An advanced combination of density functional theory simulations and statistical physics modeling in the unveiling and prediction of adsorption mechanisms of 2,4-D pesticide to activated carbon

Calculation of adsorption isotherms by statistical physics models: a review

(2021) Otheman Amrhar et al.   Environmental Chemistry Letters

An overview of forest residues as promising low-cost adsorbents

(2021) Yasmin Vieira et al.   GONDWANA RESEARCH

Wastewater containing emerging contaminants treated by residues from the brewing industry based on biochar as a new CuFe2O4 / biochar photocatalyst

(2021) Jandira Leichtweis et al.   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

Powdered biosorbent from the mandacaru cactus (cereus jamacaru) for discontinuous and continuous removal of Basic Fuchsin from aqueous solutions

(2020) Jordana Georgin et al.   POWDER TECHNOLOGY

Single-step pyrolysis for producing magnetic activated carbon from tucumã (Astrocaryum aculeatum) seed and nickel(II) chloride and zinc(II) chloride. Application for removal of nicotinamide and propanolol

(2020) Pascal S. Thue et al.   JOURNAL OF HAZARDOUS MATERIALS

Experimental and DFT study on the adsorption of VOCs on activated carbon/metal oxides composites

(2019) Ke Zhou et al.   CHEMICAL ENGINEERING JOURNAL

Adsorptive decontamination of wastewater containing methylene blue dye using golden trumpet tree bark (Handroanthus albus)

(2019) Paola T. Hernandes et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

New insights about reactive red 141 adsorption onto multi–walled carbon nanotubes using statistical physics coupled with Van der Waals equation

(2019) Felipe K. Rodrigues et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Efficient acetaminophen removal from water and hospital effluents treatment by activated carbons derived from Brazil nutshells

(2019) Diana R. Lima et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Adsorption of basic dyes onto activated carbon: Experimental and theoretical investigation of chemical reactivity of basic dyes using DFT-based descriptors

(2018) Thielle Nayara Vieira de Souza et al.   APPLIED SURFACE SCIENCE

A new statistical physics model for the ternary adsorption of Cu 2+ , Cd 2+ and Zn 2+ ions on bone char: Experimental investigation and simulations

(2018) Lotfi Sellaoui et al.   CHEMICAL ENGINEERING JOURNAL

Catalytic cracking of biomass pyrolysis tar over char-supported catalysts

(2018) Feiqiang Guo et al.   ENERGY CONVERSION AND MANAGEMENT

Molecular modeling of cationic dyes adsorption on agricultural Algerian olive cake waste

(2018) Khadra-Hanane Toumi et al.   JOURNAL OF MOLECULAR LIQUIDS

Modeling of adsorption isotherms of reactive red RR-120 on spirulina platensis by statistical physics formalism involving interaction effect between adsorbate molecules

(2018) Fakher Ayachi et al.   PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY

Biosorption of cationic dyes by Pará chestnut husk ( Bertholletia excelsa )

(2018) Jordana Georgin et al.   WATER SCIENCE AND TECHNOLOGY

Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness

(2018) Marco Franco-Pérez et al.   JOURNAL OF MOLECULAR MODELING

Adsorption of methylene blue on agroindustrial wastes: Experimental investigation and phenomenological modelling

(2018) L. Meili et al.   PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY

A critical review of the estimation of the thermodynamic parameters on adsorption equilibria. Wrong use of equilibrium constant in the Van't Hoof equation for calculation of thermodynamic parameters of adsorption

(2018) Eder C. Lima et al.   JOURNAL OF MOLECULAR LIQUIDS

Potential of Araucaria angustifolia bark as adsorbent to remove gentian violet dye from aqueous effluents

(2018) Jordana Georgin et al.   WATER SCIENCE AND TECHNOLOGY

Mechanisms of removal of three widespread pharmaceuticals by two clay materials

(2017) A.V. Dordio et al.   JOURNAL OF HAZARDOUS MATERIALS

Adsorption of diclofenac and nimesulide on activated carbon: Statistical physics modeling and effect of adsorbate size

(2017) Lotfi Sellaoui et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Effect of donor and acceptor groups on radical scavenging activity of phenol by density functional theory

(2017) Abdullah G. Al-Sehemi et al.   Arabian Journal of Chemistry

Physicochemical modeling of reactive violet 5 dye adsorption on home-made cocoa shell and commercial activated carbons using the statistical physics theory

(2017) Lotfi Sellaoui et al.   Results in Physics

Experimental and theoretical study using DFT method for the competitive adsorption of two cationic dyes from wastewaters

(2016) Abdelmajid Regti et al.   APPLIED SURFACE SCIENCE

Competitive adsorption of heavy metals onto sesame straw biochar in aqueous solutions

(2016) Jong-Hwan Park et al.   CHEMOSPHERE

A new statistical physics model to interpret the binary adsorption isotherms of lead and zinc on activated carbon

(2016) Lotfi Sellaoui et al.   JOURNAL OF MOLECULAR LIQUIDS

Are the thermodynamic parameters correctly estimated in liquid-phase adsorption phenomena?

(2016) Ioannis Anastopoulos et al.   JOURNAL OF MOLECULAR LIQUIDS

Sustainable carbon materials

(2015) Maria-Magdalena Titirici et al.   CHEMICAL SOCIETY REVIEWS

Application of statistical physics formalism to the modeling of adsorption isotherms of ibuprofen on activated carbon

(2015) Lotfi Sellaoui et al.   FLUID PHASE EQUILIBRIA

Montmorillonite Functionalized with Zwitterionic Surfactant as a Highly Efficient Adsorbent for Herbicides

(2015) Zheng Gu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report)

(2015) Matthias Thommes et al.   PURE AND APPLIED CHEMISTRY

Modeling and interpretations by the statistical physics formalism of hydrogen adsorption isotherm on LaNi4.75Fe0.25

(2013) M. Ben Yahia et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster

(2011) Javad Beheshtian et al.   COMPUTATIONAL MATERIALS SCIENCE

Removal of phosphate from aqueous solution by biochar derived from anaerobically digested sugar beet tailings

(2011) Ying Yao et al.   JOURNAL OF HAZARDOUS MATERIALS

Constraint-handling in nature-inspired numerical optimization: Past, present and future

(2011) Efrén Mezura-Montes et al.   Swarm and Evolutionary Computation

Preparation of activated carbons from agricultural residues for pesticide adsorption

(2010) Ourania A. Ioannidou et al.   CHEMOSPHERE

Development of mesoporous structure and high adsorption capacity of biomass-based activated carbon by phosphoric acid and zinc chloride activation

(2009) Tzong-Horng Liou   CHEMICAL ENGINEERING JOURNAL

Removal of lead from water using biochars prepared from hydrothermal liquefaction of biomass

(2009) Zhengang Liu et al.   JOURNAL OF HAZARDOUS MATERIALS

Nonlinear parameter estimation through particle swarm optimization

(2007) Marcio Schwaab et al.   CHEMICAL ENGINEERING SCIENCE

Steric hindrance effect on adsorption of metal–organic complexes onto aminophosphonate chelating resin

(2007) A. Deepatana et al.   DESALINATION