Computational methods for adsorption study in wastewater treatment

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F23%3A00133181" target="_blank" >RIV/00216224:14310/23:00133181 - isvavai.cz</a>

Result on the web

<a href="https://www.sciencedirect.com/science/article/pii/S0167732223018147?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732223018147?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2023.123008" target="_blank" >10.1016/j.molliq.2023.123008</a>

Result language

angličtina

Original language name

Computational methods for adsorption study in wastewater treatment

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Volume of the periodical

390

Issue of the periodical within the volume

November 2023

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

16

Pages from-to

1-16

UT code for WoS article

001082346400001

EID of the result in the Scopus database

2-s2.0-85171425531