Hydrophobic pattern of alkylated ureas markedly affects water rotation and hydrogen bond dynamics in aqueous solution

A series of ab initio MD simulations has been carried out for aqueous azide (N3-) ion solutions at three different densities and at supercritical condition (673 K) using Car-Parrinello molecular dynamics simulation. The time dependent trajectories at three different densities have been used to analyze the hydrogen bond dynamics, residence dynamics, dangling OD bond dynamics and spectral diffusion and underlying connections between them. The time dependent frequency of both the OD and NN stretching mode has been calculated using the time series analysis of the wavelet method. The population correlation function approach has been used to compute the hydrogen bond dynamics, dangling OD bond and residence dynamics of the Sc-water both inside and outside the solvation shell of the ion. The faster hydrogen bond dynamics has been observed in the vicinity of the azide ion, however the calculated OD stretching frequency is found to show red shift in the vicinity of the azide ion indicative to the formation of stronger ion-water hydrogen bond even at the supercritical condition. The overall hydrogen bond dynamics at the supercritical condition was faster with respect to the aqueous azide ion solutions at the ambient condition.

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Hydrogen Bond Dynamics in the Solvation Shell on Proton Transfer in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c00990 ◽

2020 ◽

Author(s):

Yonghui Zeng ◽

Ailin Li ◽

Tianying Yan

Keyword(s):

Aqueous Solution ◽

Hydrogen Bond ◽

Proton Transfer ◽

Solvation Shell ◽

Hydrogen Bond Dynamics

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Slow-to-fast transition of hydrogen bond dynamics in acetamide hydration shell formation

Physical Chemistry Chemical Physics ◽

10.1039/c5cp00486a ◽

2015 ◽

Vol 17 (16) ◽

pp. 10987-10992 ◽

Cited By ~ 5

Author(s):

Francesco D'Amico ◽

Barbara Rossi ◽

Gaia Camisasca ◽

Filippo Bencivenga ◽

Alessandro Gessini ◽

...

Keyword(s):

Hydrogen Bond ◽

Hydration Shell ◽

Shell Formation ◽

Hydrogen Bond Dynamics ◽

Hydration Shell Dynamics ◽

Water Amount ◽

Shell Dynamics

The acetamide hydration shell dynamics speeds up in a remarkable way upon increasing the water amount.

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Conformations, inter-molecular structure and hydrogen bond dynamics of neutral and cationic poly(vinyl amine) in aqueous solution

Molecular Simulation ◽

10.1080/08927022.2021.1968389 ◽

2021 ◽

Vol 47 (16) ◽

pp. 1299-1312

Author(s):

Sushil Pachpinde ◽

Upendra Natarajan

Keyword(s):

Molecular Structure ◽

Aqueous Solution ◽

Hydrogen Bond ◽

Hydrogen Bond Dynamics

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A first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion

Pure and Applied Chemistry ◽

10.1351/pac-con-12-05-09 ◽

2012 ◽

Vol 85 (1) ◽

pp. 27-40 ◽

Cited By ~ 20

Author(s):

Jyoti Roy Choudhuri ◽

Vivek K. Yadav ◽

Anwesa Karmakar ◽

Bhabani S. Mallik ◽

Amalendu Chandra

Keyword(s):

Hydrogen Bond ◽

First Principles ◽

Hydration Shell ◽

Spectral Diffusion ◽

Fluoride Ion ◽

Water Molecules ◽

Deuterated Water ◽

Anion Hydration ◽

Hydrogen Bond Dynamics ◽

Water Hydrogen

We present a first-principles simulation study of vibrational spectral diffusion and hydrogen-bond dynamics in solution of a fluoride ion in deuterated water. The present calculations are based on ab initio molecular dynamics simulation for trajectory generation and wavelet analysis for calculations of frequency fluctuations. The O–D bonds of deuterated water in the anion hydration shell are found to have lower stretching frequency than the bulk water. The dynamical calculations of vibrational spectral diffusion for hydration shell water molecules reveal three time scales: a short-time relaxation (~100 fs) corresponding to the dynamics of intact ion-water hydrogen bonds, a slower relaxation (~7.5 ps) corresponding to the lifetimes of fluoride ion-water hydrogen bonds, and an even longer time scale (~26 ps) associated with the escape dynamics of water from the anion hydration shell. However, the slowest time scale is not observed when the vibrational spectral diffusion is calculated over O–D bonds of all water molecules, including those in the bulk.

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Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

10.26434/chemrxiv.9808391.v1 ◽

2019 ◽

Author(s):

Anwesa Karmakar

Keyword(s):

Hydrogen Bond ◽

Hydration Shell ◽

Solvation Shell ◽

Spectral Diffusion ◽

Supercritical Condition ◽

Time Dependent ◽

Dynamics Simulation ◽

Azide Ion ◽

Hydrogen Bond Dynamics ◽

Water Hydrogen

A series of ab initio MD simulations has been carried out for aqueous azide (N3-) ion solutions at three different densities and at supercritical condition (673 K) using Car-Parrinello molecular dynamics simulation. The time dependent trajectories at three different densities have been used to analyze the hydrogen bond dynamics, residence dynamics, dangling OD bond dynamics and spectral diffusion and underlying connections between them. The time dependent frequency of both the OD and NN stretching mode has been calculated using the time series analysis of the wavelet method. The population correlation function approach has been used to compute the hydrogen bond dynamics, dangling OD bond and residence dynamics of the Sc-water both inside and outside the solvation shell of the ion. The faster hydrogen bond dynamics has been observed in the vicinity of the azide ion, however the calculated OD stretching frequency is found to show red shift in the vicinity of the azide ion indicative to the formation of stronger ion-water hydrogen bond even at the supercritical condition. The overall hydrogen bond dynamics at the supercritical condition was faster with respect to the aqueous azide ion solutions at the ambient condition.

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