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Heat capacity effects associated with urea and tetramethylurea hydration: insight from computer simulation

Mikhail Alekseevich Krestyaninov 1
Mikhail Alekseevich Krestyaninov
, 
Andrey Vladimirovich Kustov 1
Andrey Vladimirovich Kustov
10.1016/j.mencom.2020.07.040
Published 2020-06-26
Communication , Volume 30, Issue 4, 522-524
3
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Krestyaninov M. A., Kustov A. V. Heat capacity effects associated with urea and tetramethylurea hydration: insight from computer simulation // Mendeleev Communications. 2020. Vol. 30. No. 4. pp. 522-524.
GOST all authors (up to 50) Copy
Krestyaninov M. A., Kustov A. V. Heat capacity effects associated with urea and tetramethylurea hydration: insight from computer simulation // Mendeleev Communications. 2020. Vol. 30. No. 4. pp. 522-524.
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TY - JOUR
DO - 10.1016/j.mencom.2020.07.040
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.07.040
TI - Heat capacity effects associated with urea and tetramethylurea hydration: insight from computer simulation
T2 - Mendeleev Communications
AU - Krestyaninov, Mikhail Alekseevich
AU - Kustov, Andrey Vladimirovich
PY - 2020
DA - 2020/06/26
PB - Mendeleev Communications
SP - 522-524
IS - 4
VL - 30
ER -
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@article{2020_Krestyaninov,
author = {Mikhail Alekseevich Krestyaninov and Andrey Vladimirovich Kustov},
title = {Heat capacity effects associated with urea and tetramethylurea hydration: insight from computer simulation},
journal = {Mendeleev Communications},
year = {2020},
volume = {30},
publisher = {Mendeleev Communications},
month = {Jun},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.07.040},
number = {4},
pages = {522--524},
doi = {10.1016/j.mencom.2020.07.040}
}
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Krestyaninov, Mikhail Alekseevich, and Andrey Vladimirovich Kustov. “Heat capacity effects associated with urea and tetramethylurea hydration: insight from computer simulation.” Mendeleev Communications, vol. 30, no. 4, Jun. 2020, pp. 522-524. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.07.040.

Keywords

angular H-bond distribution
computer simulations
heat capacity change
hydrophobic and hydrophilic hydration
tetramethylurea
urea

Abstract

Molecular dynamic simulation of the hydrophilic urea and hydrophobic tetramethylurea aqueous solutions using the random network model of liquid water reveals that apolar Me groups induce an increase in the population of water molecules with linear and shorter H-bonds in their first hydration shell, whereas the carbonyl oxygen atom causes an opposite effect with elevation in the population of high angle/distance water molecules pairs. This behavior of water is the major reason for opposite changes in the heat capacity of hydration for apolar and polar species.

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