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Self Organization and Microheterogeneity

Self Organization and Microheterogeneity

I was involved in many studies on self organization and microheterogeneity in complex liquid systems. Those include lipid bilayers, deep-eutectic solvents (DES), mixtures of ionic liquids, and low-polarity water shells around TEMPO radicals. In 2015, I have developed the Voronoi-based domain analysis method, which enables to study microheterogeneity from MD simulations in great detail.



— Related Publications —

10 of my publications are related to self organization and microheterogeneity:

33U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger:
"Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures"
Phys. Chem. Chem. Phys. 2018, 20, 29591–29600.     (6 citations, DOI 10.1039/C8CP04912B ) ⭳Bib
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32S. Pylaeva, M. Brehm, D. Sebastiani:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects"
Sci. Rep. 2018, 8, 13626.     (12 citations, DOI 10.1038/s41598-018-31935-z ) ⭳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
28C. Peschel, M. Brehm, D. Sebastiani:
"Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)"
Polymers 2017, 9 (9), 445.     (2 citations, DOI 10.3390/polym9090445 ) ⭳Bib
Open Access
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
22M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner:
"Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids"
ChemPhysChem 2015, 16 (15), 3271–3277.     (59 citations, DOI 10.1002/cphc.201500471 ) ⭳Bib
21O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner:
"Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures"
ChemPhysChem 2015, 16 (15), 3325–3333.     (56 citations, DOI 10.1002/cphc.201500473 ) ⭳Bib
Open Access
13M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner:
"Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2"
Z. Phys. Chem. 2013, 227, 177–203.     (30 citations, DOI 10.1524/zpch.2012.0327 ) ⭳Bib
10M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner:
"On the Ideality of Binary Mixtures of Ionic Liquids"
Phys. Chem. Chem. Phys. 2012, 14, 13204–13215.     (73 citations, DOI 10.1039/C2CP41926B ) ⭳Bib
4M. Brüssel, M. Brehm, T. Voigt, B. Kirchner:
"Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids"
Phys. Chem. Chem. Phys. 2011, 13, 13617–13620.     (58 citations, DOI 10.1039/C1CP21550G ) ⭳Bib