Volume 13 (2022)
Volume 12 (2021)
Volume 11 (2020)
Volume 10 (2019)
Volume 9 (2018)
Volume 8 (2017)
Volume 7 (2016)
Volume 6 (2015)
Volume 5 (2014)
Volume 4 (2013)
Volume 3 (2012)
Volume 2 (2011)
Volume 1 (2010)
Role of Functional Groups in Selective Adsorption of Gold over Copper Cyano complexes by Activated Carbon: A DFT Study

S. Ghasemi; S. Mohammadnejad; M. R. Khalesi

Volume 13, Issue 3 , July 2022, , Pages 891-901

https://doi.org/10.22044/jme.2022.12125.2210

Abstract
  The adsorption of gold and copper cyanide complexes on the activated carbon is investigated using the Density Functional Theory (DFT). In order to represent the activated carbon, two fullerene-like model (presenting structural defect sites) and a simple graphene layer containing different functional ...  Read More

Mechanism of Zinc Complexation by Alkaline Ligands: A Molecular Modelling Study

D. Alavi; S. Mohammadnejad; Seyed M. J. Koleini

Volume 13, Issue 2 , April 2022, , Pages 421-430

https://doi.org/10.22044/jme.2022.11417.2123

Abstract
  In this work, the mechanism of zinc hydroxide and ammine complexation in caustic and ammonia leaching is investigated by molecular modelling using the density functional theory method. The speciation of zinc complexes is defined based on the thermodynamic data and Pourbiax diagrams. The mechanism of ...  Read More