• K Srinivasu

      Articles written in Journal of Chemical Sciences

    • Work distribution for a particle moving in an optical trap and non-Markovian bath

      Alok Samanta K Srinivasu Swapan K Ghosh

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      We propose a simple approach to derive an exact analytical expression of work distribution for a system consisting of a colloidal particle trapped in an optical harmonic potential well, which is being pulled at a constant velocity through a solution represented by a non-Markovian bath. The thermal environment is represented by a bath composed of an infinite set of harmonic oscillators, and a model Hamiltonian for the trapped colloidal particle is constructed by representing the interaction with the bathvia linear dissipative mechanism. We have studied the effects of pulling time, pulling speed, and the adiabatic limit. It is also observed that only at long time the total work is completely converted into dissipative work.

    • Computational investigation of hydrogen adsorption in silicon-lithium binary clusters

      Naresh K Jena K Srinivasu Swapan K Ghosh

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      Theoretical studies on hydrogen adsorption properties of silicon-lithium binary clusters are carried out. We have considered three different clusters viz., Si5Li$^{−5}$, Si5Li6 and Si5Li$^+_7$ and for each cluster, the geometries of different possible isomers are optimized. In all the minimum energy isomers of the three clusters considered, two of the lithium atoms are found to be situated in the axial positions and the remaining lithium atoms are in the equatorial position in the Si5 plane. The lithium atoms which are in Si5 plane are bonded to the Si-Si edge through a bridged bond instead of a corner in the Si5 ring. From the calculated atomic charges, it is found that there is a charge transfer from lithium to silicon leaving a partial positive charge on the Li atoms and the axial lithium atoms are more charged as compared to the remaining lithium atoms. In the case of Si5Li6 and Si5Li$^+_7$, the Li sites can trap a total of 14 and 17 H2 molecules, respectively, with each bridge bonded Li site adsorbing three H2 molecules and each axial Li adsorbing one H2 molecule which corresponds to a gravimetric density of 13.33 wt% and 15.25 wt%, respectively.

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