Na Alg – 6 Gly (modhi B6), kusanganisira (a) enthalpy, (b) entropy, (c) kugona kupisa, (d) simba rakasununguka, uye (e) kupisa kwekuumbwa.
Pamusoro pezvo, chimiro chinomiririra Term 1 Na Alg-3PVA- Mid 1 Na Alg-6 Gly chine kukosha kwepamusoro-soro kwe enthalpy, entropy uye kupisa kana tichienzanisa nezvimwe zvivako. Pakati pazvo, kukosha kwavo kwakawedzera kubva pa16.703 cal/mol, 257.990 cal/mol/K uye 131.323 kcal/mol mu Term 1 Na Alg − 3PVA- Mid 1 Na Alg kusvika pa33.223 cal/mol, 420.038 cal/mol/K uye 275.923 kcal/mol mu Term 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly, zvichiteerana.
Zvisinei, Mifananidzo 6d na e zvinoratidza kutsamira kwekupisa kwesimba rakasununguka uye kupisa kwekupedzisira kwekuumbwa (HF). HF inogona kutsanangurwa sekuchinja kwe enthalpy kunoitika kana mole imwe yezvinhu yaumbwa kubva muzvinhu zvayo pasi pemamiriro echisikigo uye akajairika. Zviri pachena kubva pamufananidzo kuti simba rakasununguka uye kupisa kwekupedzisira kwekuumbwa kwezvivako zvese zvakadzidzwa zvinoratidza kutsamira kwakanangana nekupisa, kureva kuti, zvinowedzera zvishoma nezvishoma uye zvakanangana nekupisa kuri kuwedzera. Pamusoro pezvo, mufananidzo wacho wakasimbisawo kuti chimiro chinomiririra Term 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly chine simba rakaderera rakasununguka uye HF yakaderera. Maparamita ese ari maviri akadzikira kubva pa -758.337 kusvika -899.741 K cal/mol muchikamu 1 Na Alg − 3PVA- Mid 1 Na Alg − 6 Gly kusvika -1,476.591 uye -1,828.523 K cal/mol. Zviri pachena kubva mumhedzisiro yekuti HF inoderera nekuwedzera kwemayuniti eglycerol. Izvi zvinoreva kuti nekuda kwekuwedzera kwemaboka anoshanda, reactivity inowedzerawo uye nekudaro simba shoma rinodiwa kuti reaction iitike. Izvi zvinosimbisa kuti PVA/NaAlg yakaputirwa nepurasitiki inogona kushandiswa mumabhatiri nekuda kwe reactivity yayo yakawanda.
Kazhinji, migumisiro yekupisa yakakamurwa kuita mhando mbiri: mhedzisiro yekupisa kwakaderera uye mhedzisiro yekupisa kwakakwira. Mhedzisiro yekupisa kwakaderera inonyanya kunzwika munyika dziri munzvimbo dzakakwirira, dzakadai seGreenland, Canada, neRussia. Munguva yechando, tembiricha yemhepo yekunze munzvimbo idzi iri pasi pe zero degrees Celsius. Hupenyu uye mashandiro emabhatiri e lithium-ion zvinogona kukanganiswa nekupisa kwakaderera, kunyanya ayo anoshandiswa mumotokari dzemagetsi dzakasanganiswa, mota dzemagetsi dzakachena, uye mota dzemagetsi dzakasanganiswa. Kufamba muchadenga ndeimwe nzvimbo inotonhora inoda mabhatiri e lithium-ion. Semuenzaniso, tembiricha paMars inogona kuderera kusvika -120 degrees Celsius, izvo zvinopa chipingamupinyi chikuru pakushandiswa kwemabhatiri e lithium-ion mundege. Tembiricha dzekushanda dzakaderera dzinogona kutungamira kudzikira kwehuwandu hwekushaja uye makemikari ekuita kwemabhatiri e lithium-ion, zvichikonzera kudzikira kwehuwandu hwekupararira kwe lithium ions mukati me electrode uye ionic conductivity mu electrolyte. Kuora uku kunoguma nekuderera kwesimba remagetsi nesimba, uye dzimwe nguva kutodzikira kwekushanda53.
Kupisa kwakanyanya kunoitika munzvimbo dzakasiyana-siyana dzinoshandiswa, kusanganisira nzvimbo dzekupisa dzakanyanya uye dzakaderera, nepo kupisa kwakaderera kuchingogumira kunzvimbo dzekupisa kwakaderera. Kupisa kwakaderera kunonyanya kutsanangurwa nekupisa kwemhepo, nepo kupisa kwakanyanya kunowanzo tsanangurwa zvakanyanya nekupisa kwakakwira mukati mebhatiri re lithium-ion panguva yekushanda.
