Hydration of hydroxyl and amino groups examined by molecular dynamics and neutron scattering
(2015) In Journal of Physical Chemistry B 119(21). p.6357-6365- Abstract
Neutron diffraction with isotopic substitution was performed on aqueous solutions of isopropyl alcohol and isopropylamine. The difference between these two measurements primarily contains information about the different hydration of the alcohol and amino group. This data is used as a test of the accuracy of molecular dynamic simulations of the same systems. Having established the level of accuracy of the modeling, it is employed as an interpretive tool for the experimental data. Even though the alcohol and the amine possess comparable hydrogen bonding capabilities, consisting respectively of either two hydrogen bond acceptors and one donor, or two hydrogen bond donors and one acceptor, we find significant differences in the hydration of... (More)
Neutron diffraction with isotopic substitution was performed on aqueous solutions of isopropyl alcohol and isopropylamine. The difference between these two measurements primarily contains information about the different hydration of the alcohol and amino group. This data is used as a test of the accuracy of molecular dynamic simulations of the same systems. Having established the level of accuracy of the modeling, it is employed as an interpretive tool for the experimental data. Even though the alcohol and the amine possess comparable hydrogen bonding capabilities, consisting respectively of either two hydrogen bond acceptors and one donor, or two hydrogen bond donors and one acceptor, we find significant differences in the hydration of the hydroxyl and amino groups.
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- author
- Hladílková, Jana LU ; Fischer, Henry E. ; Jungwirth, Pavel and Mason, Philip E.
- publishing date
- 2015-05-28
- type
- Contribution to journal
- publication status
- published
- in
- Journal of Physical Chemistry B
- volume
- 119
- issue
- 21
- pages
- 9 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:84930682015
- ISSN
- 1520-6106
- DOI
- 10.1021/jp510528u
- language
- English
- LU publication?
- no
- additional info
- Publisher Copyright: © 2015 American Chemical Society.
- id
- 35a5fd76-6107-4f0c-9285-89eeeb12e24c
- date added to LUP
- 2025-07-18 11:21:11
- date last changed
- 2025-08-28 10:43:33
@article{35a5fd76-6107-4f0c-9285-89eeeb12e24c,
abstract = {{<p>Neutron diffraction with isotopic substitution was performed on aqueous solutions of isopropyl alcohol and isopropylamine. The difference between these two measurements primarily contains information about the different hydration of the alcohol and amino group. This data is used as a test of the accuracy of molecular dynamic simulations of the same systems. Having established the level of accuracy of the modeling, it is employed as an interpretive tool for the experimental data. Even though the alcohol and the amine possess comparable hydrogen bonding capabilities, consisting respectively of either two hydrogen bond acceptors and one donor, or two hydrogen bond donors and one acceptor, we find significant differences in the hydration of the hydroxyl and amino groups.</p>}},
author = {{Hladílková, Jana and Fischer, Henry E. and Jungwirth, Pavel and Mason, Philip E.}},
issn = {{1520-6106}},
language = {{eng}},
month = {{05}},
number = {{21}},
pages = {{6357--6365}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Physical Chemistry B}},
title = {{Hydration of hydroxyl and amino groups examined by molecular dynamics and neutron scattering}},
url = {{http://dx.doi.org/10.1021/jp510528u}},
doi = {{10.1021/jp510528u}},
volume = {{119}},
year = {{2015}},
}