Faculty Publications

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    Modelling, analysis and optimization of adsorption parameters for H3PO4 activated rubber wood sawdust using response surface methodology (RSM)
    (2009) Helen Kalavathy, M.H.; Iyyaswami, I.; Ganesapillai, M.G.; Miranda, L.R.
    Adsorption capacity of Cu2+ from aqueous solution onto H3PO4 activated carbon using rubber wood sawdust (RSAC) was investigated in a batch system. Kinetic and isotherm studies were carried out, the thermodynamic parameters like standard Gibb's free energy (?G°), enthalpy (?H°) and entropy (?S°) were evaluated. The pseudo-second-order model was found to explain the kinetics of Cu2+ adsorption most effectively. The process optimization was performed through Central Composite Rotary Design using response surface methodology (RSM) by Design Expert Version 5.0.7 (STAT-EASE Inc., Minneapolis, USA). An initial concentration of 35 mg L-1, temperature of 26 °C, carbon loading of 0.45 g (100 mL)-1, adsorption time 208 min and pH of 6.5 was found to be the optimum conditions for the maximum uptake of copper ions of 5.6 mg g-1 in batch mode. © 2009 Elsevier B.V. All rights reserved.
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    Optimization and analysis of nickel adsorption on microwave irradiated rice husk using response surface methodology (RSM)
    (2009) Ganesapillai, M.G.; Iyyaswami, I.; Helen Kalavathy, M.H.; Murugesan, T.; Miranda, L.R.
    Background: The removal of heavy metals using adsorption techniques with low cost biosorbents is being extensively investigated. The improved adsorption is essentially due to the pores present in the adsorbent. One way of improving the porosity of the material is by irradiation of the precursor using microwaves. In the present study, the adsorption characteristics of nickel onto microwave-irradiated rice husks were studied and the process variables were optimized through response surface methodology (RSM). Result: The adsorption of nickel onto microwave-irradiated rice husk (MIRH) was found to be better than that of the raw rice husk (RRH). The kinetics of the adsorption of Ni(II) from aqueous solution onto MIRH was found to follow a pseudo-second-order model. Thermodynamic parameters such as standard Gibbs free energy (?G°), standard enthalpy (?H°), and standard entropy (?S°)were also evaluated. The thermodynamics of Ni(II) adsorption onto MIRH indicates that it is spontaneous and endothermic in nature. The response surface methodology (RSM) was employed to optimize the design parameters for the present process. Conclusion: Microwave-irradiated rice husk was found to be a suitable adsorbent for the removal of nickel(II) ions from aqueous solutions. The adsorption capacity of the rice husk was found to be 1.17 mg g-1. The optimized parameters for the current process were found as follows: adsorbent loading 2.8 g (100 mL)-1; Initial adsorbate concentration 6 mg L-1; adsorption time 210 min.; and adsorption temperature 35°C. © 2008 Society of Chemical Industry.
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    Molecular interactions in glycylglycine-mncl2 aqueous solutions at (288.15, 293.15, 298.15, 303.15, 308.15, 313.15, and 318.15) k
    (2009) Santosh, M.S.; Bhat, D.K.; Bhat, A.S.
    The viscosities, ultrasonic velocities, densities, and refractive indices of glycylglycine and MnCl2in water have been studied at different temperatures and concentrations. Excess thermodynamic parameters such as adiabatic compressibility (?ad), apparent molar volume (?V), apparent molar compressibility (?K),intermolecular free length (Lf), specific acoustic impedance (Z), relative association (RA), and salvation number (Sn) have been calculated. The variations in apparent molar volume were confirmed by Scaled particle theory, and the changes in apparent molar compressibilities were interpreted using the Kirkwood model. The variations in apparent molar volumes were fitted with Masson's equation. The viscosity data have been fitted using the Jones-Dole empirical equation. The molecular relaxation of MnCl2and glycylglycine in water gives an idea about solute-solute interactions. The interactions also suggest the formation of H-bonding in the system. The tructure forming tendency of the solute has also been indicated by the solvation number. Copyright& copy; 2009 American Chemical Society.
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    Molar volume, compressibility and excess properties of glycylglycine in aqueous NiCl2 solutions
    (2010) Santosh, M.S.; Bhat, D.K.
