Matches in SemOpenAlex for { <https://semopenalex.org/work/W4211099096> ?p ?o ?g. }
Showing items 1 to 76 of
76
with 100 items per page.
- W4211099096 endingPage "253" @default.
- W4211099096 startingPage "253" @default.
- W4211099096 abstract "Amylum is one of the polysaccharides developed into biodegradable plastic bags. However, amylum-based plastics are easily damaged due to their low mechanical strength and hydrophilic properties. Cellulose is used as a support material in amylum-based plastics to increase strength and reduce water damage. This study investigated the molecular interactions between amylum and cellulose computationally. The minimum interaction energy of amylum and cellulose was calculated using in silico modeling using the Density Functional Theory (DFT) method. The B3LYP function and the basis set 6-31++g** were used in the calculations. Simultaneously, D3 Grimme dispersion correction was used as the effect of water solvent in the measures. The results obtained from this study were the interaction energy of amylum and cellulose of –29.8 kcal/mol. The HOMO-LUMO energy gap of the cellulose-amylum complex was lower than cellulose, indicating that the cellulose-amylum complex was more reactive and bonded to each other. Analysis of Natural Bond Orbital (NBO), Quantum Theory Atom in Molecule (QTAIM), Reduced Density Gradient (RDG), Non-covalent Interaction Index (NCI), and Intrinsic Bond Strength Index (IBSI) showed that the cellulose-amylum complex had weak to medium intermolecular bonds. The hydrogen bond at O61···H48 was the strongest in the complex. All data show that cellulose and amylum could interact through non-covalent bonds." @default.
- W4211099096 created "2022-02-13" @default.
- W4211099096 creator A5025386722 @default.
- W4211099096 creator A5051976609 @default.
- W4211099096 creator A5073115453 @default.
- W4211099096 creator A5073615492 @default.
- W4211099096 creator A5075886489 @default.
- W4211099096 date "2022-01-20" @default.
- W4211099096 modified "2023-10-03" @default.
- W4211099096 title "Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose" @default.
- W4211099096 doi "https://doi.org/10.22146/ijc.69241" @default.
- W4211099096 hasPublicationYear "2022" @default.
- W4211099096 type Work @default.
- W4211099096 citedByCount "4" @default.
- W4211099096 countsByYear W42110990962022 @default.
- W4211099096 countsByYear W42110990962023 @default.
- W4211099096 crossrefType "journal-article" @default.
- W4211099096 hasAuthorship W4211099096A5025386722 @default.
- W4211099096 hasAuthorship W4211099096A5051976609 @default.
- W4211099096 hasAuthorship W4211099096A5073115453 @default.
- W4211099096 hasAuthorship W4211099096A5073615492 @default.
- W4211099096 hasAuthorship W4211099096A5075886489 @default.
- W4211099096 hasBestOaLocation W42110990961 @default.
- W4211099096 hasConcept C112887158 @default.
- W4211099096 hasConcept C130188946 @default.
- W4211099096 hasConcept C147597530 @default.
- W4211099096 hasConcept C152365726 @default.
- W4211099096 hasConcept C159467904 @default.
- W4211099096 hasConcept C166950319 @default.
- W4211099096 hasConcept C178790620 @default.
- W4211099096 hasConcept C180577832 @default.
- W4211099096 hasConcept C185592680 @default.
- W4211099096 hasConcept C188027245 @default.
- W4211099096 hasConcept C22499117 @default.
- W4211099096 hasConcept C2779251873 @default.
- W4211099096 hasConcept C32909587 @default.
- W4211099096 hasConcept C529335014 @default.
- W4211099096 hasConcept C63385615 @default.
- W4211099096 hasConcept C8010536 @default.
- W4211099096 hasConceptScore W4211099096C112887158 @default.
- W4211099096 hasConceptScore W4211099096C130188946 @default.
- W4211099096 hasConceptScore W4211099096C147597530 @default.
- W4211099096 hasConceptScore W4211099096C152365726 @default.
- W4211099096 hasConceptScore W4211099096C159467904 @default.
- W4211099096 hasConceptScore W4211099096C166950319 @default.
- W4211099096 hasConceptScore W4211099096C178790620 @default.
- W4211099096 hasConceptScore W4211099096C180577832 @default.
- W4211099096 hasConceptScore W4211099096C185592680 @default.
- W4211099096 hasConceptScore W4211099096C188027245 @default.
- W4211099096 hasConceptScore W4211099096C22499117 @default.
- W4211099096 hasConceptScore W4211099096C2779251873 @default.
- W4211099096 hasConceptScore W4211099096C32909587 @default.
- W4211099096 hasConceptScore W4211099096C529335014 @default.
- W4211099096 hasConceptScore W4211099096C63385615 @default.
- W4211099096 hasConceptScore W4211099096C8010536 @default.
- W4211099096 hasIssue "1" @default.
- W4211099096 hasLocation W42110990961 @default.
- W4211099096 hasLocation W42110990962 @default.
- W4211099096 hasOpenAccess W4211099096 @default.
- W4211099096 hasPrimaryLocation W42110990961 @default.
- W4211099096 hasRelatedWork W1548038933 @default.
- W4211099096 hasRelatedWork W1985377401 @default.
- W4211099096 hasRelatedWork W2019495378 @default.
- W4211099096 hasRelatedWork W2763956563 @default.
- W4211099096 hasRelatedWork W2766052992 @default.
- W4211099096 hasRelatedWork W2903516833 @default.
- W4211099096 hasRelatedWork W2922134470 @default.
- W4211099096 hasRelatedWork W3151894267 @default.
- W4211099096 hasRelatedWork W4280531871 @default.
- W4211099096 hasRelatedWork W4317639029 @default.
- W4211099096 hasVolume "22" @default.
- W4211099096 isParatext "false" @default.
- W4211099096 isRetracted "false" @default.
- W4211099096 workType "article" @default.