Interfaces and Proton / Ion Transport

Interfaces and Ion Transport

I have contributed to several studies on solid state surfaces, liquid interfaces, and evaporation processes. Apart from that, I was involved in the EU-funded FP7 MODERN project, which aimed at studying and modeling the toxicity of metal and metal oxide nanoparticles. I am experienced with computing adsorption energies and entropies as well as electronic surface properties such as the band structure.

Furthermore, I contribute to the development of Markov models for proton and ion transport in solid state materials, which allow for the accurate description of these conduction processes in inhomogeneous (non-ideal) and amorphous systems up to the micrometer and microsecond scale. This is highly relevant for the re­search on new membrane materials for high temperature fuel cells, or for develop­ing solid electrolytes for batteries.

— Related Publications —

7 of my publications are related to interfaces and proton / ion transport:

39C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani:
"Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale"
J. Chem. Phys. 2020, 152 (16), 164110.     (DOI 10.1063/5.0002167 ) ⭳Bib
38C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani:
"Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations"
J. Chem. Phys. 2020, 152 (11), 114114.     (1 citations, DOI 10.1063/1.5140635 ) ⭳Bib
37L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra:
"From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth"
Nanoscale 2020, 12, 3834–3845.     (2 citations, DOI 10.1039/C9NR06592J ) ⭳Bib
Open Access
31M. Brehm, D. Sebastiani:
"Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate"
J. Chem. Phys. 2018, 148, 193802.     (12 citations, DOI 10.1063/1.5010342 ) ⭳Bib
29M. Brehm, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, P. Burk, T. Tamm, K. Tämm, S. Pokhrel, L. Mädler, A. Kahru, V. Aruoja, M. Sihtmäe, J. Scott-Fordsmand, P. B. Sorensen, L. Escorihuela, C. P. Roca, A. Fernández, F. Giralt, R. Rallo:
"An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project."
Adv. Exp. Med. Biol. 2017, 947, 257–301.     (4 citations, DOI 10.1007/978-3-319-47754-1_9 ) ⭳Bib
27M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani:
"Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers"
J. Phys. Chem. B 2017, 121 (35), 8311–8321.     (4 citations, DOI 10.1021/acs.jpcb.7b06520 ) ⭳Bib
15F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate"
Phys. Chem. Chem. Phys. 2013, 15, 18424–18436.     (21 citations, DOI 10.1039/C3CP52966E ) ⭳Bib