Mabhatiri eLithium-ion anogadzira kupisa pasi pemamiriro ekunze akakwirira (kusanganisira kuchaja nekukurumidza uye kuburitsa nekukurumidza), izvo zvinoita kuti tembiricha yemukati ikwire. Kusangana netembiricha yepamusoro kunogonawo kukonzera kudzikira kwekushanda kwebhatiri, kusanganisira kurasikirwa nesimba. Kazhinji, kurasikirwa nelithium uye kudzoserwa kwezvinhu zvinoshanda patembiricha yepamusoro kunotungamira mukurasikirwa nesimba, uye kurasikirwa nesimba kunokonzerwa nekuwedzera kwekudzivirira kwemukati. Kana tembiricha ikasadzoreka, kupisa kunoitika, izvo mune dzimwe nguva zvinogona kutungamira mukutsva kwega kana kutoputika.
Kuverenga kweQSAR inzira yekuverenga kana yemasvomhu inoshandiswa kuona hukama huripo pakati pebasa rezvipenyu uye hunhu hwemaumbirwo emakomputa. Mamorekuru ese akagadzirwa akagadziriswa uye mamwe hunhu hweQSAR akaverengerwa padanho rePM6. Tafura 3 inonyora mamwe ematsananguro eQSAR akaverengerwa. Mienzaniso yematsananguro akadaro ndeekuti charge, TDM, total energy (E), ionization potential (IP), Log P, uye polarizability (ona Tafura 1 yemafomula ekuona IP neLog P).
Mhedzisiro yekuverenga inoratidza kuti huwandu hwese hwezvimiro zvese zvakadzidzwa izero sezvo zviri muvhu. Pamukana wekutanga wekudyidzana, TDM yeglycerol yaive 2.788 Debye uye 6.840 Debye ye3PVA-(C10) 2Na Alg, nepo TDM values ​​​​dzakawedzerwa kusvika 17.990 Debye, 8.848 Debye, 5.874 Debye, 7.568 Debye uye 12.779 Debye apo 3PVA-(C10) 2Na Alg yakabatana ne1, 2, 3, 4 uye 5 units yeglycerol, zvichiteerana. Kana TDM yakakwira, ndipo panowedzera reactivity yayo nenharaunda.
Simba rose (E) rakaverengerwawo, uye kukosha kweE kweglycerol ne3PVA-(C10)2 NaAlg kwakawanikwa kuri -141.833 eV uye -200092.503 eV, zvichiteerana. Panguva iyi, maumbirwo anomiririra 3PVA-(C10)2 NaAlg anoshanda pamwe chete ne1, 2, 3, 4 uye 5 glycerol units; E inova -996.837, -1108.440, -1238.740, -1372.075 uye -1548.031 eV, zvichiteerana. Kuwedzera huwandu hweglycerol kunotungamira kudzikira kwesimba rose uye nekudaro kuwedzera kwe reactivity. Zvichibva pakuverenga simba rose, zvakagumiswa kuti molekile yemuenzaniso, iyo iri 3PVA-2Na Alg-5 Gly, inoshanda zvakanyanya kupfuura mamwe mamorekuru emuenzaniso. Chiitiko ichi chine chekuita nechimiro chavo. 3PVA-(C10)2NaAlg ine mapoka maviri chete e-COONa, nepo mamwe maumbirwo ane mapoka maviri e-COONa asi ane mapoka akati wandei e-OH, zvinoreva kuti reactivity yavo kune zvakatipoteredza inowedzera.
Pamusoro pezvo, simba reionization (IE) remaumbirwo ese anotariswa muchidzidzo chino. Simba reionization iparamita yakakosha yekuyera reactivity yemuenzaniso wakadzidzwa. Simba rinodiwa kufambisa elektroni kubva panzvimbo imwe yemorekuru kuenda kune infinity rinonzi ionization energy. Rinomiririra mwero weionization (kureva reactivity) yemorekuru. Simba reionization rakakwirira, reactivity yakaderera. Mhedzisiro yeIE ye3PVA-(C10)2NaAlg ichishanda ne1, 2, 3, 4 uye 5 glycerol units yaive -9.256, -9.393, -9.393, -9.248 uye -9.323 eV, zvichiteerana, nepo maIE eglycerol ne3PVA-(C10)2NaAlg aive -5.157 uye -9.341 eV, zvichiteerana. Sezvo kuwedzerwa kweglycerol kwakakonzera kudzikira kweIP value, reactivity yemamorekuru yakawedzera, izvo zvinowedzera kushanda kwePVA/NaAlg/glycerol model molecule mumidziyo yemagetsi.
