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 —

15 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.

61	M. Lass, T. Kenter, C. Plessl, M. Brehm: "Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations" Entropy 2024, 26 (4)*, 322. (1 citations, DOI `10.3390/e26040322` ) ⭳Bib
54	R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam: "Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF₄ Molten Salt" JACS Au 2022, 2 (12), 2693–2702. (33 citations, DOI `10.1021/jacsau.2c00526` ) ⭳Bib
53	T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner: "Cluster Analysis in Liquids: A Novel Tool in TRAVIS" J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (17 citations, DOI `10.1021/acs.jcim.2c01244` ) ⭳Bib
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. (21 citations, 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. (49 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. (15 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. (46 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. (21 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. (8 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. (115 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. (122 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. (51 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. (91 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. (71 citations*, DOI `10.1039/C1CP21550G` ) ⭳Bib