On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores

Autor: Daniel Muñoz-Santiburcio, Dominik Marx

Publikováno v: Nature Communications, Vol 7, Iss 1, Pp 1-9 (2016)

Confined liquids can exhibit very different properties compared with the bulk. Here, the authors show that the migration mechanism of the hydroxide anion in water is greatly affected by bi-dimensional nano-confinement and strongly depends on the widt

Externí odkaz: https://doaj.org/article/2f1bbf516ad54009a729bb640a34570f

Modeling Radiation Damage in Materials Relevant for Exploration and Settlement on the Moon

Autor: E., Koval, Natalia, Bin, Gu, Daniel, Muñoz-Santiburcio, Fabiana, Da Pieve

Publikováno v: Lunar Science-Habitat and Humans

Understanding the effect of radiation on materials is fundamental for space exploration. Energetic charged particles impacting materials create electronic excitations, atomic displacements, and nuclear fragmentation. Monte Carlo particle transport si

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86336d6587650ac3d7c74ddb6645ac40
https://doi.org/10.5772/intechopen.102808

Solvation-Enhanced Oxygen Activation at Gold/Titania Nanocatalysts

Autor: Niklas Siemer, Dominik Marx, Daniel Muñoz-Santiburcio

Publikováno v: ACS Catalysis. 10:8530-8534

The precise impact of solvation in heterogeneously catalyzed reactions in aqueous solution still remains unclear. Using ab initio simulations where all system components, notably all water molecule...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::66c06f4097d7bb8f0bbe3096c69f18d2
https://doi.org/10.1021/acscatal.0c01326

Bragg's additivity rule and core and bond model studied by real-time TDDFT electronic stopping simulations: The case of water vapor

Autor: Fabrizio Cleri, Bin Gu, Emilio Artacho, Jorge Kohanoff, Fabiana Da Pieve, Daniel Muñoz-Santiburcio

Publikováno v: Radiation Physics and Chemistry
Radiation Physics and Chemistry, 2022, 193, pp.109961. ⟨10.1016/j.radphyschem.2022.109961⟩
Gu, B, Muñoz-Santiburcio, D, Da Pieve, F, Cleri, F, Artacho, E & Kohanoff, J 2022, ' Bragg's additivity rule and core and bond model studied by real-time TDDFT electronic stopping simulations: The case of water vapor ', Radiation Physics and Chemistry, vol. 193, 109961 . https://doi.org/10.1016/j.radphyschem.2022.109961
Radiation Physics and Chemistry, 2022-04, Vol. 193
Archivo Digital UPM
Universidad Politécnica de Madrid

The electronic stopping power ($S_e$) of water vapor (H$_2$O), hydrogen (H$_2$) and oxygen (O$_2$) gases for protons in a broad range of energies, centered in the Bragg peak, was calculated using real-time time-dependent density functional theory (rt

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f638b4554fe3439fcd3d8532854cad0
https://hal.science/hal-03612745

Nanoconfined Water within Graphene Slit Pores Adopts Distinct Confinement-Dependent Regimes

Autor: Dominik Marx, Daniel Muñoz-Santiburcio, Sergi Ruiz-Barragan

Publikováno v: The Journal of Physical Chemistry Letters. 10:329-334

In view of the increasing importance of nanoconfined aqueous solutions for various technological applications, it has become necessary to understand how strong confinement affects the properties of water at the level of molecular and even electronic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::216782df90933f8bbbc26c8fd747dc55
https://doi.org/10.1021/acs.jpclett.8b03530