Matches in SemOpenAlex for { <https://semopenalex.org/work/W1976965006> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W1976965006 endingPage "369" @default.
- W1976965006 startingPage "357" @default.
- W1976965006 abstract "The sorption mechanisms and complex formation between humic acid (HA) and a successively increasing number of diethyl phthalate (DEP) molecules have been studied theoretically using molecular mechanics, the number (n) of DEP molecules being varied from 1 to 30. The energy components of the single HA x nDEP complexes have been used as explanatory variables in a principal component analysis for exploring the presence of similarities/dissimilarities in the energetic properties of the individual xenobiotic complexes. The sorption can be explained in terms of a two-step mechanism. Absorption takes place as long as the host humic acid structure offers (a) enough internal docking space and (b) favorable interactions (energy release) with the guest molecule. This takes place for up to 7 DEP molecules. Further increase in the number to 30 DEP molecules will, due to the lack of free available internal voids, lead to surface controlled adsorption. The two-step sorption process apparently results in (a) a linear increase in energy gain by DEP bonds, and similarly (b) a constant incremental rise in molecular properties of the complexes such as volume and surface area. Three outstanding observations emerge: (1) Structural features at the atomic level (nanochemistry), such as partial atomic charges and high aromaticity of the humic acid, are observed to be dominating the intermolecular interactions in the complexes at the specific sorption sites. (2) Torsional relief and favorable changes in bonding energy also prevail for the growing complex. The latter indicates both the structural flexibility of the HA host and the stabilizing effect of DEP on the complex, by filling of the voids within the HA molecule. (3) The intermolecular forces are described mainly by hydrogen bonds (electrostatic energy) and interactions between dipole-dipole, such as carboxylic functions and uncharged moieties such as aromatic rings (van der Waals energy)." @default.
- W1976965006 created "2016-06-24" @default.
- W1976965006 creator A5005437772 @default.
- W1976965006 creator A5054058782 @default.
- W1976965006 creator A5071588190 @default.
- W1976965006 date "2001-10-01" @default.
- W1976965006 modified "2023-10-17" @default.
- W1976965006 title "Humic complexes of diethyl phthalate: molecular modelling of the sorption process" @default.
- W1976965006 cites W1523983024 @default.
- W1976965006 cites W1977421309 @default.
- W1976965006 cites W1982305208 @default.
- W1976965006 cites W1988236596 @default.
- W1976965006 cites W1990379230 @default.
- W1976965006 cites W1991461892 @default.
- W1976965006 cites W1999994029 @default.
- W1976965006 cites W2026765309 @default.
- W1976965006 cites W2055122915 @default.
- W1976965006 cites W2060766597 @default.
- W1976965006 cites W2062414000 @default.
- W1976965006 cites W2069725493 @default.
- W1976965006 cites W2084591838 @default.
- W1976965006 cites W2119771658 @default.
- W1976965006 cites W2481419447 @default.
- W1976965006 cites W2494149052 @default.
- W1976965006 cites W2494409022 @default.
- W1976965006 cites W3022976220 @default.
- W1976965006 cites W4237007680 @default.
- W1976965006 cites W4238300349 @default.
- W1976965006 doi "https://doi.org/10.1016/s0045-6535(00)00590-7" @default.
- W1976965006 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11592426" @default.
- W1976965006 hasPublicationYear "2001" @default.
- W1976965006 type Work @default.
- W1976965006 sameAs 1976965006 @default.
- W1976965006 citedByCount "34" @default.
- W1976965006 countsByYear W19769650062012 @default.
- W1976965006 countsByYear W19769650062014 @default.
- W1976965006 countsByYear W19769650062015 @default.
- W1976965006 countsByYear W19769650062016 @default.
- W1976965006 countsByYear W19769650062018 @default.
- W1976965006 countsByYear W19769650062019 @default.
- W1976965006 countsByYear W19769650062020 @default.
- W1976965006 crossrefType "journal-article" @default.
- W1976965006 hasAuthorship W1976965006A5005437772 @default.
- W1976965006 hasAuthorship W1976965006A5054058782 @default.
- W1976965006 hasAuthorship W1976965006A5071588190 @default.
- W1976965006 hasConcept C127413603 @default.
- W1976965006 hasConcept C147597530 @default.
- W1976965006 hasConcept C150394285 @default.
- W1976965006 hasConcept C159467904 @default.
- W1976965006 hasConcept C166950319 @default.
- W1976965006 hasConcept C178790620 @default.
- W1976965006 hasConcept C185592680 @default.
- W1976965006 hasConcept C2776481364 @default.
- W1976965006 hasConcept C2780560099 @default.
- W1976965006 hasConcept C2780965034 @default.
- W1976965006 hasConcept C2781005124 @default.
- W1976965006 hasConcept C32909587 @default.
- W1976965006 hasConcept C42360764 @default.
- W1976965006 hasConcept C58445606 @default.
- W1976965006 hasConcept C8010536 @default.
- W1976965006 hasConceptScore W1976965006C127413603 @default.
- W1976965006 hasConceptScore W1976965006C147597530 @default.
- W1976965006 hasConceptScore W1976965006C150394285 @default.
- W1976965006 hasConceptScore W1976965006C159467904 @default.
- W1976965006 hasConceptScore W1976965006C166950319 @default.
- W1976965006 hasConceptScore W1976965006C178790620 @default.
- W1976965006 hasConceptScore W1976965006C185592680 @default.
- W1976965006 hasConceptScore W1976965006C2776481364 @default.
- W1976965006 hasConceptScore W1976965006C2780560099 @default.
- W1976965006 hasConceptScore W1976965006C2780965034 @default.
- W1976965006 hasConceptScore W1976965006C2781005124 @default.
- W1976965006 hasConceptScore W1976965006C32909587 @default.
- W1976965006 hasConceptScore W1976965006C42360764 @default.
- W1976965006 hasConceptScore W1976965006C58445606 @default.
- W1976965006 hasConceptScore W1976965006C8010536 @default.
- W1976965006 hasIssue "3" @default.
- W1976965006 hasLocation W19769650061 @default.
- W1976965006 hasLocation W19769650062 @default.
- W1976965006 hasOpenAccess W1976965006 @default.
- W1976965006 hasPrimaryLocation W19769650061 @default.
- W1976965006 hasRelatedWork W1976965006 @default.
- W1976965006 hasRelatedWork W2088642833 @default.
- W1976965006 hasRelatedWork W2315554838 @default.
- W1976965006 hasRelatedWork W2321097186 @default.
- W1976965006 hasRelatedWork W2538732445 @default.
- W1976965006 hasRelatedWork W2894916357 @default.
- W1976965006 hasRelatedWork W2914603727 @default.
- W1976965006 hasRelatedWork W3196762527 @default.
- W1976965006 hasRelatedWork W4293064214 @default.
- W1976965006 hasRelatedWork W4321135499 @default.
- W1976965006 hasVolume "45" @default.
- W1976965006 isParatext "false" @default.
- W1976965006 isRetracted "false" @default.
- W1976965006 magId "1976965006" @default.
- W1976965006 workType "article" @default.