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| 001 | 903148 | ||
| 005 | 20240712113037.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.jpcb.0c10005 |2 doi |
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| 100 | 1 | _ | |a Jung, David |0 P:(DE-Juel1)172007 |b 0 |
| 245 | _ | _ | |a Monolayer Structures of Supramolecular Antagonistic Salt Aggregates |
| 260 | _ | _ | |a Washington, DC |c 2021 |b Soc. |
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| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a 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. |
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| 700 | 1 | _ | |a Harting, Jens |0 P:(DE-Juel1)167472 |b 1 |e Corresponding author |
| 700 | 1 | _ | |a Sega, Marcello |0 P:(DE-Juel1)174533 |b 2 |
| 773 | _ | _ | |a 10.1021/acs.jpcb.0c10005 |g Vol. 125, no. 9, p. 2351 - 2359 |0 PERI:(DE-600)2006039-7 |n 9 |p 2351 - 2359 |t The journal of physical chemistry |v 125 |y 2021 |x 1089-5647 |
| 856 | 4 | _ | |y OpenAccess |z StatID:(DE-HGF)0510 |u https://juser.fz-juelich.de/record/903148/files/Monolayer%20Structures%20of%20Supramolecular%20Antagonistic%20Salt%20Aggregates.pdf |
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