Articles written in Journal of Chemical Sciences
Volume 104 Issue 6 December 1992 pp 675-679
A molecular theory of the dynamics of solvation of an ion in a dense dipolar liquid is presented. The theory is based on an extended hydrodynamic approach that properly includes the interparticle correlations that are present at molecular length scales. The effects of the solvent inertial and viscoelastic responses are also included consistently. Numerical studies reveal rich relaxation behaviour such as short-time oscillations followed by a slow long-time decay. The results are in semi-quantitative agreement with recent computer simulation studies.
Volume 104 Issue 6 December 1992 pp 762-790
J Basu K K Rohatgi-Mukherjee S Chatterjee S Sarkar S N Bhattacharyya G K Dasmahapatra Thomas Wolff Gunther Von Bunau S N Dhawan Dipankar Sen Subhash Ch Bera S C Gupta N S Yadav Manabendra Sahu Manjubikash Saha V Masilamani D Sastikumar Pradipta Kumar Behera Ashok Kumar Mishra S Muthusamy V T Ramakrishnan P Ramamurthy S Sampath R Narayan M C Durai Manickam C Srinivasan K Pitchumani M Roja S Rajagopal Reba Ray Samaresh Mukherjee A Samanta E Natarajan S Selvaraj P Natarajan S S Talwar K Viswanathan P Natarajan Aruna Dhathathreyan K S Dhathathreyan Basanti Biswal Pill-Soon Song S Das M Muneer A Haridas V B Manilal R Jayakumar T Ramasami M Julliard M Chanon P N Joshi U C Biswal C L Joshy E Purushothaman Bhaskar G Maiya S Ganesan B Nagarajan V Narayanan Prasanna Mohanty V Shubin S D S Murthy N V Karapetyan R Ramaraj K V Gobi V Gomathi Sankareswari S Ranganayaki K Bahadur Sajal Kumar H R Sonawane D G Kulkarni N R Ayyangar N Sukumar T V Venkitachalam A S Rao S I Ali Harpal Kaur V Anbalagan T S Srivastava Awadhesh Kumar P K Chowdhury K V S Rama Rao J P Mittal N Balasubramanian S Balasubramanian G B Dutt S Doraiswamy Bidyut Kumar Manna K K Rohatgi-Mukherjee A Chandra B Bagchi S Arunachalam J R Devadason T Dhanasekaran K Joseph Prabahar Lizamma Mathew V Ramakrishnan J Rajaram V R S Rao P Narayanan V N Sivasankara Pillai K I Priyadarsini T Rajendran M Palaniandavar M Kaneko A Kira M S Sidhu Arti Chopra Barinder Gill Thomas Baby V P N Nampoori
Volume 120 Issue 1 January 2008 pp 71-77
Molecular dynamics simulations of dilute and concentrated aqueous NaCl solutions are carried out to investigate the changes of the hydrogen bonded structures in the vicinity of ions for different ion concentrations. An analysis of the hydrogen bond population in the first and second solvation shells of the ions and in the bulk water is done. Although essentially no effect of ions on the hydrogen bonding is observed beyond the first solvation shell of the ions for the dilute solutions, for the concentrated solutions a noticeable change in the average number of water-water hydrogen bonds is observed in the second solvation shells of the ions and even beyond. However, the changes in the average number of hydrogen bonds are found to be relatively less when both water-water and ion-water hydrogen bonds are counted. Thus, the changes in the total number of hydrogen bonds per water are not very dramatic beyond the first solvation shell even for concentrated solutions.
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