Tsananguro yechishanu muTafura 3 iLog P, inova iyo logarithm yechikamu chechikamu uye inoshandiswa kutsanangura kana chimiro chiri kudzidzwa chiri hydrophilic kana hydrophobic. Nhamba yeLog P inoratidza molecule inofaya, zvichireva kuti inonyunguduka nyore nyore mumvura uye inonyunguduka zvisina kunaka mu organic solvents. Nhamba yakanaka inoratidza maitiro akasiyana.
Zvichibva pamhedzisiro yakawanikwa, zvinogona kugumiswa kuti maumbirwo ese aya anopfava mumvura, sezvo maLog P values ​​​​awo (3PVA-(C10)2Na Alg − 1Gly, 3PVA-(C10)2Na Alg − 2Gly, 3PVA-(C10)2Na Alg − 3Gly, 3PVA-(C10)2Na Alg − 4Gly uye 3PVA-(C10)2Na Alg − 5Gly) ari -3.537, -5.261, -6.342, -7.423 uye -8.504, zvichiteerana, nepo Log P value yeglycerol iri -1.081 chete uye 3PVA-(C10)2Na Alg iri -3.100 chete. Izvi zvinoreva kuti hunhu hwechimiro chiri kudzidzwa huchachinja sezvo mamorekuru emvura akabatanidzwa muchimiro chacho.
Chekupedzisira, polarizability yezvivakwa zvese inoverengerwawo padanho rePM6 uchishandisa nzira yesemi-empirical. Zvakambotaurwa kare kuti polarizability yezvinhu zvakawanda zvinoenderana nezvinhu zvakasiyana-siyana. Chinhu chakakosha ihuwandu hwechivakwa chiri kudzidzwa. Kune zvese zvivakwa zvine mhando yekutanga yekudyidzana pakati pe3PVA ne2NaAlg (kudyidzana kunoitika kuburikidza neatomu yekabhoni nhamba 10), polarizability inovandudzwa nekuwedzera glycerol. Polarizability inowedzera kubva pa29.690 Å kusvika pa35.076, 40.665, 45.177, 50.239 uye 54.638 Å nekuda kwekudyidzana ne1, 2, 3, 4 uye 5 glycerol units. Saka, zvakaonekwa kuti molekile yemuenzaniso ine polarizability yakanyanya i3PVA-(C10)2NaAlg−5Gly, nepo molekile yemuenzaniso ine polarizability yakaderera iri 3PVA-(C10)2NaAlg, inova 29.690 Å.
Kuongororwa kwetsanangudzo dzeQSAR kwakaratidza kuti chimiro chinomiririra 3PVA-(C10)2NaAlg − 5Gly ndicho chinonyanya kushanda pakubatana kwekutanga kwakarongwa.
Pamusana penzira yechipiri yekudyidzana pakati pePVA trimer neNaAlg dimer, mhedzisiro inoratidza kuti machaji avo akafanana neaya akataurwa muchikamu chapfuura chekubatana kwekutanga. Zvivakwa zvese hazvina chaji yemagetsi, zvinoreva kuti zvese zviri muground state.
Sezvakaratidzwa muTafura 4, TDM values ​​​​(yakaverengerwa paPM6 level) yeTerm 1 Na Alg − 3PVA-Mid 1 Na Alg yakawedzera kubva pa11.581 Debye kusvika pa15.756, 19.720, 21.756, 22.732, 15.507, uye 15.756 apo Term 1 Na Alg − 3PVA-Mid 1 Na Alg yakapindura ne1, 2, 3, 4, 5, uye 6 units yeglycerol. Zvisinei, simba rose rinoderera nekuwedzera kwehuwandu hwemayuniti eglycerol, uye kana Term 1 Na Alg − 3PVA- Mid 1 Na Alg ikabatana nehuwandu hwakati hwemayuniti eglycerol (1 kusvika 6), simba rose i− 996.985, − 1129.013, − 1267.211, − 1321.775, − 1418.964, uye − 1637.432 eV, zvichiteerana.
