Effects of Molecular Shape on Alcohol Aggregation and Water Hydrogen Bond Network Behavior in Butanol Isomer Solutions

2021 ◽  
Author(s):  
Seungeui Choi ◽  
Saravanan Parameswaran ◽  
Jun-Ho Choi
Keyword(s):  
Phase Diagram ◽  
Hydrogen Bond ◽  
Liquid Phase ◽  
Molecular Shape ◽  
Hydrogen Bond Network ◽  
Network Behavior ◽  
Chemical Formula ◽  
Tert Butanol ◽  
Bond Network ◽  
Water Hydrogen

Despite that butanol isomers such as n-butanol, sec-butanol, isobutanol and tert-butanol have the same chemical formula, their liquid-liquid phase diagram is distinct. That is, the tert-butanol is miscible in water...

Configurational Disorder of Water Hydrogen-Bond Network at the Protein Dynamical Transition

2017 ◽  
Vol 121 (28) ◽  
pp. 6792-6798 ◽  
Author(s):  
Obaidur Rahaman ◽  
Maria Kalimeri ◽  
Marina Katava ◽  
Alessandro Paciaroni ◽  
Fabio Sterpone
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bond Network ◽  
Dynamical Transition ◽  
Bond Network ◽  
Water Hydrogen

scholarly journals Biased GsVersusGqProteins and β-Arrestin Signaling in the NK1 Receptor Determined by Interactions in the Water Hydrogen Bond Network

2015 ◽  
Vol 290 (40) ◽  
pp. 24495-24508 ◽  
Author(s):  
Louise Valentin-Hansen ◽  
Thomas M. Frimurer ◽  
Jacek Mokrosinski ◽  
Nicholas D. Holliday ◽  
Thue W. Schwartz
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bond Network ◽  
Nk1 Receptor ◽  
Bond Network ◽  
Water Hydrogen

scholarly journals Unusual Water Hydrogen Bond Network around Hydrogenated Nanodiamonds

2017 ◽  
Vol 121 (9) ◽  
pp. 5185-5194 ◽  
Author(s):  
Tristan Petit ◽  
Ljiljana Puskar ◽  
Tatiana Dolenko ◽  
Sneha Choudhury ◽  
Eglof Ritter ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Water Hydrogen

Understanding alcohol aggregates and the water hydrogen bond network towards miscibility in alcohol solutions: graph theoretical analysis

2020 ◽  
Vol 22 (30) ◽  
pp. 17181-17195
Author(s):  
Seungeui Choi ◽  
Saravanan Parameswaran ◽  
Jun-Ho Choi
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Analysis ◽  
Water Structure ◽  
Hydrogen Bond Network ◽  
Graph Theoretical Analysis ◽  
Bond Network ◽  
Water Hydrogen

Morphologically distinct alcohol aggregates are proposed as water-compatible and water-incompatible depending upon their interaction with water H-bond network, while the former disrupt water structure and the later preferentially self-associate.

Excess partial molar enthalpies of tert-butanol in water–tert-butanol mixtures

1988 ◽  
Vol 66 (5) ◽  
pp. 1187-1193 ◽  
Author(s):  
Yoshikata Koga
Keyword(s):  
Hydrogen Bond ◽  
Solution Temperature ◽  
Hydrogen Bond Network ◽  
Critical Solution Temperature ◽  
Tert Butanol ◽  
Boiling Points ◽  
Enthalpic Interaction ◽  
Higher Temperature ◽  
Bond Network ◽  
Partial Molar Enthalpies

Excess partial molar enthalpies of tert-butanol (TBA) in water–tert-butanol mixtures were measured at 20.00, 26.90, 45.17, and 59.49 °C in the water-rich region, and at 30.00 °C for the entire range. The results together with those of the previous work, (Y. Koga. Can. J. Chem. 64, 206 (1986)), appear to support the following views: At XTBA ≈ 0, TBA molecules form hydrogen bonds with H2O molecules, and they enhance the structure of the hydrogen bond network of H2O. The latter effect is of very long range; the enthalpic repulsion between solutes is already operative via enhancement of hydrogen bond network when two TBA molecules are separated by 12 H2O molecules. This enthalpic repulsion becomes stronger as the concentration of TBA increases. At a certain threshold, XTBA ≈ 0.03 at 30.00 °C for example, the new scheme in which solutes tend to associate sets in, and for XTBA > 0.06 this scheme becomes predominant. The effect of higher temperature is to shift this threshold to the lower values of XTBA. Therefore, it is probable that a lower critical solution temperature may exist at a temperature higher than the boiling points of the solution. It was also shown that if species of TBA(H2O)k type persist, they exhibit a hard-sphere nature in terms of enthalpic interaction among themselves.

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