Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Marie-Madeleine Walz"'
Publikováno v:
Communications Chemistry, Vol 4, Iss 1, Pp 1-10 (2021)
Molten salt electrolytes are widely used in energy storage and conversion, but our understanding of conductivity trends remains incomplete. Here, computational approaches are used to determine ionic electrical mobilities, local structures, and kineti
Externí odkaz:
https://doaj.org/article/ed06946aef3b4087b37bbb2a86bc7aa8
Publikováno v:
Journal of Chemical Information and Modeling. 63:412-431
Publikováno v:
ACS Physical Chemistry Au. 3:84-93
Force fields (FF) for molecular simulation have been under development for more than half a century. As with any predictive model, rigorous testing and comparisons of models critically depends on the availability of standardized datasets and benchmar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b058719964639fcd866d5ce132c98f50
https://doi.org/10.26434/chemrxiv-2022-ggzd3
https://doi.org/10.26434/chemrxiv-2022-ggzd3
Publikováno v:
The Journal of Physical Chemistry C. 123:25596-25602
The strongly increased use of molten salts in the energy industry necessitates knowledge of their physicochemical properties on a microscopic scale to guide the development of new technology. Here, ...
Publikováno v:
Physical Chemistry Chemical Physics. 21:18516-18524
The renewed interest in molten salts in the energy industry fuels the need of a thorough understanding of their physicochemical properties. Alkali halide melts are perhaps the simplest ionic liquids, but they are used as electrolytes in batteries or
Accurate prediction of fundamental properties such as melting points using direct physical simulation is challenging. Here, we investigate the melting point (T-m) of alkali halides that are often considered to be the simplest category of salts. Popul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8d715eb87b36428d083f49cddc2ffcf
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-397939
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-397939
Autor:
Gunnar Öhrwall, Jan-Erik Rubensson, Victor Ekholm, Nicklas Bjärnhall Prytz, Josephina Werner, Olle Björneholm, Carl Caleman, Marie-Madeleine Walz
Publikováno v:
Physical chemistry, chemical physics 20(42), 27185-27191 (2018). doi:10.1039/C8CP04525A
Physical chemistry, chemical physics 20(42), 27185 - 27191 (2018). doi:10.1039/C8CP04525A
Surface affinity, orientation and ion pairing are investigated in mixed and single solute systems of aqueous sodium hexanoate and hexylammonium chloride. T
Surface affinity, orientation and ion pairing are investigated in mixed and single solute systems of aqueous sodium hexanoate and hexylammonium chloride. T
A longstanding goal of computational chemistry is to predict the state of materials in all phases with a single model. This is particularly relevant for materials that are difficult or dangerous to handle or compounds that have not yet been created.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7869643eaf0f6de4a39f39f296f65302
https://doi.org/10.26434/chemrxiv.7057874.v1
https://doi.org/10.26434/chemrxiv.7057874.v1
Autor:
Olle Björneholm, Carl Caleman, Delphine Kawecki, Isaak Unger, Marie Madeleine Walz, Victor Ekholm, Nønne L. Prisle, Corina Valtl, Josephina Werner, Ingmar Persson, Clara-Magdalena Saak, Gunnar Öhrwall
Publikováno v:
Physical chemistry, chemical physics 20(36), 23281-23293 (2018). doi:10.1039/C8CP01898G
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 20(36), 23281 - 23293 (2018). doi:10.1039/C8CP01898G
Acid–base equilibria of carboxylic acids and alkyl amines in the aqueous surface region were studied using surface-sensitive X-ray photoelectron spectros
Acid–base equilibria of carboxylic acids and alkyl amines in the aqueous surface region were studied using surface-sensitive X-ray photoelectron spectros
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49575ab957ba2c2534bcb72b7d9598ad
https://bib-pubdb1.desy.de/record/417948
https://bib-pubdb1.desy.de/record/417948