Our research interests include studies of equilibrium and dynamical behaviour of complex molecular liquids and ionic solutions in bulk, at interfaces and in confined environments and also of molecular clusters based on theoretical and computational methods. We have been working on

(i) Structure and dynamics of hydrogen bonds and their relations to vibrational spectral diffusion in associated liquids,
(ii) Molecular and collective dynamics and dielectric decrement of electrolyte solutions at high ion concentrations,
(iii) Structure, dynamics and polarity of molecular liquids at solid-liquid and liquid-vapour interfaces and in confined environment, (iv) Behaviour of molecular solutions under extreme conditions,
(v) Hydration and translocation of protonic defects in aqueous systems and
(vi) Electron localization in molecular liquids and clusters. Our work includes both development of theories based on modern statistical mechanical methods as well as applications of state-of-the-art simulation techniques.

       Studies of hydrogen bond dynamics in associated liquids constitute a major area of our research in recent years. We showed how the presence of ions affects the structure and dynamics of hydrogen bonds in aqueous systems. Very recently, we have gone beyond the use of pair potentials and has used the technique of Car-Parrinello molecular dynamics to study the relaxation of hydrogen bonds and associated vibrational spectral diffusion in aqueous and other associated liquids from first principles without using any pair potentials. We have established the connections of observed spectral diffusion to underlying molecular dynamics of water molecules from first principles calculations.

• Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles,J. Phys. Chem. A 112, 5104 (2008)

• Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen Bonded Networks viaPopulation Correlation Functions,Phys. Rev. Lett. 99, 145901 (2007).

• Pressure effects on the dynamics and hydrogen bond properties of aqueous electrolyte solutions: Therole of ion screening,J. Phys. Chem. B, 106, 6779 (2002)

• Dynamical behavior of anion-water and water-water hydrogen bonds in aqueous electrolyte solutions: Amolecular dynamics study,J. Phys. Chem. B, 107, 3899 (2001)

• Molecular dynamics simulations of aqueous NaCl and KCl solutions: Effects of ion concentration on thesingle particle, pair and collective dynamical properties of ions and water molecules,J. Chem. Phys. 115, 3732 (2001).

• Effects of ion atmosphere on hydrogen-bond dynamics in aqueous electrolyte solutions, Phys. Rev. Lett.85, 768, (2000).

• Postdoctoral Fellow, University of British Columbia, 1991-93

• Assistant Professor, 1993-1999

• Professor, IIT Kanpur, 2001-present; Sajani Kumar Roy Memorial Chair Professor, IIT Kanpur, 2011-2014

• Associate Professor, 1999-2001

• Shanti Swarup Bhatnagar Prize, CSIR, 2007

• Fellow, Indian Academy of Sciences, 2006

• Fellow, Indian National Science Academy, 2013; J. C. Bose National Fellow, 2013.

• Fellow of Indian National Science Academy, New Delhi

• J. C. Bose National Fellowship, DST, Government of India

• Shanti Swarup Bhatnagar Prize, CSIR, Government of India

• Sajani Kumar Roy Memorial Chair Professorship, IIT Kanpur

• Ramanna Fellowship, DST, Government of India

Office

SL-205A,
Department of Chemistry
IIT Kanpur,
Kanpur 208016

Office Phone: 0512-259-7241 (O)

Email: amalen[AT]iitk.ac.in