Journal ArticleDOI
Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials.
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TLDR
In this paper, a computational assessment of the mechanism and thermodynamics of the adsorption of 18 most common pharmaceuticals (acetaminophen, acetylsalicylic acid, atenolol, caffeine, carbamazepine, clofibric acid, diclofenac, fluoxetine, gemfibrozil, ibuprofen, ketoprofen and naproxen) on four different carbon-based nanomaterials (pristine/functionalised graphene and carbon nanotube) in two different solventsAbout:
This article is published in Journal of Hazardous Materials.The article was published on 2021-03-02. It has received 17 citations till now. The article focuses on the topics: Adsorption.read more
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Modern Carbon-Based Materials for Adsorptive Removal of Organic and Inorganic Pollutants from Water and Wastewater.
Vera I. Isaeva,M. D. Vedenyapina,Alexandra Yu. Kurmysheva,Dirk Weichgrebe,Rahul Ramesh Nair,Ngoc Phuong Thanh Nguyen,Leonid M. Kustov +6 more
TL;DR: In this paper, a review of the next generation carbon-based adsorbents and analysis of their adsorption performance including possible adorption mechanisms is presented. But the authors focus on the preparation and modification of these next-generation carbonbased adorbents.
Journal ArticleDOI
Adsorption of a wide variety of antibiotics on graphene-based nanomaterials: A modelling study.
TL;DR: In this article , the authors used molecular modeling to generate the most comprehensive (to date) adsorption dataset for pristine and functionalised graphene interacting with 8 β-lactams, 3 macrolide, 12 quinolone, 4 tetracycline, 15 sulphonamide, trimethoprim, 2 lincosamide, 2 phenicole and 4 nitroimidazole antibiotics, and their transformation products in water and n-octanol.
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Recent advances in eco-friendly composites derived from lignocellulosic biomass for wastewater treatment
Journal ArticleDOI
Next-generation graphene oxide additives composite membranes for emerging organic micropollutants removal: Separation, adsorption and degradation.
Beenish Mustafa,Tariq Mehmood,Zhiyuan Wang,Abdoulmohammad Gholamzadeh Chofreh,and Shoucang Shen,Bing Yang,Jun Yuan,Chang Zi Wu,Yangbowen Liu,Wen Jian Lu,Weiwei Hu,Liang Wang,Geliang Yu +12 more
TL;DR: In this paper , a critical review highlights the recent advancements in the synthesis of next-generation Graphene oxide (GO) membranes with diverse membrane substrates such as ceramic, polyethersulfone (PES), and polyvinylidene fluoride (PVDF).
Journal ArticleDOI
Adsorption and thermal degradation of Atenolol using carbon materials: Towards an advanced and sustainable drinking water treatment
Helena García-Rosero,Luis A. Romero-Cano,Angelica Aguilar-Aguilar,Esther Bailón-García,Ana P. Carvalho,Agustín F. Pérez-Cadenas,Francisco Carrasco-Marín +6 more
TL;DR: In this paper , a biocarbon was designed from Melia Azedarach stones, which has a high surface area (1230 m2 g−1) with mainly oxygenated groups; these properties give it exceptional characteristics for removing Atenolol.
References
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
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Multiwfn: a multifunctional wavefunction analyzer.
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Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
TL;DR: The SMD model may be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space, including, for example, the conductor-like screening algorithm.
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A review on emerging contaminants in wastewaters and the environment: current knowledge, understudied areas and recommendations for future monitoring.
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