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

Preface Organic-Inorganic Composite Polymer Electrolyte Membranes for Fuel Cells Surface-Confined Inorganic-Organic Hybrid Materials for Sensor Functionalities Organic-inorganic Composite Materials as Sorbents & Ion-exchangers used in Environmental Protection Organic-inorganic Composites for Solar Cells Organic-inorganic Composite Coatings Polymer Electrolyte Membranes & Electrodes Fabricated Using Plasma Method & Their Applications in Proton Exchange Membrane Fuel Cells Polymer/Ceramic/Metal Composites for Automobiles Light Emission from Organic-Inorganic Composite Materials Bimetal Composites for Application to a Cleaner Environment CeO2 based Electro-ceramic Composite Materials for Solid Oxide Fuel Cell Applications Composite Materials in Dental Applications Organic/Inorganic Composites for Energy Storage in Electrochemical Capacitors Nanocomposite Coatings for Corrosion Control Composite Materials for Orthopaedic Aids Biphasic Layer Materials in Thin Layer Chromatographic Analysis of Inorganic & Organic Matrices Spectroscopic, Morphological & Electrochemical Properties of Polyaniline:Fly Ash Nano Composites Synthesis & Spectro-chemical Interrogation of Metal Oxide Modified Polypyrrole Hybrid Composites Polymer Composites: Toxicity, Environment & Human Health.

Advanced organic-inorganic composites : materials, devices and allied applications

The human sweet taste receptor (T1R2) monomer-a member of the G-protein coupled receptor family that detects a wide variety of chemically and structurally diverse sweet tasting molecules, is known to pose a significant threat to human health. Protein that lack crystal structure is a challenge in structure-based protein design. This study focused on the interaction of the T1R2 monomer with rebaudioside A (Reb-A), a steviol glycoside with potential use as a natural sweetener using in-silico and biosensing methods. Herein, homology modelling, docking studies, and molecular dynamics simulations were applied to elucidate the interaction between Reb-A and the T1R2 monomer. In addition, the electrochemical sensing of the immobilised T1R2-Reb-A complex with zinc oxide nanoparticles (ZnONPs) and graphene oxide (GO) were assessed by testing the performance of multiwalled carbon nanotube (MWCNT) as an adsorbent experimentally. Results indicate a strong interaction between Reb-A and the T1R2 receptor, revealing the stabilizing interaction of the amino acids with the Reb-A by hydrogen bonds with the hydroxyl groups of the glucose moieties, along with a significant amount of hydrophobic interactions. Moreover, the presence of the MWCNT as an anchor confirms the adsorption strength of the T1R2-Reb-A complex onto the GO nanocomposite and supported with electrochemical measurements. Overall, this study could serve as a cornerstone in the development of electrochemical immunosensor for the detection of Reb-A, with applications in the food industry.

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An in-silico layer-by-layer adsorption study of the interaction between Rebaudioside A and the T1R2 human sweet taste receptor: modelling and biosensing perspectives.

Food Applications of Nanotechnology

The montmorillonite (MT) clay is recently a current topic to study its utilization as additive and drug carrier material at the research level. Bentonite is a major part of MT which has already been approved as an excipient. These nano clay composites appeal their use in various dosing form, mainly for controlled release of the drug. MT clay has the special features that make it efficient for the loading of drug and its release. There have been a number of research works that report the controlled drug release and targeted drug release through MT clay in drug delivery. Apart from drug release montmorillonite has also been used as a carrier for delivery of macromolecules (proteins, DNA, nucleotide) that can enter into the interlayer space up to a certain extent while processing. Modification of clay leads to the intercalation of organophilic materials into the interlayer space of the clay which helps to weaken the interaction of interlayer of the clay that enhances the interlayer gap and upgrades the compatibility of clay with the polymer. These bionanocomposites acquire several qualities such as dimensional stability, mechanical strength, better surface area, low density, etc.

Montmorillonite clay nanocomposites for drug delivery

This study aims to design a new nanocomposite as a supporting material for wiring the enzyme to develop a bioanode in the enzymatic biofuel cell (EBFC). In this work, polyaniline-based nanocomposite was synthesized by in situ polymerization of aniline monomer. The zeta potential study of the nanofillers was carried out, which reveals the interaction between the nanofillers. The synthesized nanocomposite (MWCNT/ZnS/AgNWs/PANI) was characterized by analytical techniques, such as Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction spectroscopy (XRD). Furthermore, the surface morphology and the in-depth information of the synthesized nanocomposite were displayed by scanning electron microscopy (SEM) and transmission electron microscopy (TEM), respectively. In addition, the as-synthesized nanocomposite and the designed bioanode underwent the electrochemical assessment using different electrochemical techniques such as cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and linear sweep voltammetry (LSV) for evaluating the electrochemical behavior of the fabricated anodes. The electrochemically regulated bioanode (MWCNT/ZnS/AgNWs/PANI/Frt/GOx) obtained an open-circuit voltage of 0.55 V and produced a maximal current density of 7.6 mA cm−2 at a glucose concentration of 50 mM prepared in phosphate buffer solution (PBS) (pH 7.0) as a supporting electrolyte at a scan rate of 100 mV s−1.

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Inamuddin

Papers

Advanced organic-inorganic composites : materials, devices and allied applications

An in-silico layer-by-layer adsorption study of the interaction between Rebaudioside A and the T1R2 human sweet taste receptor: modelling and biosensing perspectives.

Food Applications of Nanotechnology

Montmorillonite clay nanocomposites for drug delivery

ZnS Quantum Dots Decorated on One-Dimensional Scaffold of MWCNT/PANI Conducting Nanocomposite as an Anode for Enzymatic Biofuel Cell