scholarly journals Flexibility windows in faujasite with explicit water and methanol extra-framework content

2015 ◽  
Vol 44 (13) ◽  
pp. 5978-5984 ◽  
Author(s):  
Stephen A. Wells ◽  
Ka Ming Leung ◽  
Peter P. Edwards ◽  
Asel Sartbaeva

Geometric simulations reveal limits on flexibility in a zeolite framework (faujasite) with extra-framework methanol and water contents explicitly present.

2019 ◽  
Author(s):  
Anshuman Kumar ◽  
Reinhard Schweitzer-Stenner ◽  
Bryan Wong

In this work, we carry out new time-dependent density functional theory calculations on the cationic tripeptide GAG in implicit and explicit water to determine the transitions that give rise to the observed CD signals of polyproline II and β-strand conformations. Our results reveal a plethora of electronic transitions that are governed by configurational interactions between multiple molecular orbital transitions of comparable energy. We also show that reproducing the CD spectra of polyproline II and β-strand conformations requires the explicit consideration of water molecules. The structure dependence of delocalized occupied orbitals contributes to the experimentally-observed invalidation of Flory’s isolated pair hypothesis.


2019 ◽  
Author(s):  
Anshuman Kumar ◽  
Reinhard Schweitzer-Stenner ◽  
Bryan Wong

In this work, we carry out new time-dependent density functional theory calculations on the cationic tripeptide GAG in implicit and explicit water to determine the transitions that give rise to the observed CD signals of polyproline II and β-strand conformations. Our results reveal a plethora of electronic transitions that are governed by configurational interactions between multiple molecular orbital transitions of comparable energy. We also show that reproducing the CD spectra of polyproline II and β-strand conformations requires the explicit consideration of water molecules. The structure dependence of delocalized occupied orbitals contributes to the experimentally-observed invalidation of Flory’s isolated pair hypothesis.


Author(s):  
Jens Konnerup-Madsen

NOTE: This article was published in a former series of GEUS Bulletin. Please use the original series name when citing this article, for example: Konnerup-Madsen, J. (2001). A review of the composition and evolution of hydrocarbon gases during solidification of the Ilímaussaq alkaline complex, South Greenland. Geology of Greenland Survey Bulletin, 190, 159-166. https://doi.org/10.34194/ggub.v190.5187 _______________ Fluid inclusions in minerals from agpaitic nepheline syenites and hydrothermal veins in the Ilímaussaq complex and in similar agpaitic complexes on the Kola Peninsula, Russia, are dominated by hydrocarbon gases (predominantly methane) and hydrogen. Such volatile compositions differ considerably from those of most other igneous rocks and their formation and entrapment in minerals reflects low oxygen fugacities and a wide range of crystallisation temperatures extending to a low-temperature solidus. Their composition reflects initial low carbon contents and high water contents of the magma resulting in the exsolution of a waterrich CO2–H2O dominated vapour phase. Fractionation of chlorides into the vapour phase results in high salinities and the subsequent development of a heterogeneous vapour phase with a highly saline aqueous-rich fraction and a methane-dominated fraction, with preferential entrapment of the latter, possibly due to different wetting characteristics. The light stable isotope compositions support an abiogenic origin for the hydrocarbons in agpaitic nepheline syenite complexes.


2012 ◽  
Vol 28 (12) ◽  
pp. 983 ◽  
Author(s):  
Weiwei XU ◽  
Qiang LÜ ◽  
Hongjie WU ◽  
Lijun QUAN
Keyword(s):  

1990 ◽  
Vol 54 (2) ◽  
pp. 555-557 ◽  
Author(s):  
Ralph G. Nash ◽  
M. Leroy Beall
Keyword(s):  

2017 ◽  
Author(s):  
Adam Nordling ◽  
◽  
Elizabeth McTaggart ◽  
Elizabeth A. Johnson ◽  
Madison L. Myers ◽  
...  
Keyword(s):  

2017 ◽  
Author(s):  
Elizabeth McTaggart ◽  
◽  
Adam Nordling ◽  
Elizabeth A. Johnson ◽  
Madison L. Myers ◽  
...  

2020 ◽  
Author(s):  
Julia Chen ◽  
◽  
Barbara Ratschbacher ◽  
Barbara Ratschbacher ◽  
Claire E. Bucholz ◽  
...  

1992 ◽  
Vol 57 (4) ◽  
pp. 733-738 ◽  
Author(s):  
Jean L. Bonardet ◽  
M. C. Barrage ◽  
Jack P. Fraissard ◽  
Ludmila Kubelková ◽  
Jana Nováková ◽  
...  

The location of coke formed during conversion of methanol or acetone on HZSM-5 zeolites has been examined using 129-Xe NMR spectroscopy. The results show that the type of reaction and the method of regeneration have great importance for the location of carbonaceous residues inside or outside the zeolite framework.


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