Intermolecular And Surface Forces

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Ionic liquids are remarkable chemical compounds, which find applications in many areas of modern science. Because of their highly tunable nature and exceptional properties, ionic liquids have become essential players in the fields of synthesis and catalysis, extraction, electrochemistry, analytics, biotechnology, etc. Apart from physical and chemical features of ionic liquids, their high biological activity has been attracting significant attention from biochemists, ecologists, and medical scientists. This Review is dedicated to biological activities of ionic liquids, with a special emphasis on their potential employment in pharmaceutics and medicine. The accumulated data on the biological activity of ionic liquids, including their antimicrobial and cytotoxic properties, are discussed in view of possible applications in drug synthesis and drug delivery systems. Dedicated attention is given to a novel active pharmaceutical ingredient-ionic liquid (API-IL) concept, which suggests using traditional drugs in ...

Biological Activity of Ionic Liquids and Their Application in Pharmaceutics and Medicine.

Energy storage technologies, including storage types, categorizations and comparisons, are critically reviewed. Most energy storage technologies are considered, including electrochemical and battery energy storage, thermal energy storage, thermochemical energy storage, flywheel energy storage, compressed air energy storage, pumped energy storage, magnetic energy storage, chemical and hydrogen energy storage. Recent research on new energy storage types as well as important advances and developments in energy storage, are also included throughout.

A review of energy storage types, applications and recent developments

The past decade has seen a boom in environmental adsorption studies on the adsorptive removal of pollutants from the aqueous phase. A large majority of works treat kinetic modeling as a mere routine to describe the macroscopic trend of adsorptive uptake by using common models, often without careful appraisal of the characteristics and validity of the models. This review compiles common kinetic models and discusses their origins, features, modified versions (if any), and applicability with regard to liquid adsorption modeling for both batch adsorption and dynamic adsorption systems. Indiscriminate applications, ambiguities, and controversies are highlighted and clarified. The appropriateness of linear regression for correlating kinetic data is discussed. This review concludes with a note on the current scenario and the future of kinetics modeling of liquid adsorption.

Insight into the adsorption kinetics models for the removal of contaminants from aqueous solutions

Organic-Inorganic Hybrid Materials and Their Applications

The thermodynamics of aniline adsorption from aqueous solution on polyvinyl alcohol Sn(IV) tungstate nano composite cation-exchanger was studied. The nano composite cation-exchanger was prepared by surfactant assisted sol–gel precipitation method and characterized to elucidate the morphology, particle size, crystallinity and structure using SEM, TEM, X-RAY and FTIR. The nano composite cation-exchanger possessed flakes like morphology with particle size in the nano range. The analytical applicability and thermodynamic parameters like ΔH, ΔG and ΔS of this nano composite were also calculated. The thermodynamic parameters showed that the adsorption of aniline onto nano composite cation-exchanger is feasible, spontaneous and exothermic.

Nano-composite cation-exchanger polyvinyl alcohol Sn(IV) tungstate

In the present investigation, laboratory Synthesized Graphene Oxide (GO) as a nano-filler was used in Polyetherimide (PEI) flat-sheet membranes (PM). The PEI flat-sheet membrane was fabricated through a dry-thermal treatment (DTT) method. The effects of fabrication method were investigated on Polyetherimide-GO membrane prepared by dry-thermal treatment (PMDTT). The morphological structure was investigated via different characterization; Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), X-ray diffraction (XRD), transmission electron microscopy (TEM), Contact angle measurement and Raman spectra. The results indicated that, the hybrid PMDTT membrane displayed reasonably better pervaporation separation performance in comparison to neat PMDTT membranes. The concentrations of water at the permeate side of hybrid and neat PMDTT membrane were 99.3 and 90.9 wt.% respectively. Hybrid membranes showed a 78.3% enhanced permeation rate. Enhancement of pervaporation property of hybrid PMDTT membrane could be ascribed mainly due to the presence of graphene oxide in the dense top layer. Overall, the blending of graphene oxide in hybrid PMDTT membranes could be a promising approach for enhancing the pervaporation properties of the membranes.

Inamuddin

Papers

Organic-Inorganic Hybrid Materials and Their Applications

Nano-composite cation-exchanger polyvinyl alcohol Sn(IV) tungstate

Pervaporation dehydration of bio-fuel (n-butanol) by dry thermal treatment membrane

Statistical modeling and interpretation of Sono-assisted adsorption mechanism of Crystal Violet dye on FeTiPbO Nanocomposite

Investigation of transport properties of polyvinyl chloride based polyvinyl alcohol Sn(IV) tungstate composite membrane