Complexation Thermodynamics of Cyclodextrins in the Framework of a Molecular Size-Based Model for Nonassociative Organic Liquids That Includes a Modified Hydration-Shell Hydrogen-Bond Model for Water

2002 ◽  
Vol 106 (27) ◽  
pp. 6864-6870 ◽  
Author(s):  
Peter Buchwald
Keyword(s):  
Hydrogen Bond ◽  
Hydration Shell ◽  
Molecular Size ◽  
Organic Liquids ◽  
Bond Model ◽  
Complexation Thermodynamics

Prediction of Interaction of Citric Acid Modified Cellulose with Water Region Using Molecular Modelling Technique

2019 ◽  
Vol 797 ◽  
pp. 118-126
Author(s):  
Nornizar Anuar ◽  
Wan Nor Asyikin Wan Mohamed Daid ◽  
Sopiah Ambong Khalid ◽  
Sarifah Fauziah Syed Draman ◽  
Siti Rozaimah Sheikh Abdullah
Keyword(s):  
Hydrogen Bond ◽  
Citric Acid ◽  
Water Molecule ◽  
Hydration Shell ◽  
Computational Technique ◽  
Water Molecules ◽  
Ferric Ion ◽  
Water Loading ◽  
Higher Temperature ◽  
Modified Cellulose

In this paper, chemically modified cellulose was used instead of cellulose as it offers higher adsorption capacities, great chemical strength and good resistance to heat. As part of Phyto-Adsorption Remediation Method, citric acid modified cellulose (CAMC) was used to treat ferric ion. However, there is a large possibility that CAMC molecule might interact with water molecule that contain hydrogen bond and hence pose as a competitor to ferric acid and reduces the efficiency of CAMC in ferric ion removal. Thus, the aim of this work is to identify the most stable hydrogen bond between CAMC and water, by using a computational technique. The interaction between the water molecules and CAMC was observed by varying the volume of water molecule with modified cellulose by an expansion in amorphous region. The simulation result shows that for water loading less than 20 molecules, the interaction between water molecules and CAMC is higher at temperature 311K, whilst for water loading higher than 20 molecules, the interaction weakens at higher temperature. This work proves that water molecules have the tendency to bind to carboxyl group of glucose, to oxygen of ester and to oxygen of anhydride acid of the CAMC molecule, which might pose a competition for ferric acid removal. The calculation of coordination number has shown that the number of atoms present in the first hydration shell (of radius < 2.5Å) is more as the temperature increases from 298K to 311K, which indicates that the adsorption is better at higher temperature. For hydration shell at radius >2.5Å, cell temperature is not significant to the number of atoms present.

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>

Viscosity calculation of 1‑ethyl‑3‑methyl‑imidazolium chloride ionic liquids based on three-body potential hydrogen bond model

2018 ◽  
Vol 271 ◽  
pp. 550-556 ◽  
Author(s):  
Kun Jiang ◽  
Xiaomin Liu ◽  
Feng Huo ◽  
Kun Dong ◽  
Xiaochun Zhang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Imidazolium Chloride ◽  
Bond Model ◽  
Three Body ◽  
Body Potential

Cyclic diethers and short-range solvation: a bifurcated hydrogen-bond model for ether—amine bonding

1992 ◽  
Vol 270 ◽  
pp. 187-196 ◽  
Author(s):  
Minghao Zhou ◽  
Hai-Wei Zhu ◽  
Shahrazad Kasham ◽  
Ronald M. Scott
Keyword(s):  
Hydrogen Bond ◽  
Short Range ◽  
Bond Model ◽  
Bifurcated Hydrogen Bond

Molecular Size-Based Model To Describe Simple Organic Liquids

1998 ◽  
Vol 102 (29) ◽  
pp. 5715-5726 ◽  
Author(s):  
Peter Buchwald ◽  
Nicholas Bodor
Keyword(s):  
Molecular Size ◽  
Organic Liquids
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