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 —

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

The numbers in front of the articles below refer to the full chronological publication list.

50	A. Triolo, M. E. Di Pietro, A. Mele, F. Lo Celso, M. Brehm, V. Di Lisio, A. Martinelli, P. Chater, O. Russina: "Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent" J. Chem. Phys. 2021, 154, 244501. (DOI 10.1063/5.0054048 ) ⭳Bib
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. (2 citations, 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. (8 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. (18 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. (14 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. (66 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. (64 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. (34 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. (75 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. (63 citations, DOI 10.1039/C1CP21550G ) ⭳Bib