    Volumetric and acoustical parameters are reported for glycylglycine in aqueous NiCl2 solution at T=(288.15-318.15)K. The apparent molar volumes and isentropic compressibilities were calculated from the experimental data of ultrasonic velocity and density. Together with these, excess isentropic compressibility (?SE), excess free volume (VfE), excess intermolecular free length (LfE) and deviations of ultrasonic velocity (?u) were obtained. The results are interpreted in terms of molecular interactions. The results show that the cation and anion play a significant role in influencing the behavior of glycylglycine in aqueous solutions. These effects were also attributed to the doubly charged behavior of glycylglycine and to the formation of physically bonded ion-pairs between charged groups of glycylglycine and cation and anion of the electrolyte. © 2010 Elsevier B.V.
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    Molecular dynamics investigation of dipeptide - Transition metal salts in aqueous solutions
    (American Chemical Society service@acs.org, 2010) Santosh, M.S.; Lyubartsev, A.; Mirzoev, A.; Bhat, D.K.
    Molecular dynamics (MD) simulations of glycylglycine dipeptide with transition metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) in aqueous solutions have been carried out to get an insight into the solvation structure, intermolecular interactions, and salt effects in these systems. The solvation structure and hydrogen bonding were described in terms of radial distribution function (RDF) and spatial distribution function (SDF). The dynamical properties of the solvation structure were also analyzed in terms of diffusion and residence times. The simulation results show the presence of a well-defined first hydration shell around the dipeptide, with water molecules forming hydrogen bonds to the polar groups of the dipeptide. This shell is, however, affected by the strong electric field of divalent metal ions, which at higher ion concentrations lead to the shift in the dipeptide-water RDFs. Higher salt concentrations lead also to increased residence times and slower diffusion rates. In general, smaller ions (Cu2+, Zn2+) demonstrate stronger binding to dipeptide than the larger ones (Fe2+, Mn 2+). Simulations do not show any stronger association of peptide molecules indicating their dissolution in water. The above results may be of potential interest to future researchers on these molecular interactions. © 2010 American Chemical Society.
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    Molecular interactions between glycylglycine and Mn(COOCH3) 2 in aqueous and aqueous ethanol mixtures
    (2011) Santosh, M.S.; Bhat, D.K.; Bhatt, A.S.
    This paper reports the variations of different physical and thermodynamic properties of a mixture of dipeptide-metal salt in aqueous solutions as well as in aqueous ethanol mixtures. Specifically, the apparent molar volumes and apparent molar compressibilities of glycylglycine and Mn(COOCH3) 2 have been determined at T = (288.15 to 318.15) K, and the resulting data have been used to estimate the limiting volume (?0 V) and compressibility (?0K). Their concentration variations are examined to study the effect due to solute-solute and solvent-solvent interactions. The resulting data have been used to interpret the volume and compressibility contributions of the components in terms of H-bonding and dipole-dipole interactions. It was found that these interactions in aqueous solutions were measurably distinct in some cases from those in alcohols. An unusual behavior in the refractive index values indicates a measure of the relative extent of the polar domains. © 2009 American Chemical Society.
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    Solute-solvent interactions in aqueous glycylglycine-CuCl2 solutions: Acoustical and molecular dynamics perspective
    (2011) Santosh, M.S.; Lyubartsev, A.; Mirzoev, A.; Bhat, D.K.
    Acoustical and molecular dynamics studies were carried out to understand the various interactions present in glycylglycine-CuCl2 aqueous solutions. Amongst these interactions, hydrogen bonding and solute-solvent interactions have been highlighted in this study. The radial distribution function (RDF) was used to investigate solution structure and hydration parameters. Binding of Cu2+ with various polar peptide atoms reveals the nature and degree of binding. The formation of complex clusters between glycylglycine and water molecules increases the relaxation time. The first hydration shell considerably influences the structure of the second shell, facilitating the formation of an ordered hydrogen bonded network. Both experimental and theoretical results have proved to be efficient in analyzing the behavior of molecules and to give a clear idea on molecular interactions in solutions. © 2011 Springer Science+Business Media, LLC.