In present study, removal of nickel ions (Ni (II)) from synthetic wastewater using Fe3O4 nanoparticles modified by oak shell was investigated. The FTIR analysis of the adsorbent suggested the occurrence of interaction between the carboxyl group on oak shell modified magnetic nanoparticles (OSMMN) surface and Ni (II). Also, the morphology and size of the adsorbent were observed by SEM and TEM. Additionally, the effect of different parameters such as contact time, adsorbent dose, solution pH and initial concentration of nickel (II) ions were investigated on the adsorption of nickel. The adsorption experiments showed that the maximum Ni(II) adsorption was obtained as contact time = 15 min, temperature = 25 °C, adsorbent dosage = 2.6 g/L, and pH = 4.5. In these conditions, 93.88% Ni(II) was removed from aqueous solution. Moreover, in order to study equilibrium behavior of adsorption, Langmuir and Freundlich isotherm models were applied. The results showed that the experimental data were fitted well with the Langmuir isotherm model, and the maximum adsorption capacity of the adsorbent using Langmuir model was determined to be 454.54 mg/g which was a considerable amount.
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J Chem Phys
January 2025
Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, Tennessee 37830, USA.
The linear scaling divide-expand-consolidate (DEC) framework is expanded to include unrestricted Hartree-Fock references. By partitioning the orbital space and employing local molecular orbitals, the full molecular calculation can be performed as independent calculations on individual fragments, making the method well-suited for massively parallel implementations. This approach also incorporates error control through the fragment optimization threshold (FOT), which maintains precision and consistency throughout the calculations.
View Article and Find Full Text PDFNanoscale
January 2025
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA.
J Chem Inf Model
December 2024
Department of Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, United States.
-average sampling of structures from molecular dynamics (AIMD) simulations can be used to predict theoretical extended X-ray absorption fine structure (EXAFS) signals that closely match experimental spectra. However, AIMD simulations are time-consuming and resource-intensive, particularly for solvated lanthanide ions, which often form multiple nonrigid geometries with high coordination numbers. To accelerate the characterization of lanthanide structures in solution, we employed the Northwest Potential Energy Surface Search Engine (NWPEsSe), an adaptive-learning global optimization algorithm, to efficiently screen first-shell structures.
View Article and Find Full Text PDFAdv Mater
December 2024
Department of Chemical Engineering and SUNCAT Center for Interface Science and Catalysis, Stanford University, 443 via Ortega, Stanford, CA, 94305, USA.
Encapsulation of metal nanoparticles within oxide materials has been shown as an effective strategy to improve activity, selectivity, and stability in several catalytic applications. Several approaches have been proposed to encapsulate nanoparticles, such as forming core-shell structures, growing ordered structures (zeolites or metal-organic frameworks) on nanoparticles, or directly depositing support materials on nanoparticles. Here, a general nanocasting method is demonstrated that can produce diverse encapsulated metal@oxide structures with different compositions (Pt, Pd, Rh) and multiple types of oxides (AlO, AlO-CeO, ZrO, ZnZrO, InO, MnO, TiO) while controlling the size and dispersion of nanoparticles and the porous structure of the oxide.
View Article and Find Full Text PDFJ Phys Chem B
November 2024
Department of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.
In this study, we investigate the quaternary ammonium-based ionic liquid (QAIL), methyltrioctylammonium bis(trifluoromethylsulfonyl)imide, [N][TFSI], utilizing small angle neutron scattering (SANS) measurements and polarizable molecular dynamics (MD) simulations to characterize the short- and long-range liquid structure. Scattering structure factors show signatures of three length scales in reciprocal space indicative of alternating polarity ( ∼ 0.44 Å), charge ( ∼ 0.
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