Matches in SemOpenAlex for { <https://semopenalex.org/work/W2153979410> ?p ?o ?g. }
- W2153979410 endingPage "16" @default.
- W2153979410 startingPage "9" @default.
- W2153979410 abstract "Monoethanolamine (MEA) and mono-n-propanolamine (MPA) molecules were investigated for CO2 binding using Density Functional Theory. MPA was predicted to bind CO2 better than MEA along the bimolecular and trimolecular pathways. The additional CH2 in MPA provided additional polarization to reduce the electrostatic repulsion for the charge-separated zwitterionic intermediates (ZW) as shown in the Polarizable Continuum Model calculations; also became more polar solvent to stabilize ZW. 25% and 50% CO2 loading at 400 K were studied by first-principle molecular dynamic simulations. With including the explicit solvation effect, CO2 in alcoholamines favored a reduced-hydrogen-bonding (HB) environment. The probability of identifying the HB precursors-(MEA)2 and (MPA)2 for the subsequent trimolecular pathway decreased. Moreover, higher CO2 uptake accompanied with more OH⋯N HB, and the lone pairs of N were blocked to CO2. Water also preferred to form intermolecular OH⋯N HB so that the accesses of CO2 were hindered." @default.
- W2153979410 created "2016-06-24" @default.
- W2153979410 creator A5013398188 @default.
- W2153979410 creator A5041812846 @default.
- W2153979410 date "2015-05-01" @default.
- W2153979410 modified "2023-09-25" @default.
- W2153979410 title "A first-principle study of CO2 binding by monoethanolamine and mono-n-propanolamine solutions" @default.
- W2153979410 cites W1964103838 @default.
- W2153979410 cites W1966344752 @default.
- W2153979410 cites W1967909491 @default.
- W2153979410 cites W1971187251 @default.
- W2153979410 cites W1981353016 @default.
- W2153979410 cites W1982952953 @default.
- W2153979410 cites W1983460250 @default.
- W2153979410 cites W1983474142 @default.
- W2153979410 cites W1989060947 @default.
- W2153979410 cites W1989118706 @default.
- W2153979410 cites W1990841746 @default.
- W2153979410 cites W2000456051 @default.
- W2153979410 cites W2000798385 @default.
- W2153979410 cites W2002801864 @default.
- W2153979410 cites W2004889825 @default.
- W2153979410 cites W2014166972 @default.
- W2153979410 cites W2019225864 @default.
- W2153979410 cites W2023271753 @default.
- W2153979410 cites W2036834342 @default.
- W2153979410 cites W2039743054 @default.
- W2153979410 cites W2044591029 @default.
- W2153979410 cites W2058210956 @default.
- W2153979410 cites W2058959676 @default.
- W2153979410 cites W2063972844 @default.
- W2153979410 cites W2069705448 @default.
- W2153979410 cites W2072771188 @default.
- W2153979410 cites W2074117796 @default.
- W2153979410 cites W2076949647 @default.
- W2153979410 cites W2086957099 @default.
- W2153979410 cites W2088932738 @default.
- W2153979410 cites W2112850441 @default.
- W2153979410 cites W2124713270 @default.
- W2153979410 cites W2131139690 @default.
- W2153979410 cites W2136939531 @default.
- W2153979410 cites W2138830031 @default.
- W2153979410 cites W2139214027 @default.
- W2153979410 cites W2140180447 @default.
- W2153979410 cites W2145745093 @default.
- W2153979410 cites W2149037486 @default.
- W2153979410 cites W2155942951 @default.
- W2153979410 cites W2156570927 @default.
- W2153979410 cites W2313111347 @default.
- W2153979410 cites W2315484541 @default.
- W2153979410 cites W2320399531 @default.
- W2153979410 cites W2327680584 @default.
- W2153979410 cites W2330274968 @default.
- W2153979410 cites W2330997040 @default.
- W2153979410 cites W2332512267 @default.
- W2153979410 cites W2615218518 @default.
- W2153979410 cites W4376849730 @default.
- W2153979410 doi "https://doi.org/10.1016/j.chemphys.2015.02.012" @default.
- W2153979410 hasPublicationYear "2015" @default.
- W2153979410 type Work @default.
- W2153979410 sameAs 2153979410 @default.
- W2153979410 citedByCount "3" @default.
- W2153979410 countsByYear W21539794102016 @default.
- W2153979410 countsByYear W21539794102017 @default.
- W2153979410 countsByYear W21539794102019 @default.
- W2153979410 crossrefType "journal-article" @default.
- W2153979410 hasAuthorship W2153979410A5013398188 @default.
- W2153979410 hasAuthorship W2153979410A5041812846 @default.
- W2153979410 hasConcept C112887158 @default.
- W2153979410 hasConcept C121332964 @default.
- W2153979410 hasConcept C1276947 @default.
- W2153979410 hasConcept C132439834 @default.
- W2153979410 hasConcept C139287275 @default.
- W2153979410 hasConcept C147597530 @default.
- W2153979410 hasConcept C147789679 @default.
- W2153979410 hasConcept C148093993 @default.
- W2153979410 hasConcept C152365726 @default.
- W2153979410 hasConcept C166950319 @default.
- W2153979410 hasConcept C178790620 @default.
- W2153979410 hasConcept C185592680 @default.
- W2153979410 hasConcept C205049153 @default.
- W2153979410 hasConcept C2776122248 @default.
- W2153979410 hasConcept C2780471494 @default.
- W2153979410 hasConcept C29705727 @default.
- W2153979410 hasConcept C32909587 @default.
- W2153979410 hasConcept C46000676 @default.
- W2153979410 hasConcept C59593255 @default.
- W2153979410 hasConceptScore W2153979410C112887158 @default.
- W2153979410 hasConceptScore W2153979410C121332964 @default.
- W2153979410 hasConceptScore W2153979410C1276947 @default.
- W2153979410 hasConceptScore W2153979410C132439834 @default.
- W2153979410 hasConceptScore W2153979410C139287275 @default.
- W2153979410 hasConceptScore W2153979410C147597530 @default.
- W2153979410 hasConceptScore W2153979410C147789679 @default.
- W2153979410 hasConceptScore W2153979410C148093993 @default.
- W2153979410 hasConceptScore W2153979410C152365726 @default.
- W2153979410 hasConceptScore W2153979410C166950319 @default.
- W2153979410 hasConceptScore W2153979410C178790620 @default.