Pamusana pechipiri wekudyidzana, IP, Log P uye polarizability zvinoverengerwawo padanho rePM6 redzidziso. Nokudaro, vakafunga nezvetsanangudzo nhatu dzine simba kwazvo dzemamorekuru reactivity. Pamaumbirwo anomiririra End 1 Na Alg-3PVA-Mid 1 Na Alg inosangana ne1, 2, 3, 4, 5 uye 6 glycerol units, IP inowedzera kubva pa −9.385 eV kusvika pa −8.946, −8.848, −8.430, −9.537, −7.997 uye −8.900 eV. Zvisinei, kukosha kweLog P kwakaverengerwa kwakaderera nekuda kwekugadzirwa kwepurasitiki kweEnd 1 Na Alg-3PVA-Mid 1 Na Alg neglycerol. Sezvo huwandu hweglycerol huchikwira kubva pa1 kusvika pa6, kukosha kwayo kunova -5.334, -6.415, -7.496, -9.096, -9.861 uye -10.53 pachinzvimbo che -3.643. Pakupedzisira, data re polarizability rakaratidza kuti kuwedzera huwandu hweglycerol kwakaita kuti polarizability yeTerm 1 Na Alg-3PVA-Mid 1 Na Alg iwedzere. Polarizability yemodheru yemuenzaniso Term 1 Na Alg-3PVA-Mid 1 Na Alg yakawedzera kubva pa31.703 Å kusvika pa63.198 Å mushure mekudyidzana nemayuniti matanhatu eglycerol. Zvakakosha kuziva kuti kuwedzera huwandu hweyuniti dzeglycerol muchiitiko chechipiri chekudyidzana kunoitwa kusimbisa kuti pasinei nehuwandu hwakawanda hwemaatomu uye chimiro chakaoma, mashandiro achiri nani nekuwedzera kwehuwandu hweglycerol. Saka, zvinogona kutaurwa kuti modhi yePVA/Na Alg/glycerin iripo inogona kutsiva mabhatiri e lithium-ion zvishoma, asi kutsvagurudza kwakawanda nekuvandudzwa kunodiwa.
Kutsanangura kugona kwekubatana kwenzvimbo kune adsorbate uye kuongorora kudyidzana kwakasiyana pakati pemasisitimu kunoda ruzivo rwemhando yechisungo chiripo pakati pemaatomu maviri, kuoma kwekudyidzana kwepakati pemolecular nemukati memolecular, uye kugoverwa kwehuwandu hwemaelektroni pamusoro ne adsorbent. Kuwanda kwemaelektroni pachikamu chakakosha chebond (BCP) pakati pemaatomu anobatanidzwa kwakakosha pakuongorora simba rebond muQTAIM analysis. Kuwanda kwehuwandu hweelectron charge, kugadzikana kwecovalent uye, kazhinji, kukwira kwehuwandu hwemaelektroni panzvimbo idzi dzinokosha. Uyezve, kana huwandu hwese hwesimba remaelektroni (H(r)) neLaplace charge density (∇2ρ(r)) huri pasi pe0, izvi zvinoratidza kuvapo kwekudyidzana kwecovalent (general). Kune rumwe rutivi, kana ∇2ρ(r) neH(r) zviri kupfuura 0.54, zvinoratidza kuvapo kwekudyidzana kusiri kwecovalent (closed shell) senge weak hydrogen bonds, van der Waals forces uye electrostatic interactions. Ongororo yeQTAIM yakaratidza hunhu hwekudyidzana kusiri kwecovalent muzvimiro zvakadzidzwa sezvakaratidzwa muMifananidzo 7 ne8. Zvichibva pakuongorora, mamorekuru emuenzaniso anomiririra 3PVA − 2Na Alg uye Term 1 Na Alg − 3PVA –Mid 1 Na Alg akaratidza kugadzikana kwakanyanya kupfuura mamorekuru anosangana nemayuniti akasiyana eglycine. Izvi zvinodaro nekuti huwandu hwekudyidzana kusiri kwecovalent hwakanyanya kuwanda muchimiro chealginate senge electrostatic interactions uye hydrogen bonds zvinogonesa alginate kudzikamisa macomposites. Uyezve, zvatakawana zvinoratidza kukosha kwekudyidzana kusiri kwecovalent pakati pe3PVA − 2Na Alg uye Term 1 Na Alg − 3PVA –Mid 1 Na Alg modhi mamorekuru neglycine, zvichiratidza kuti glycine inoita basa rakakosha mukugadzirisa mamiriro ese emagetsi emacomposites.
Kuongororwa kweQTAIM kwemorekuru yemuenzaniso 3PVA − 2NaAlg ichishanda ne (a) 0 Gly, (b) 1 Gly, (c) 2 Gly, (d) 3 Gly, (e) 4 Gly, uye (f) 5Gly.