scholarly journals Separation of Methylene Blue Dye from Aqueous Solution Using Triton X-114 Surfactant

2014 ◽  
Vol 2014 ◽  
pp. 1-16 ◽  
Author(s):  
Arunagiri Appusamy ◽  
Prabisha Purushothaman ◽  
Kalaichelvi Ponnusamy ◽  
Anantharaj Ramalingam
Keyword(s):  
Methylene Blue ◽  
Interaction Energy ◽  
Cloud Point Extraction ◽  
Basis Set ◽  
Blue Dye ◽  
Blue Water ◽  
Interaction Energies ◽  
Hartree Fock ◽  
Triton X ◽  
Physical And Chemical

In this study, the interaction energy between Triton X-114 surfactant + methylene blue or water and methylene blue + water was investigated using Hartree-Fock (HF) theory with 6-31G* basis set. The results of structures and interaction energies show that these complexes have good physical and chemical interactions at atom and molecular levels. However, the Triton X-114 surfactant + methylene blue complex shows stronger molecular interaction compared to other complexes systems. The order of the interaction energy is 4303.472023 (Triton X-114 surfactant + water) > -1222.962 (methylene blue + water) > -3573.28 (Triton X-114 surfactant + methylene blue) kJ·mole−1. Subsequently, the cloud point extraction was carried out for 15 ppm of methylene blue in a mixture at 313.15 and 323.15 K over the surfactant concentration range from 0.01 M to 0.1 M. From the measured data, the excess molar volume was calculated for both phases. The results show a positive deviation in the dilute phase and a negative deviation in the surfactant rich phase. It is confirmed that the interaction between Triton X-114 and methylene blue is stronger than other complex systems due to the presence of chemical and structural orientation. The concentration of dyes and surfactant in the feed mixture and temperature effect in both phases has been studied. In addition, the thermodynamics feasibility and efficiency of the process have also been investigated.

scholarly journals Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5487
Author(s):  
Rodrigo A. Lemos Silva ◽  
Demetrio A. da Silva Filho ◽  
Megan E. Moberg ◽  
Ted M. Pappenfus ◽  
Daron E. Janzen
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Basis Set ◽  
Interaction Energies ◽  
Functional Theory ◽  
Basis Set Superposition Error ◽  
Reduced Density Gradient ◽  
Moller Plesset ◽  
Reduced Density

X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C-H···O and N-H···O interactions. Employing Møller–Plesset second-order perturbation theory (MP2) and density functional theory (DFT), the basis set superposition error (BSSE) corrected interaction energy (Eint(BSSE)) was determined using a supramolecular approach. The Eint(BSSE) results were compared with interaction energies obtained by Quantum Theory of Atoms in Molecules (QTAIM)-based methods. Reduced Density Gradient (RDG), QTAIM and Natural bond orbital (NBO) calculations provided insight into possible pathways for the intermolecular interactions examined. Comparative analysis employing the electron density at the bond critical points (BCP) and molecular electrostatic potential (MEP) showed that the interaction energies and the relative orientations of the monomers in the dimers may in part be understood in light of charge redistribution in these two compounds.

scholarly journals Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

2021 ◽  
Author(s):  
Katarzyna Madajczyk ◽  
Piotr Zuchowski ◽  
Filip Brzęk ◽  
Łukasz Rajchel ◽  
Dariusz Kędziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Basis Set ◽  
Interaction Energies ◽  
Intermolecular Interaction Energy ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation

<div>We introduce a dataset of 24 interaction energy curves of open-shell noncovalent dimers, referred to as the O24x5 dataset. The dataset consists of high-spin dimers up to eleven atoms selected to assure diversity with respect to interactions types: dispersion, electrostatics and induction. The benchmark interaction energies are obtained at the restricted open-shell CCSD(T) level of theory with complete basis set extrapolation aug-cc-pVQZ--> aug-cc-pV5Z.</div>

A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates

1988 ◽  
Vol 53 (11) ◽  
pp. 2495-2502 ◽  
Author(s):  
Helena Petrusová ◽  
Zdeněk Havlas ◽  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Basis Set ◽  
Dispersion Energy ◽  
Basis Set Superposition Error ◽  
Van Der Waals Molecules ◽  
Hartree Fock ◽  
Stabilization Energies

Stabilization energies for the title van der Waals molecules were calculated for various mutual orientations of the subsystems. The interaction energy was expressed as a sum of three contributions: the Hartree-Fock interaction energy, the basis set superposition error and the dispersion energy. The potential energy minima represent reasonably good estimates of the structures of the van der Waals molecules.

