Review of Adsorption Studies for Contaminant Removal from Wastewater Using Molecular Simulation

Noor e Hira, Serene Sow Mun Lock (), Noor Fazliani Shoparwe, Irene Sow Mei Lock, Lam Ghai Lim, Chung Loong Yiin, Yi Herng Chan and Muhammad Hassam
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Noor e Hira: CO2 Research Center (CO2RES), Department of Chemical Engineering, Universiti Teknologi PETRONAS, Seri Iskandar 32610, Malaysia
Serene Sow Mun Lock: CO2 Research Center (CO2RES), Department of Chemical Engineering, Universiti Teknologi PETRONAS, Seri Iskandar 32610, Malaysia
Noor Fazliani Shoparwe: Gold Rare Earth and Material Technopreneurship Centre, Faculty of Bioengineering and Technology, Jeli Campus, Universiti Malaysia Kelantan, Jeli 17600, Malaysia
Irene Sow Mei Lock: Group Technical Solutions, Project Delivery and Technology Division, PETRONAS, Kuala Lumpur 50088, Malaysia
Lam Ghai Lim: School of Engineering, Monash University Malaysia, Bandar Sunway 47500, Malaysia
Chung Loong Yiin: Department of Chemical Engineering and Energy Sustainability, Faculty of Engineering, Universiti Malaysia Sarawak (UNIMAS), Kota Samarahan 94300, Malaysia
Yi Herng Chan: PETRONAS Research Sdn. Bhd. (PRSB), Lot 3288 & 3289, Off Jalan Ayer Itam, Kawasan Institusi Bangi, Kajang 43000, Malaysia
Muhammad Hassam: Department of Food Science and Technology, University of Central Punjab, Lahore 54782, Pakistan

Sustainability, 2023, vol. 15, issue 2, 1-27

Abstract: In recent years, simulation studies have emerged as valuable tools for understanding processes. In particular, molecular dynamic simulations hold great significance when it comes to the adsorption process. However, comprehensive studies on molecular simulations of adsorption processes using different adsorbents are scarcely available for wastewater treatment covering different contaminants and pollutants. Hence, in this review, we organized the available information on various aspects of the adsorption phenomenon that were realized using molecular simulations for a broad range of potentially effective adsorbents applied in the removal of contaminants from wastewater. This review was compiled for adsorbents under five major categories: (1) carbon-based, (2) oxides and hydroxides, (3) zeolites, (4) metal–organic frameworks and (5) clay. From the review, it was found that simulation studies help us understand various parameters such as binding energy, Gibbs free energy, electrostatic field, ultrasound waves and binding ability for adsorption. Moreover, from the review of recent simulation studies, the effect of ultrasound waves and the electrostatic field was elucidated, which promoted the adsorption capacity. This review can assist in the screening of classified adsorbents for wastewater treatment using a fast and cheap approach while helping us understand the adsorption process from an atomistic perspective.

Keywords: adsorption; wastewater treatment; molecular simulation; adsorption capacity; carbon-based compounds; oxides and hydroxides; zeolites; metal–organic frame; clay (search for similar items in EconPapers)
JEL-codes: O13 Q Q0 Q2 Q3 Q5 Q56 (search for similar items in EconPapers)
Date: 2023
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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