Direct Yellow 8 Azo Removal by Bentonite Clay Solution: Experimental and Theoretical Studies

2021 ◽  
Vol 19 (5) ◽  
pp. 120-131
Author(s):  
Sanaa Tareq ◽  
Masar Ali Awad ◽  
Khawla Kani Jasim ◽  
Shahad Kadhim Taher ◽  
Mustafa M. Kadhim
Keyword(s):  
Density Functional ◽  
Water Solution ◽  
Bentonite Clay ◽  
Kinetic Studies ◽  
Batch Adsorption ◽  
Total Electron Density ◽  
Total Electron ◽  
Equilibrium Data ◽  
Gibb’S Free Energy ◽  
Kinetic Calculations

In the theoretical part, removal of direct yellow 8 (DY8) from water solution was accomplished using Bentonite Clay as an adsorbent. Under batch adsorption, the adsorption was observed as a function of contact time, adsorbent dosage, pH, and temperature. The equilibrium data were fitted with the Langmuir and Freundlich adsorption models, and the linear regression coefficient R2 was used to determine the best fitting isotherm model. thermodynamic parameters of the ongoing adsorption mechanism, such as Gibb's free energy, enthalpy, and entropy, have also been measured. The batch method was also used for the kinetic calculations, and the day's adsorption assumes first-order rate kinetics. The kinetic studies also show that the intraparticle diffusion process was active. Density Functional Theory (DFT) was used to study the dye structure with Gaussian 09 and predict the active site in a molecule using total electron density (TED) and electrostatic surface potential (ESP).

scholarly journals Adsorption of Congo, Red Rhodamine B and Disperse Blue Dyes From Aqueous Solution onto Raw Flint Clay

2012 ◽  
Vol 9 (4) ◽  
pp. 680-688 ◽  
Author(s):  
Baghdad Science Journal
Keyword(s):  
Rhodamine B ◽  
Congo Red ◽  
Water Solution ◽  
Diffusion Mechanism ◽  
Batch Adsorption ◽  
Kinetic Measurements ◽  
Equilibrium Data ◽  
Rate Kinetics ◽  
Kinetic Investigations ◽  
Gibb’S Free Energy

Removal of Congo red, Rhodamine B, and Dispers Blue dyes from water solution have been achieved using Flint Clay as an adsorbent. The adsorption was studied as a function of contact time, adsorbent dose, pH, and temperature under batch adsorption technique. The equilibrium data fit with Langmuir, Freundlich and Toth models of adsorption and the linear regression coefficient R2 was used to elucidate the best fitting isotherm model. Different thermodynamic parameters, namely Gibb’s free energy, enthalpy and entropy of the on-going adsorption process have also been evaluated. Batch technique has been employed for the kinetic measurements and the adsorption of the three dyes follows a second order rate kinetics. The kinetic investigations also reveal that intraparticle diffusion mechanism was operative

scholarly journals Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

2020 ◽  
Author(s):  
Tianyu Zhu ◽  
Troy Van Voorhis
Keyword(s):  
Dipole Moment ◽  
Dielectric Properties ◽  
Liquid Water ◽  
Density Functional ◽  
Bulk Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Design Strategies ◽  
Total Electron Density ◽  
Total Electron

<p>The dipole moment of a single water molecule in liquid water has been a critical concept for understanding water’s dielectric properties. In this work, we investigate the dipole moment of liquid water through a self-attractive Hartree (SAH) decomposition of total electron density computed by density functional theory, on water clusters sampled from ab initio molecular dynamics simulation of bulk water. By adjusting one parameter that controls the degree of density localization, we reveal two distinct pictures of water dipoles that are consistent with bulk dielectric properties: a localized picture with smaller and less polarizable monomer dipoles, and a delocalized picture with larger and more polarizable monomer dipoles. We further uncover that the collective dipole-dipole correlation is stronger in the localized picture and is key to connecting individual dipoles with bulk dielectric properties. Based on these findings, we suggest considering both individual and collective dipole behaviors when studying the dipole moment of liquid water, and propose new design strategies for developing water models.</p>

scholarly journals Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

2020 ◽  
Author(s):  
Tianyu Zhu ◽  
Troy Van Voorhis
Keyword(s):  
Dipole Moment ◽  
Dielectric Properties ◽  
Liquid Water ◽  
Density Functional ◽  
Bulk Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Design Strategies ◽  
Total Electron Density ◽  
Total Electron

