Structure Description of Liquid 1,3-Propanediol and Ethylene Glycol by Graph Theory and Percolation Methods

Agayan, G. M.; Балабаев, Н. К.; Rodnikova, M. N.

doi:10.1134/s0036024420060023

Cited by 2 publications

(3 citation statements)

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“…The percolation threshold at 293 K is 18.78 ps for 3-AP and 10.39 ps for MEA. In diols, the same picture -the percolation threshold is 11.02 ps for 1,3-PD and 8.12 ps for EG [25].…”

Section: The Average Lifetime Of a Continuous Bond Is The Value Averamentioning

confidence: 73%

“…At 293 K, the number of pairs of molecules forming a hydrogen bond in MEAis approximately 1.36 times greater than in 3-AP. The amount of EG in relation to 1,3-PD is 1.55 times greater, but on a longer trajectory of at least 1000 ps [25]. With The number of hydrogen bonds per molecule decreases with increasing temperature for all pairs under consideration, while the value of the indicator itself is slightly larger in MEA than in 3-AP and in EG than in 1,3-PD.…”

Section: Nanosystemsmentioning

confidence: 85%

“…This continuous lifetime of H-bonds was the basis for the percolation analysis of spatial networks for the selected configurations -H-bond structures at time t0 with a special adjacency matrix. The calculation procedure is presented in [25].…”

Section: Nanosystemsmentioning

confidence: 99%

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Description of the hydrogen bond network in liquid 3-amino-1-propanol by graph theory and percolation methods

Agayan¹,

Балабаев²,

Rodnikova³

2020

RENSIT

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Using the molecular dynamics method, vibrationally averaged V-structures of liquid 3-amino-1-propanol (3-AP) were obtained at three temperatures of 293, 323 and 373 K. The structure was described using the methods of graph theory and percolation. The description is based on the hydrogen bond criterion. The adjacency matrix is constructed and the conclusion is about presence in liquid 3-AP in the temperature range 293-373K a spatial network of hydrogen bonds, which includes almost all the molecules of the structure in question. Her characteristics are given. The hydrogen bond lifetimes are determined and the percolation threshold is considered. Comparison of the obtained data with similar results for monoethanolamine (MEA) shows a greater stability of the spatial network, a longer lifetime of hydrogen bonds, and a larger percolation threshold. A comparison is made with similar calculations in a series of diols.

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“…The percolation threshold at 293 K is 18.78 ps for 3-AP and 10.39 ps for MEA. In diols, the same picture -the percolation threshold is 11.02 ps for 1,3-PD and 8.12 ps for EG [25].…”

Section: The Average Lifetime Of a Continuous Bond Is The Value Averamentioning

confidence: 73%

Section: Nanosystemsmentioning

confidence: 85%