Logo

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 —

14 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.

54R. 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.     (DOI  10.1021/jacsau.2c00526 ) ⭳Bib
Open Access
53T. 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.     (DOI  10.1021/acs.jcim.2c01244 ) ⭳Bib
50A. 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.     (6 citations,  DOI  10.1063/5.0054048 ) ⭳Bib
Open Access
46A. 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.     (25 citations,  DOI  10.1016/j.molliq.2021.115750 ) ⭳Bib
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.     (11 citations,  DOI  10.1039/C8CP04912B ) ⭳Bib
Cover Art
32S. Pylaeva, M. Brehm, D. Sebastiani*:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects"
Sci. Rep. 2018, 8, 13626.     (28 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.     (15 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.     (1 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.     (87 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.     (88 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.     (42 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.     (80 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.     (65 citations,  DOI  10.1039/C1CP21550G ) ⭳Bib