<p>The dipole moment of a single water molecule in liquid water has been a critical concept for understanding water’s dielectric properties. In this work, we investigate the dipole moment of liquid water through a self-attractive Hartree (SAH) decomposition of total electron density computed by density functional theory, on water clusters sampled from ab initio molecular dynamics simulation of bulk water. By adjusting one parameter that controls the degree of density localization, we reveal two distinct pictures of water dipoles that are consistent with bulk dielectric properties: a localized picture with smaller and less polarizable monomer dipoles, and a delocalized picture with larger and more polarizable monomer dipoles. We further uncover that the collective dipole-dipole correlation is stronger in the localized picture and is key to connecting individual dipoles with bulk dielectric properties. Based on these findings, we suggest considering both individual and collective dipole behaviors when studying the dipole moment of liquid water, and propose new design strategies for developing water models.</p>

scholarly journals Adsorption of Hexavalent Chromium from Aqueous Solution Using Chemically Activated Carbon Prepared from Locally Available Waste of Bamboo (Oxytenanthera abyssinica)

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Tamirat Dula ◽  
Khalid Siraj ◽  
Shimeles Addisu Kitte
Keyword(s):  
Activated Carbon ◽  
Hexavalent Chromium ◽  
Freundlich Isotherm ◽  
Kinetic Studies ◽  
Batch Adsorption ◽  
Koh Activation ◽  
Order Kinetic ◽  
Oxytenanthera Abyssinica ◽  
Equilibrium Data ◽  
Order Kinetic Model

This study reports on the adsorption of Hexavalent Chromium from aqueous solutions using activated carbon prepared from bamboo (Oxytenanthera abyssinica) waste by KOH activation heating in an electrical furnace at 1073 K for 3 hrs. Batch adsorption experiments were also carried out as a function of pH, contact time, initial concentration of the adsorbate, adsorbent dosage, and temperature of the solution. Kinetic studies of the data showed that the adsorption follows the pseudo-second-order kinetic model. Thermodynamic parameters showed that adsorption on the surface of BWAC was feasible, spontaneous in nature, and exothermic between temperatures of 298 and 318 K. The equilibrium data better fitted the Freundlich isotherm model for studying the adsorption behavior of Hexavalent Chromium by BWAC. IR spectrum for loaded and unloaded BWAC was obtained using FT-IR spectrophotometer. Adsorption efficiency and capacity of Hexavalent Chromium were found to be 98.28% at pH 2 and 59.23 mg/g at 300 K.

Acrylonitrile (AN)–Cu9(100) interfaces: Electron distribution and nature of bonded interactions

2003 ◽  
Vol 81 (6) ◽  
pp. 542-554 ◽  
Author(s):  
Petar M Mitrasinovic
Keyword(s):  
Electron Density ◽  
Molecular Orbital ◽  
Density Functional ◽  
Electron Distribution ◽  
Atomic Orbital ◽  
Interfacial Interactions ◽  
Total Electron Density ◽  
Total Electron ◽  
Topological Features ◽  
The One

There is a fundamental interest in the investigation of the interfacial interactions and charge migration processes between organic molecules and metallic surfaces from a theoretical standpoint. Quantum mechanical (QM) concepts of bonding are contrasted, and the vital importance of using combined QM methods to explore the nature of the interfacial interactions is established. At the one-electron level, the charge distribution and nature of bonded interactions at the AN–Cu9(100) (neutral and charged (–1)) interfaces are investigated by both the Becke (B) – Vosko (V) – Wilk (W) – Nusair (N)/DZVP density functional theory (DFT) method and the MP2/6–31+G* strategy within the conceptual framework provided by natural bond orbital (NBO) – natural atomic orbital (NAO) population analysis and Atoms-In-Molecules (AIM) theory. By this approach, the interfacial interactions are given physical definitions free of any assumptions and are visualized by using the topological features of the total electron density. A natural link between the electron density on the one side and the shapes (not energies) of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) on the other side is clarified. The question of whether the spatial extents of the HOMO and LUMO resemble the corresponding spatial maps of the negative (charge locally concentrated) and positive (charge locally depleted) Laplacian of the total electron density in [AN–Cu9(100)]–1 is addressed.Key words: AN–Cu9(100) interfaces, NBO–NAO population, electron distribution, AIM, bonded interactions.

Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study

2014 ◽  
Vol 70 (3) ◽  
pp. 568-579 ◽  
Author(s):  
Gnanasekaran Rajalakshmi ◽  
Venkatesha R. Hathwar ◽  
Poomani Kumaradhas
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Intermolecular Interactions ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Direct Methods ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Total Electron Density ◽  
Total Electron

An experimental charge-density analysis of pyrazinamide (a first line antitubercular drug) was performed using high-resolution X-ray diffraction data [(sin θ/λ)max= 1.1 Å−1] measured at 100 (2) K. The structure was solved by direct methods usingSHELXS97 and refined bySHELXL97. The total electron density of the pyrazinamide molecule was modeled using the Hansen–Coppens multipole formalism implemented in theXDsoftware. The topological properties of electron density determined from the experiment were compared with the theoretical results obtained fromCRYSTAL09at the B3LYP/6-31G** level of theory. The crystal structure was stabilized by N—H...N and N—H...O hydrogen bonds, in which the N3—H3B...N1 and N3—H3A...O1 interactions form two types of dimers in the crystal. Hirshfeld surface analysis was carried out to analyze the intermolecular interactions. The fingerprint plot reveals that the N...H and O...H hydrogen-bonding interactions contribute 26.1 and 18.4%, respectively, of the total Hirshfeld surface. The lattice energy of the molecule was calculated using density functional theory (B3LYP) methods with the 6-31G** basis set. The molecular electrostatic potential of the pyrazinamide molecule exhibits extended electronegative regions around O1, N1 and N2. The existence of a negative electrostatic potential (ESP) region just above the upper and lower surfaces of the pyrazine ring confirm the π-electron cloud.

scholarly journals Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

2020 ◽  
Author(s):  
Tianyu Zhu ◽  
Troy Van Voorhis
Keyword(s):  
Dipole Moment ◽  
Dielectric Properties ◽  
Liquid Water ◽  
Density Functional ◽  
Bulk Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Design Strategies ◽  
Total Electron Density ◽  
Total Electron

<p>The dipole moment of a single water molecule in liquid water has been a critical concept for understanding water’s dielectric properties. In this work, we investigate the dipole moment of liquid water through a self-attractive Hartree (SAH) decomposition of total electron density computed by density functional theory, on water clusters sampled from ab initio molecular dynamics simulation of bulk water. By adjusting one parameter that controls the degree of density localization, we reveal two distinct pictures of water dipoles that are consistent with bulk dielectric properties: a localized picture with smaller and less polarizable monomer dipoles, and a delocalized picture with larger and more polarizable monomer dipoles. We further uncover that the collective dipole-dipole correlation is stronger in the localized picture and is key to connecting individual dipoles with bulk dielectric properties. Based on these findings, we suggest considering both individual and collective dipole behaviors when studying the dipole moment of liquid water, and propose new design strategies for developing water models.</p>

Isotherms and kinetic studies on adsorption of Hg(II) ions onto Ziziphus spina-christi L. from aqueous solutions

2016 ◽  
Vol 5 (2) ◽  
Author(s):  
Ali Hashem ◽  
Alaauddin Al-Anwar ◽  
Negma M. Nagy ◽  
Doaa M. Hussein ◽  
Sara Eisa
Keyword(s):  
Experimental Data ◽  
Aqueous Solutions ◽  
Low Cost ◽  
Kinetic Studies ◽  
Plant Residue ◽  
Batch Adsorption ◽  
Pseudo First Order Reaction ◽  
Solution Ph ◽  
Equilibrium Data ◽  
Pseudo Second Order

