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Hydronium ion at the water/1,2-dichloroethane interface: Structure, thermodynamics, and dynamics of ion transfer.
J Chem Phys. 2019 Sep 07; 151(9):094701.JC

Abstract

Molecular dynamics simulations including umbrella sampling free energy calculations are used to examine the structure, thermodynamics, and dynamics that accompany the transfer of the classical hydronium ion (H3O+) across the water/1,2-dichloroethane interface. The calculated free energy of transfer (17 ± 1 kcal/mol) is somewhat larger than the experimental value (14 kcal/mol). A detailed examination of the hydration structure is provided, and several dynamical properties as a function of the distance along the interface normal are calculated. In particular, it is shown that the hydronium ion is transferred as an Eigen species, and while the three hydration shell water molecules' average structure is conserved during the transfer, they may be exchanged with nearby water molecules with a rate that decreases as the ion enters the organic phase.

Authors+Show Affiliations

Department of Chemistry and Biochemistry, University of California, Santa Cruz, California 95064, USA.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

31492068

Citation

Benjamin, Ilan. "Hydronium Ion at the Water/1,2-dichloroethane Interface: Structure, Thermodynamics, and Dynamics of Ion Transfer." The Journal of Chemical Physics, vol. 151, no. 9, 2019, p. 094701.
Benjamin I. Hydronium ion at the water/1,2-dichloroethane interface: Structure, thermodynamics, and dynamics of ion transfer. J Chem Phys. 2019;151(9):094701.
Benjamin, I. (2019). Hydronium ion at the water/1,2-dichloroethane interface: Structure, thermodynamics, and dynamics of ion transfer. The Journal of Chemical Physics, 151(9), 094701. https://doi.org/10.1063/1.5116008
Benjamin I. Hydronium Ion at the Water/1,2-dichloroethane Interface: Structure, Thermodynamics, and Dynamics of Ion Transfer. J Chem Phys. 2019 Sep 7;151(9):094701. PubMed PMID: 31492068.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Hydronium ion at the water/1,2-dichloroethane interface: Structure, thermodynamics, and dynamics of ion transfer. A1 - Benjamin,Ilan, PY - 2019/9/8/entrez PY - 2019/9/8/pubmed PY - 2019/9/8/medline SP - 094701 EP - 094701 JF - The Journal of chemical physics JO - J Chem Phys VL - 151 IS - 9 N2 - Molecular dynamics simulations including umbrella sampling free energy calculations are used to examine the structure, thermodynamics, and dynamics that accompany the transfer of the classical hydronium ion (H3O+) across the water/1,2-dichloroethane interface. The calculated free energy of transfer (17 ± 1 kcal/mol) is somewhat larger than the experimental value (14 kcal/mol). A detailed examination of the hydration structure is provided, and several dynamical properties as a function of the distance along the interface normal are calculated. In particular, it is shown that the hydronium ion is transferred as an Eigen species, and while the three hydration shell water molecules' average structure is conserved during the transfer, they may be exchanged with nearby water molecules with a rate that decreases as the ion enters the organic phase. SN - 1089-7690 UR - https://www.unboundmedicine.com/medline/citation/31492068/Hydronium_ion_at_the_water/1,2-dichloroethane_interface:_Structure,_thermodynamics,_and_dynamics_of_ion_transfer L2 - https://dx.doi.org/10.1063/1.5116008 DB - PRIME DP - Unbound Medicine ER -
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