Zobrazeno 1 - 10
of 100
pro vyhledávání: '"Ole Swang"'
Publikováno v:
Journal of Physical Chemistry A
To handle energetic materials safely, it is important to have knowledge about their sensitivity. Density functional theory (DFT) has proven a valuable tool in the study of energetic materials, and in the current work, DFT is employed study the therma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5635d8fd2c8490b45799c9bfb921a731
https://pubmed.ncbi.nlm.nih.gov/35472276
https://pubmed.ncbi.nlm.nih.gov/35472276
Autor:
Tomas Lunde Jensen, John F. Moxnes, Jasmina Hafizovic Cavka, Eirin Langseth, Richard H. Heyn, Erik Unneberg, Bjørnar Arstad, Anna Lind, Ole Swang, Tor E. Kristensen
Publikováno v:
Materials Chemistry and Physics. 226:220-225
The potential impregnation of Al(0) nanoparticles in the pores of three different metal-organic frameworks (MOFs), MIL-53-Al, HKUST-1, and UiO-67, was investigated through the suspension of the MOFs in AlH3·NMe2Et (1), followed by filtration, toluen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6784cf14fa4599e54f229ca9337d9478
https://doi.org/10.1016/j.matchemphys.2019.01.009
https://doi.org/10.1016/j.matchemphys.2019.01.009
Autor:
Ingeborg-Helene Svenum, Ole Swang, Daniel Höche, Inga Gudem Ringdalen, Francesca Lønstad Bleken, Jesper Friis
Publikováno v:
Cement and Concrete Research
Svenum, I.; Ringdalen, I.; Bleken, F.; Friis, J.; Höche, D.; Swang, O.: Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations. In: Cement and Concrete Research : an International Journal . Vol. 129 (2020) 105965. (DOI: /10.1016/j.cemconres.2019.105965)
Svenum, I.; Ringdalen, I.; Bleken, F.; Friis, J.; Höche, D.; Swang, O.: Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations. In: Cement and Concrete Research : an International Journal . Vol. 129 (2020) 105965. (DOI: /10.1016/j.cemconres.2019.105965)
The structure of Calcium-Silicate-Hydrate (C-S-H) and the effect of variations in its water content have been investigated using density functional theory (DFT) calculations. Trends for calculated densities as a function of hydration are in good agre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::820a91efb264850765f458c0369a356a
Publikováno v:
Journal of Physical Chemistry C
Phosphoric acid anodization (PAA) is a candidate for replacement of toxic chromates during the surface treatment of aluminum prior to gluing in the aerospace industry. During PAA, a layer of AlPO4 forms on top of the alumina layer. We apply density f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27e456d570792a698d5bd427e02c315f
https://hdl.handle.net/11250/2685109
https://hdl.handle.net/11250/2685109
Publikováno v:
ACS Catalysis. 5:7131-7139
When zeolite catalysts are subjected to steam at high temperatures, a permanent loss of activity happens, because of the loss of aluminum from the framework. This dealumination is a complex process involving the hydrolysis of four Al–O bonds. This
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f27dd1354a6c3b2b4d5a8456303004c6
https://doi.org/10.1021/acscatal.5b01496
https://doi.org/10.1021/acscatal.5b01496
Publikováno v:
The Journal of Physical Chemistry C. 119:2086-2095
With the aim of understanding the Si island formation in SAPO-34, we have carried out a computational mechanistic study. Briefly, the Si island formation in SAPO-34 is explained by three successive reactions. First, the framework Si atom is removed f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a32f95b6a8021e8ac5da77b32e6c32e
https://doi.org/10.1021/jp510845z
https://doi.org/10.1021/jp510845z
Publikováno v:
The Journal of Physical Chemistry C. 119:2073-2085
With the aim of understanding the desilication of SAPO-34, we compared three different reaction mechanisms for the hydrolysis of framework silicon by use of density functional theory (DFT) calculations. All three mechanisms are characterized by stepw
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::805439a1ef8e478c0d628b9f02cc5119
https://doi.org/10.1021/jp510844v
https://doi.org/10.1021/jp510844v
Autor:
Margaret L. Scheuermann, David W. Boyce, Kyle A. Grice, Werner Kaminsky, Stefan Stoll, William B. Tolman, Ole Swang, Karen I. Goldberg
Publikováno v:
Angewandte Chemie. 126:6610-6613
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::deb5b88430fc21098f1d9078271a6f07
https://doi.org/10.1002/ange.201402484
https://doi.org/10.1002/ange.201402484
Publikováno v:
The Journal of Physical Chemistry C. 117:13442-13451
With the purpose of understanding the behavior of aluminosilicate zeolites and silicoaluminophosphates (SAPOs) in the presence of steam, we carried out a computational density functional theory (DFT) study on the desilication of SAPO-34. The mechanis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3aee0f142c9182a3df56a7a8ca8363aa
https://doi.org/10.1021/jp4028468
https://doi.org/10.1021/jp4028468
Autor:
Karl Petter Lillerud, Terje Fuglerud, Jasmina Hafizovic Cavka, Ole Swang, Arne Grønvold, David S. Wragg, Mahsa Zokaie
Publikováno v:
Microporous and Mesoporous Materials. 165:1-5
We have investigated the mechanism of anisotropic changes in the unit cell dimensions of SAPO-34 during the methanol-to-olefin (MTO) process. Retained hydrocarbon analysis was employed to quantify the amount of coke in the cages of thermally quenched
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9efd83f277d66090268f0cb7b7919f69
https://doi.org/10.1016/j.micromeso.2012.07.054
https://doi.org/10.1016/j.micromeso.2012.07.054