Advancements in molecular simulation for understanding pharmaceutical pollutant Adsorption: A State-of-the-Art review

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 410, P. 125513 - 125513

Published: July 14, 2024

The contamination of natural water resources by pharmaceutical pollutants has become a significant environmental concern. Traditional experimental approaches for understanding the adsorption behavior these contaminants on different surfaces are often time-consuming and resource-intensive. In response, this review article explores powerful combination in silico techniques, including molecular dynamics (MD), Monte Carlo simulations (MC), quantum mechanics (QM), as comprehensive toolset to obtain broad perspectives into pollutants. By bridging multiple scales, from molecular-level interactions macroscopic impact, computational methods offer holistic processes involved. We provide an overview their ecological effects, emphasizing need efficient sustainable solutions. Subsequently, we delve theoretical foundations MD, MC, QM, highlighting respective strengths simulating pollutant adsorption. Moreover, synergistic potential combining methodologies is also discussed more characterization processes. Recent case studies illustrate successful application techniques predicting behaviors various conditions. Finally, implications discussed, along with how modelling can guide solutions mitigating impact.

Language: Английский

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Electrochemical and theoretical studies on a bioactive Juniperus oxycedrus essential oil as a potential and ecofriendly corrosion inhibitor for mild steel in 1.0 M HCl environment

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 162, P. 112196 - 112196

Published: Feb. 15, 2024

Language: Английский

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Alkaloid extract of seed Citrullus colocynthis as novel green inhibitor for mild steel corrosion in one molar HCl acid solution: DFT and MC/MD approaches

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: July 23, 2024

The study was designed to explore the corrosion prevention capabilities of Citrullus colocynthis seeds alkaloid-rich extract (CSEA) on MS in a 1 M HCl environment by use electrochemical and theoretical methods. Notably, Electrochemical Impedance Spectroscopy (EIS) potentiodynamic polarization were used probe impact immersion time temperature. Energy-dispersive X-ray spectroscopy (EDX) spanning electron microscopy (SEM) confirm presence protective layer substrate surface. Density functional theory (DFT) method optimize investigated species B3LYP/6-31 + G(d, p) level theory. global local quantum chemical reactivity descriptors calculated inhibition efficiency identify most favorable sites for electrophilic nucleophilic attacks. Monte Carlo (MC) molecular dynamics simulation (MDS) methods interactions between inhibitor metal Noteworthy, results showed that CSEA exhibited an impressive efficiency, which reached 94.3% with concentration 2 g/L at 298 K. Potentiodynamic revealed acted as mixed-type inhibitor. Nyquist graphs charge-transfer resistance dæouble-layer capacitance both rised increasing concentration, suggesting better efficiency. Langmuir adsorption isotherm is well-aligned compounds. Importantly, all aforementioned agreement experimental findings. outcome present work supported using ecofriendly agents prevent corrosion.

Language: Английский

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Preparation of novel poly(sodium p-styrenesulfonate)/sodium alginate hydrogel incorporated with MOF-5 nanoparticles for the adsorption of Pb(II) and tetracycline

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1300, P. 137313 - 137313

Published: Dec. 13, 2023

Language: Английский

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Use of a novel low-cost adsorbent PANI@Clay composite to effectively remove OG dye from wastewater: Insights from isotherm kinetic and thermodynamic modeling, investigation using density functional theory DFT/MC/MD

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 302, P. 117201 - 117201

Published: Jan. 25, 2024

Language: Английский

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Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations

ACS Omega, Journal Year: 2024, Volume and Issue: 9(13), P. 15175 - 15190

Published: March 18, 2024

The purpose of this research was to learn more about the primary and secondary properties Moroccan natural clay in an effort better investigate innovative adsorbents gain access ideal adsorption system. Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy analysis (SEM-EDX) fluorescence were employed for identification. SEM revealed grains, including tiny particles unevenly shaped sticks. First- second-order rate laws, representing two distinct kinetic models, applied approach. Adsorption dye MB onto studied, results agreed 2 s order model. significant correlation coefficients support inference that process governed by Langmuir Subsequent DFT analyses demonstrated methylene blue dye's HOMO LUMO surfaces are dispersed across most components, pointing a strong interaction clay. To determine how might be adsorbed clay, we quantum descriptors locate its nucleophilic electrophilic centers. Endothermic reactions evident during on as indicated positive values Δ

Language: Английский

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A review of novel materials for nano-photocatalytic and optoelectronic applications: recent perspectives, water splitting and environmental remediation

Deleted Journal, Journal Year: 2024, Volume and Issue: 1(4), P. 100018 - 100018

Published: Sept. 11, 2024

Language: Английский

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Insights into Recent Advances of Biomaterials Based on Microbial Biomass and Natural Polymers for Sustainable Removal of Pharmaceuticals Residues

Polymers, Journal Year: 2023, Volume and Issue: 15(13), P. 2923 - 2923

Published: July 1, 2023

Pharmaceuticals are acknowledged as emerging contaminants in water resources. The concentration of pharmaceutical compounds the environment has increased due to rapid development industry, increasing use human and veterinary drugs, ineffectiveness conventional technologies remove from water. application biomaterials derived renewable resources pollutant removal techniques constitutes a new research direction field. In this context, article reviews literature on sources using microbial biomass natural polymers biosorption or biodegradation processes. Microorganisms, their active inactive form, biocomposites based inorganic materials, well immobilized encapsulated polymer matrix, were analyzed work. review examines benefits, limitations, drawbacks employing these biomaterials, prospects for future industrial implementation. From points view, current trends field clearly reviewed. Finally, study demonstrated how made suggest viable adsorbent biomaterial reducing environmental pollution that is also efficient, inexpensive, sustainable.

Language: Английский

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Application of Taguchi method, response surface methodology, DFT calculation and molecular dynamics simulation into the removal of orange G and crystal violet by treated biomass

Heliyon, Journal Year: 2023, Volume and Issue: 9(11), P. e21977 - e21977

Published: Nov. 1, 2023

In this work, the efficiency of treated plant Carpobrotus edulis (TPCE) as an effective biosorbent for removing orange G (OG) and crystal violet (CV) dyes from aqueous solution was investigated. TPCE characterized by FT-IR, Ss, pHz SEM-EDX. The influence parameters such bioadsorbent dose, contact time, initial concentration, temperature pH tested using Taguchi experimental design (TED) with L8 orthogonal array (five in two levels). dose time are main removal CV OG dyes, while effects minimal. maximum under optimal operating conditions 97.93 % 92.68 %, respectively. which at 3 g/L, 10, 20 mg/L, 35 °C, 5 min 15 4, 60 results response surface methodology (RSM) analysis variance (ANOVA) showed that concentration Ci dye most significant factor adsorption a contribution 51.56 %. On other hand, is important percentage 56.41 Density Functional Tight Binding (DFTB) method shows strongly bind adsorbent surface. Monte Carlo molecular dynamics simulations show interactions between reusability biomaterial indicated performance dropped very slightly up to five cycles.

Language: Английский

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Adsorption of Linuron by the chitosan-bentonite composite: Kinetic, thermodynamic, and theoretical studies

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115160 - 115160

Published: March 1, 2025

Language: Английский

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