Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-Water Hydrogen Bonds and Vibrational Spectral Diffusion from First-Principles Simulations

2015 ◽  
Vol 119 (27) ◽  
pp. 8561-8572 ◽  
Author(s):  
Anwesa Karmakar ◽  
Amalendu Chandra
Keyword(s):  
Hydrogen Bonds ◽  
First Principles ◽  
Hydration Shell ◽  
Spectral Diffusion ◽  
Ion Structure ◽  
Structure And Dynamics ◽  
Iodide Ion ◽  
Solute Water ◽  
Water Hydrogen

scholarly journals Structure and Dynamics of Water Confined in Imogolite Nanotubes

2018 ◽  
Author(s):  
Laura Scalfi ◽  
Guillaume Fraux ◽  
Anne Boutin ◽  
François-Xavier Coudert
Keyword(s):  
Hydrogen Bonds ◽  
First Principles ◽  
Water Molecules ◽  
Adsorption Sites ◽  
Structure And Dynamics ◽  
Hydrogen Bonding Pattern ◽  
Strong Structuration ◽  
Order Of Magnitude ◽  
Water Hydrogen ◽  
Aluminium Silicate

We have studied the properties of water adsorbed inside nanotubes of hydrophilic imogolite, an aluminium silicate clay mineral, by means of molecular simulations. We used a classical force field to describe the water and the flexible imogolite nanotube, and validated it against data obtained from first-principles molecular dynamics. With it, we observe a strong structuration of the water confined in the nanotube, with specific adsorption sites and a distribution of hydrogen bond patterns. The combination of number of adsorption sites, their geometry and the preferential tetrahedral hydrogen bonding pattern of water leads to frustration and disorder. We further characterize the dynamics of the water, as well as the hydrogen bonds formed between water molecules and the nanotube, which are found to be more than one order of magnitude longer than water–water hydrogen bonds.

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

2012 ◽  
Vol 85 (1) ◽  
pp. 27-40 ◽  
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.

scholarly journals Structure and Dynamics of Water Confined in Imogolite Nanotubes

2018 ◽  
Author(s):  
Laura Scalfi ◽  
Guillaume Fraux ◽  
Anne Boutin ◽  
François-Xavier Coudert
Keyword(s):  
Hydrogen Bonds ◽  
First Principles ◽  
Water Molecules ◽  
Adsorption Sites ◽  
Structure And Dynamics ◽  
Hydrogen Bonding Pattern ◽  
Strong Structuration ◽  
Order Of Magnitude ◽  
Water Hydrogen ◽  
Aluminium Silicate

We have studied the properties of water adsorbed inside nanotubes of hydrophilic imogolite, an aluminium silicate clay mineral, by means of molecular simulations. We used a classical force field to describe the water and the flexible imogolite nanotube, and validated it against data obtained from first-principles molecular dynamics. With it, we observe a strong structuration of the water confined in the nanotube, with specific adsorption sites and a distribution of hydrogen bond patterns. The combination of number of adsorption sites, their geometry and the preferential tetrahedral hydrogen bonding pattern of water leads to frustration and disorder. We further characterize the dynamics of the water, as well as the hydrogen bonds formed between water molecules and the nanotube, which are found to be more than one order of magnitude longer than water–water hydrogen bonds.

Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies

2011 ◽  
Vol 115 (18) ◽  
pp. 4665-4677 ◽  
Author(s):  
Raymond Atta-Fynn ◽  
Eric J. Bylaska ◽  
Gregory K. Schenter ◽  
Wibe A. de Jong
Keyword(s):  
Aqueous Solution ◽  
First Principles ◽  
Shell Structure ◽  
Empirical Studies ◽  
Hydration Shell ◽  
Structure And Dynamics

scholarly journals 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

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

<p>A series of ab initio MD simulations has been carried out for aqueous azide (N<sub>3</sub><sup>-</sup>) 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.</p>

Binary structure and dynamics of the hydrogen bonds in the hydration shell of ion

2021 ◽  
Author(s):  
Yonghui Zeng ◽  
Yunzhe Jia ◽  
Tianying Yan ◽  
Wei Zhuang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Hydration Shell ◽  
Binary Structure ◽  
Structure And Dynamics ◽  
Specific Effects

Ion specific effects of cations (Li+, Na+, K+, Mg2+, Ca2+) and anions (F-, Cl-) on the hydrogen bond structure and dynamics of the coordination waters in the hydration shell have...

scholarly journals 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

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

<p>A series of ab initio MD simulations has been carried out for aqueous azide (N<sub>3</sub><sup>-</sup>) 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.</p>

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