KFU. Card publication. Liquid–Liquid Crossover in Water Model: Local Structure vs Kinetics of Hydrogen Bonds

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LIQUID&NDASH;LIQUID CROSSOVER IN WATER MODEL: LOCAL STRUCTURE VS KINETICS OF HYDROGEN BONDS

Form of presentation

Articles in international journals and collections

Year of publication

2024

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Authors, employees of KFU

Vlasov Roman Valerevich, author

Mokshin Anatoliy Vasilevich, author

Bibliographic description in the original language

Mokshin A.V., Liquid–Liquid Crossover in Water Model: Local Structure vs Kinetics of Hydrogen Bonds / A.V. Mokshin, R.V. Vlasov // The Journal of Physical Chemistry B. – 2024. – Vol. 128, � 10, – P. 2337-2346

Annotation

In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase diagram of the water model, the thermodynamic region corresponding to the equilibrium liquid phase is divided by a line of the smooth liquid−liquid crossover. In the case of the water model TIP4P/2005, this crossover is revealed by various local order parameters and corresponds to pressures on the order of 3150 ? 350 atm at ambient temperature. In the vicinity of the crossover, the dynamics of water molecules change significantly, which is reflected, in particular, in the fact that the self-diffusion coefficient reaches its maximum values. In addition, changes in the structure also manifest themselves in changes in the kinetics of hydrogen bonding, which are captured by values of such quantities as the average lifetime of hydrogen bonding, the average lifetimes of different local coordination numbers, and the frequencies of changes in different local coordination numbers. An interpretation of the hydrogen bond kinetics in terms of the free energy landscape concept in the space of possible coordination numbers is proposed.

Keywords

molecular dynamics, order, phase transition, crossover, water, hydrogen bond

The name of the journal

The journal of physical chemistry. B

URL

https://pubs.acs.org/doi/10.1021/acs.jpcb.3c07650

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=296634&p_lang=2

Resource files

File name	Size (MB)	Format
F_LL_crossover_JPCB.pdf	4,59	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Vlasov Roman Valerevich	ru_RU
dc.contributor.author	Mokshin Anatoliy Vasilevich	ru_RU
dc.date.accessioned	2024-01-01T00:00:00Z	ru_RU
dc.date.available	2024-01-01T00:00:00Z	ru_RU
dc.date.issued	2024	ru_RU
dc.identifier.citation	Mokshin A.V., Liquid–Liquid Crossover in Water Model: Local Structure vs Kinetics of Hydrogen Bonds / A.V. Mokshin, R.V. Vlasov // The Journal of Physical Chemistry B. – 2024. – Vol. 128, � 10, – P. 2337-2346	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=296634&p_lang=2	ru_RU
dc.description.abstract	The journal of physical chemistry. B	ru_RU
dc.description.abstract	In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase diagram of the water model, the thermodynamic region corresponding to the equilibrium liquid phase is divided by a line of the smooth liquid−liquid crossover. In the case of the water model TIP4P/2005, this crossover is revealed by various local order parameters and corresponds to pressures on the order of 3150 ? 350 atm at ambient temperature. In the vicinity of the crossover, the dynamics of water molecules change significantly, which is reflected, in particular, in the fact that the self-diffusion coefficient reaches its maximum values. In addition, changes in the structure also manifest themselves in changes in the kinetics of hydrogen bonding, which are captured by values of such quantities as the average lifetime of hydrogen bonding, the average lifetimes of different local coordination numbers, and the frequencies of changes in different local coordination numbers. An interpretation of the hydrogen bond kinetics in terms of the free energy landscape concept in the space of possible coordination numbers is proposed.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	molecular dynamics	ru_RU
dc.subject	order	ru_RU
dc.subject	phase transition	ru_RU
dc.subject	crossover	ru_RU
dc.subject	water	ru_RU
dc.subject	hydrogen bond	ru_RU
dc.title	Liquid–Liquid Crossover in Water Model: Local Structure vs Kinetics of Hydrogen Bonds	ru_RU
dc.type	Articles in international journals and collections	ru_RU