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 —

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

46	A. Triolo, F. Lo Celso, M. Brehm, V. Di Lisio, O. Russina: "Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization" J. Mol. Liq. 2021, 331, 115750. (DOI 10.1016/j.molliq.2021.115750 ) ⭳Bib
33	U. 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
32	S. Pylaeva, M. Brehm, D. Sebastiani: "Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects" Sci. Rep. 2018, 8, 13626. (17 citations, DOI 10.1038/s41598-018-31935-z ) ⭳Bib
31	M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate" J. Chem. Phys. 2018, 148, 193802. (13 citations, DOI 10.1063/1.5010342 ) ⭳Bib
28	C. 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
27	M. 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
22	M. 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. (62 citations, DOI 10.1002/cphc.201500471 ) ⭳Bib
21	O. 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. (60 citations, DOI 10.1002/cphc.201500473 ) ⭳Bib
13	M. 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. (33 citations, DOI 10.1524/zpch.2012.0327 ) ⭳Bib
10	M. 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. (74 citations, DOI 10.1039/C2CP41926B ) ⭳Bib
4	M. 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. (60 citations, DOI 10.1039/C1CP21550G ) ⭳Bib