10.1021/acsami.7b13677.s001 Ghada Nafie Ghada Nafie Gerardo Vitale Gerardo Vitale Lante Carbognani Ortega Lante Carbognani Ortega Nashaat N. Nassar Nashaat N. Nassar Nanopyroxene Grafting with β‑Cyclodextrin Monomer for Wastewater Applications American Chemical Society 2017 Nanopyroxene Grafting Alberta oil sands ecofriendly platform modeling nano-AE offer laboratory experiments oil sands industry dynamics simulations removal Wastewater Applications nanopyroxene β- cyclodextrin nanoparticle technology compound wastewater treatment applications sodium iron-silicate  aegirine two-model naphthenic acid molecules trans -4-pentylcyclohexanecarboxylic acids tailings containments macro level 2017-11-07 00:00:00 Dataset https://acs.figshare.com/articles/dataset/Nanopyroxene_Grafting_with_Cyclodextrin_Monomer_for_Wastewater_Applications/5613043 Emerging nanoparticle technology provides opportunities for environmentally friendly wastewater treatment applications, including those in the large liquid tailings containments in the Alberta oil sands. In this study, we synthesize β-cyclodextrin grafted nanopyroxenes to offer an ecofriendly platform for the selective removal of organic compounds typically present in these types of applications. We carry out computational modeling at the micro level through molecular mechanics and molecular dynamics simulations and laboratory experiments at the macro level to understand the interactions between the synthesized nanomaterials and two-model naphthenic acid molecules (cyclopentanecarboxylic and trans-4-pentylcyclohexanecarboxylic acids) typically existing in tailing ponds. The proof-of-concept computational modeling and experiments demonstrate that monomer grafted nanopyroxene  or nano-AE of the sodium iron-silicate aegirine are found to be promising candidates for the removal of polar organic compounds from wastewater, among other applications. These nano-AE offer new possibilities for treating tailing ponds generated by the oil sands industry.