AbstractL. (ZscL) is a plant residue that has been used as adsorbent for the removal of Hg(II) ions from an aqueous solution. The ability of ZscL to adsorb Hg(II) ions was investigated by using the batch adsorption procedure. It was characterized by Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) to support the adsorption of Hg(II) ions. The effects of various parameters on the adsorption process, such as contact time, adsorbent concentration, solution pH and initial concentrations of metal ions were studied to optimize the conditions for maximum adsorption. Experimental equilibrium data were fitted to the Freundlich, Langmuir, Dubinin-Radushkevich, Halsey and Temkin (two parameter models), Redlich-Peterson, Sips, Khan, Hill, Radke-Prausnitz, Langmuir-Freundlich and Toth (three parameter models), Fritz-Schlunder and Baudu (four parameter models) and Fritz-Schlunder (five parameter model) at 30°C by using nonlinear regression analysis. The examination of error analysis methods showed that the Halsey model provides the best fit for experimental data compared with the other isotherms. Various kinetic models have been applied to the experimental data to predict the adsorption kinetics. It was found that pseudo-second-order rate was better obeyed than pseudo-first-order reaction, supporting that the chemisorption process was involved. The obtained results show that ZscL can be used as an effective and natural low-cost adsorbent for the removal of Hg(II) ions from aqueous solutions.

scholarly journals The Adsorption of Pb, Zn, Cu, Ni, and Cd by Modified Ligand in a Single Component Aqueous Solution: Equilibrium, Kinetic, Thermodynamic, and Desorption Studies

2017 ◽  
Vol 2017 ◽  
pp. 1-15 ◽  
Author(s):  
E. Igberase ◽  
P. Osifo ◽  
A. Ofomaja
Keyword(s):  
Metal Ions ◽  
Kinetic Studies ◽  
Entropy Change ◽  
Model Fit ◽  
Aminobenzoic Acid ◽  
Adsorption Parameters ◽  
Chitosan Beads ◽  
Equilibrium Data ◽  
Pseudo Second Order ◽  
Gibb’S Free Energy

In this investigation, an amino functionalized adsorbent was developed by grafting 4-aminobenzoic acid onto the backbone of cross-linked chitosan beads. The 3 sets of beads including chitosan (CX), glutaraldehyde cross-linked chitosan (CCX), and 4-aminobenzoic acid grafted cross-linked chitosan (FGCX) were characterized by FTIR, XRD, SEM, and TGA. The water content and amine concentration of FGCX were determined. The effect of adsorption parameters was studied and the optimum was used for further studies. Equilibrium data was obtained from the adsorption experiment carried out at different initial concentration; the data were applied in isotherm, thermodynamics, and kinetic studies. The Langmuir and Dubinin-Kaganer-Radushkevich (DKR) models were successful in describing the isotherm data for the considered metal ions while the Freundlich and Temkin model fit some of the considered metal ions. Pseudo-second-order and intraparticle model described the kinetic data quite well. Thermodynamic parameters such as Gibb’s free energy change (ΔGo), enthalpy change (ΔHo), and entropy change (ΔSo) were calculated and the results showed that the adsorption of Pb, Cu, Ni, Zn, and Cd ions onto FGCX is spontaneous and endothermic in nature. Regeneration of the spent adsorbent was efficient for the considered metal ions.

scholarly journals Adsorption of Congo Red Dye from Aqueous Solution onto Natural and Modified Bauxite Clays

2017 ◽  
Vol 14 (1) ◽  
pp. 167-180 ◽  
Author(s):  
Baghdad Science Journal
Keyword(s):  
Congo Red ◽  
Batch Adsorption ◽  
General Shape ◽  
Congo Red Dye ◽  
Before And After ◽  
Equilibrium Data ◽  
Best Fitting ◽  
Enthalpy And Entropy ◽  
Gibb’S Free Energy ◽  
Red Dye

The adsorption behavior of congo red dye from its aqueous solutions was investigated onto natural and modified bauxite clays. Both bauxite and modified bauxite are primarily characterized by using, FTIR, SEM, AFM, and XRD. Several variables are studied as a function of adsorption including contact time, adsorbent weight, pH, ionic strength, particle size and temperature under batch adsorption technique. The absorbance of the solution before and after adsorption was measured spectrophotometrically. The equilibrium data fit with Langmuir model of adsorption and the linear regression coefficient R2 is found to be 0.9832 and 0.9630 for natural and modified bauxite respectively at 37.5°C which elucidate the best fitting isotherm model. The general shape of the adsorption isotherm of congo red on natural and modified bauxite is consistent with (H-type) on the Giles classification. Different thermodynamic parameters such as Gibb's free energy, enthalpy and entropy of the on-going adsorption process have also been evaluated. The thermodynamic analyses of the congo red adsorption on natural and modified bauxite indicate that the systems are endothermic in nature

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