scholarly journals Orbital reorganization and its energies in the interaction of CO with Sc, Fe, and Cu

1992 ◽  
Vol 70 (2) ◽  
pp. 301-308 ◽  
Author(s):  
Kazuo Hirai ◽  
Nobuhiro Kosugi
Keyword(s):  
Charge Transfer ◽  
Interaction Energy ◽  
Metal Carbonyl ◽  
Reorganization Energy ◽  
Energy Partitioning ◽  
Basis Set ◽  
Energy Contribution ◽  
Transfer Effects ◽  
Hartree Fock ◽  
Back Donation

The interaction of CO with transition metals (M = Cu, Fe, and Sc) is analyzed using a newly developed method within the framework of the Hartree–Fock approximation. This method reveals reorganization of each orbital by the interaction and its energy contribution. To avoid the basis-set dependence in the energy partitioning, the orbital reorganization energy includes both polarization and charge-transfer effects; however, these effects are clearly distinguished by using orbital contours. The interaction in M–CO is discussed not only in terms of widely accepted components, such as metal 4s–4pσ polarization, CO 5σ – metal 3dσ donation, and metal 3dπ – CO 2π* backdonation, but also by using newly found components, metal 3dσ – 4s and 4s–3dσ polarization, CO 5σ – metal 4pσ donation, metal 3dσ – CO 6σ* back-donation, and CO 1π – 2π* polarization. Keywords: metal carbonyl, interaction energy, orbital reorganization.

Sol-Gel Sonochemical Triton X-100 Templated Synthesis of Fe2O3/ZnO Nanocomposites Toward Developing Photocatalytic Degradation of Organic Pollutants

2019 ◽  
Vol 0 (0) ◽  
Author(s):  
Doaa A. Ali ◽  
Emad E. El-Katori ◽  
Ensaf Aboul Kasim
Keyword(s):  
Methylene Blue ◽  
Photocatalytic Degradation ◽  
Photocatalytic Performance ◽  
Sol Gel ◽  
Point Of Zero Charge ◽  
Blue Dye ◽  
Reduction Peak ◽  
Methylene Blue Dye ◽  
Triton X ◽  
The Impact

Abstract The existing work emphasizes mainly to advance the low surface features of zinc oxide (ZnO) by dispersion of Fe2O3 nanoparticles on the ZnO surface fabricated via a sol-gel route with Triton X-100 as a structure and capping agent to synthesis a novel series of Fe2O3/ZnO nanocomposites (NCs) with novel features assembling between the two nanoparticle materials. Fe2O3/ZnO is an effective semiconductor which has higher efficiency in the removal of numerous organic dyes and other pollutants. The NCs was characterized via HRTEM, XRD, FTIR, BET, RS and UV–Vis DRS. A photocatalytic performance of the fabricated Fe2O3/ZnO nanocomposites was estimated by continual degradation of the methylene blue dye (MB) as an organic pollutant in aqueous solution. The comparison between pure ZnO (NPs) and Fe2O3/ZnO (NCs) show advanced photocatalytic performance under both UV and sunlight irradiation. The impact of several parameters, for example, dopant contents, photocatalytic dosage, pH, chemical oxygen demand (COD) and point of zero charge (PZC) were evaluated and discussed. In addition, the protective species’ role was estimated via a radical scavenger route. The photo-degradation data shown that the Fe2O3/ZnO (10 wt%) semiconductor is the fit photocatalyst between the fabricated semiconductors for the methylene blue dye (MB) degradation. The intensity reduction peak of UV emission and the intensity increment of visible emission were led to the lessening in recombination between electrons and holes which are finally responsible for the maximum photocatalytic performance of Fe2O3/ZnO nanocomposites. The gained results confirmed that the dopant content is the major factor in photocatalytic degradation activity.

Cloud Point Extraction of Direct Blue 71 Dye using Triton X-100 as Nonionic Surfactant

2021 ◽  
Vol 58 (1) ◽  
pp. 27-32
Author(s):  
Moussa Alibrahim
Keyword(s):  
Cloud Point ◽  
Salt Concentration ◽  
Dye Removal ◽  
Cloud Point Extraction ◽  
Blue Dye ◽  
Ionic Surfactant ◽  
Optimal Conditions ◽  
Direct Blue ◽  
Triton X ◽  
Direct Blue 71

