Unimolecular Decomposition Reactions of Picric Acid and Its Methylated Derivatives─A DFT Study

Autor: Kristine Wiik, Ida-Marie Høyvik, Erik Unneberg, Tomas Lunde Jensen, 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

Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations

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)

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

Kinetics of Zeolite Dealumination: Insights from H-SSZ-13

Autor: Ole Swang, Malte Nielsen, Hanne Falsig, Pablo Beato, Stian Svelle, Rasmus Y. Brogaard

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

Desilication of SAPO-34: Reaction Mechanisms from Periodic DFT Calculations

Autor: Torstein Fjermestad, Ole Swang, Stian Svelle

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

Mechanistic Comparison of the Dealumination in SSZ-13 and the Desilication in SAPO-34

Autor: Ole Swang, Stian Svelle, Torstein Fjermestad

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