TY  - JOUR
AU  - Jung, David
AU  - Harting, Jens
AU  - Sega, Marcello
TI  - Monolayer Structures of Supramolecular Antagonistic Salt Aggregates
JO  - The journal of physical chemistry  / B
VL  - 125
IS  - 9
SN  - 1089-5647
CY  - Washington, DC
PB  - Soc.
M1  - FZJ-2021-04872
SP  - 2351 - 2359
PY  - 2021
AB  - The speculated presence of monomolecular lamellae of antagonisticsalts in oil−water mixtures has left several open questions besides theirhypothetical existence, including their microscopic structure and stabilizationmechanism. Here, we simulate the spontaneous formation of supramolecularaggregates of the antagonistic salt sodium tetraphenylborate (NaBPh4) in waterand 3-methylpyridine (3-MP) at the atomistic level. We show that, indeed, thelamellae are formed by a monomolecular layer of the anion, enveloped by 3-MPand hydrated sodium counterions. To understand which thermodynamic forcesdrive the aggregation, we compare the full-atomistic model with a simplified onefor the salt and show that the strong hydrophobic effect granted by the largeexcluded volume of the anion, together with electrostatic repulsion, suffice to explain the stability of the monomolecular lamellae.
LB  - PUB:(DE-HGF)16
C6  - 33634691
UR  - <Go to ISI:>//WOS:000629167300018
DO  - DOI:10.1021/acs.jpcb.0c10005
UR  - https://juser.fz-juelich.de/record/903148
ER  -