Abstract A surfactant-mediated cloud point extraction (CPE) method using the non-ionic surfactant Triton X-100 (TX-100) has been developed to remove the dye Direct Blue 71 (DB71) from a waste water. Most of the dye molecules are solubilized in the coacervate phase so that the dilute phase remains free of the dye. The effects of surfactant concentration, temperature and salt concentration on the different dye concentrations were studied to determine the optimal conditions for removing DB71. The concentration of DB71 in the dilute phase was measured using UV-Vis spectrophotometer. It was found that the separation of phases was complete and the recovery of DB71 was very effective in the presence of NaCl as an electrolyte. The results showed that up to 25 ppm DB71, i.e. more than 95%, can be quantitatively removed by cloud point extraction procedures in a single extraction at optimal conditions. It was also observed that at a dye concentration of 1 ppm, 100% of the blue dye DB71 can be directly removed with a TX-100 concentration of 12% by weight. At higher dye concentrations of up to 30 ppm, 94.7%-100% dye can be removed. The TX-100 concentration was 12 wt%, the salt concentration (NaCl) 0.005 M and the temperature 75°C. It is concluded that the surfactant mediated cloud point extraction method for dye removal can be an alternative to current dye removal methods.

scholarly journals Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

2021 ◽  
Author(s):  
Katarzyna Madajczyk ◽  
Piotr Zuchowski ◽  
Filip Brzęk ◽  
Łukasz Rajchel ◽  
Dariusz Kędziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Basis Set ◽  
Interaction Energies ◽  
Intermolecular Interaction Energy ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation

<div>We introduce a dataset of 24 interaction energy curves of open-shell noncovalent dimers, referred to as the O24x5 dataset. The dataset consists of high-spin dimers up to eleven atoms selected to assure diversity with respect to interactions types: dispersion, electrostatics and induction. The benchmark interaction energies are obtained at the restricted open-shell CCSD(T) level of theory with complete basis set extrapolation aug-cc-pVQZ--> aug-cc-pV5Z.</div>

FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIES

2004 ◽  
Vol 03 (01) ◽  
pp. 43-49 ◽  
Author(s):  
D. W. ZHANG ◽  
J. Z. H. ZHANG
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Protein Molecule ◽  
Interaction Energies ◽  
Hartree Fock ◽  
Ab Initio Computation ◽  
Moller Plesset ◽  
High Degree

A method to perform full quantum mechanical (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been developed. This new scheme, named molecular fractionation with conjugate caps (MFCC), decomposes a protein molecule into amino acid-based fragments. These individual fragments are properly treated to preserve the chemical property of the bonds that are cut. Through proper combination of interaction energies between the molecule and individual fragments and their conjugate caps, the full protein-molecule interaction energy can be obtained to a high degree-of-accuracy by full ab initio calculations. Here we report a benchmark full ab initio calculation of interaction energy between a HIV-1 gp41 protein (with 982 atoms) and a water molecule at various geometries using HF (Hartree Fock), DFT (density functional theory) and MP2 (second-order Moller-Plesset perturbation theory) methods on a standard workstation.

A Coupled Cluster Study of van der Waals Interactions of the He Atom with CN, NO and O2 Radicals

2004 ◽  
Vol 69 (1) ◽  
pp. 189-212 ◽  
Author(s):  
Juraj Raab ◽  
Andrej Antušek ◽  
Stanislav Biskupič ◽  
Miroslav Urban
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Potential Energy Surfaces ◽  
Van Der Waals ◽  
Transition States ◽  
Basis Set ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Interaction Energies ◽  
Energy Surfaces

The partially spin-adapted coupled cluster method with the restricted open-shell Hartree- Fock reference was applied to calculations of interaction energies between the helium atom and the three radicals, CN (2Σ), NO (2Π), and O2 (3Sg-). Basis set dependences with medium-augmented correlation consistent basis sets were alleviated by using extrapolations to the basis set limit which were based on aug-cc-pVTZ and aug-cc-pVQZ results. The two-dimensional potential energy surfaces were fitted by exponential and polynomial functions. Minima and transition states were located. Potential energy surfaces are very floppy, especially for HeCN. This complex exhibits the weakest van der Waals interaction, the electronic interaction energy being 92 μEh. Interaction energy in HeNO is 122 μEh, almost the same as was found for HeO2 (124 μEh). Considering zero-point-vibrational corrections, the dissociation energy of HeCN, HeNO, and HeO2 is 4.6, 6.6, and 7.3 cm-1, respectively. This sequence of the magnitude of interaction energies and the structural data for global and local minima and transition states were compared with available literature data. No simple link between the magnitude of intermolecular forces and dipole moments and dipole polarizabilities of CN, NO, and O2 was found. The low-order long-range model based on the induction and dispersion forces is completely useless in the assessment of the sequence of the size of intermolecular interactions of the HeCN, HeNO, and HeO2 complexes.

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