2005/07/31 by Dietmar Paschek, Alfons Geiger, Momo Jeufack Herve +2
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Molecular spectroscopy and chirality #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies #cond-mat.soft
paper · pdf · doi:10.1063/1.2188398
15 pages twocolumn revtex, 11 figures
arxiv created 2006/01/16 · openalex publication_date 2006/04/19 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Recent neutron scattering experiments on aqueous salt solutions of amphiphilic t-butanol by Bowron and Finney [Phys. Rev. Lett. 89, 215508 (2002); J. Chem. Phys. 118, 8357 (2003)] suggest the formation of t-butanol pairs, bridged by a chloride ion via O-H...Cl- hydrogen bonds, leading to a reduced number of intermolecular hydrophobic butanol-butanol contacts. Here we present a joint experimental/theoretical study on the same system, using a combination of molecular dynamics (MD) simulations and nuclear magnetic relaxation measurements. Both MD simulation and experiment clearly support the more classical scenario of an enhanced number of hydrophobic contacts in the presence of salt, as it would be expected for purely hydrophobic solutes. [T. Ghosh et al., J. Phys. Chem. B 107, 612 (2003)]. Although our conclusions arrive at a structurally completely distinct scenario, the molecular dynamics simulation results are within the experimental error bars of the Bowron and Finney data.