Computational methods for adsorption study in wastewater treatment

被引:14
作者
Malloum, Alhadji [1 ,2 ]
Adegoke, Kayode A. [3 ]
Ighalo, Joshua O. [4 ,5 ]
Conradie, Jeanet [1 ]
Ohoro, Chinemerem R. [6 ]
Amaku, James F. [7 ]
Oyedotun, Kabir O. [8 ]
Maxakato, Nobanathi W. [3 ]
Akpomie, Kovo G. [1 ,9 ]
Okeke, Emmanuel S. [10 ,11 ,12 ]
Olisah, Chijioke [13 ,14 ]
机构
[1] Univ Free State, Dept Chem, POB 339, ZA-9300 Bloemfontein, South Africa
[2] Univ Maroua, Fac Sci, Dept Phys, POB 46, Maroua, Cameroon
[3] Univ Johannesburg, Dept Chem Sci, ZA-2028 Doornfontein, South Africa
[4] Nnamdi Azikiwe Univ, Dept Chem Engn, PMB 5025, Awka, Nigeria
[5] Kansas State Univ, Dept Chem Engn, Manhattan, KS USA
[6] North West Univ, Unit Environm Sci & Management, Water Res Grp, 11 Hoffman St, ZA-2520 Potchefstroom, South Africa
[7] Walter Sisulu Univ, Fac Sci Engn & Technol, Dept Appl Sci, Old King William Town Rd, Potsdam Site, ZA-5200 East London, South Africa
[8] Univ South Africa, Coll Sci Engn & Technol CSET, Florida Campus, ZA-1710 Johannesburg, South Africa
[9] Univ Nigeria, Dept Pure & Ind Chem, Nsukka, Nigeria
[10] Univ Nigeria, Fac Biol Sci, Dept Biochem, Nsukka, Enugu State, Nigeria
[11] Univ Nigeria, Sch Gen Studies, Nat Sci Unit, Nsukka, Enugu State, Nigeria
[12] Jiangsu Univ, Inst Environm Hlth & Ecol Secur, Sch Environm & Safety Engn, Zhenjiang 212013, Peoples R China
[13] Nelson Mandela Univ, Inst Coastal & Marine Res CMR, POB 77000, ZA-6031 Gqeberha, South Africa
[14] Masaryk Univ, Fac Sci, Res Ctr Tox Cpds Environm RECETOX, Kamenice 753-5, Brno 62500, Czech Republic
基金
新加坡国家研究基金会;
关键词
Adsorption; Computational methods; Molecular simulation; Wastewater treatment; DFT; MOLECULAR-DYNAMICS SIMULATION; FORCE-FIELD; ARSENIC ADSORPTION; AQUEOUS-SOLUTIONS; VERLET ALGORITHM; REMOVAL; DFT; SURFACE; DYES; GRAPHENE;
D O I
10.1016/j.molliq.2023.123008
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Computation methods or molecular simulations can be used to identify materials with high adsorption capacity for wastewater treatment rapidly. They can also provide complementary insights into the dynamics of adsorption processes. In addition, molecular simulations can be used to understand the adsorption mechanism and the interaction between contaminants and adsorbents. Considering their applicability in wastewater treatment, computational methods have been widely used for adsorption studies. Due to affordability, most of these methods are based on density functional theory (DFT) calculations. However, molecular dynamics and Monte Carlo simulations have also been used to get insights into the adsorption of pollutants. With the growth of artificial intelligence, machine learning-based approaches have also been used to predict the adsorption capacity of materials. Despite the importance of computational methods in wastewater treatment, no review article summarizes the methods used in the literature. Therefore, we undertake to summarize, classify, and provide a detailed description of computational methods used in the adsorption studies for wastewater treatment. For each method, we review some outstanding works using the method and provide the advantages and limits of the method. Finally, future directions and possible improvements of the computational methods are suggested as perspectives.
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页数:16
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