Study of modified PVDF membranes with high-capacity adsorption features using Quantum mechanics, Monte Carlo, and Molecular Dynamics Simulations

pH-Sensitive adsorption of gastrointestinal drugs (famotidine and pantoprazole) as pharmaceutical pollutants by using the Au-doped@ZIF-90-glycerol adsorbent: insights from computational modeling

“…This makes it particularly useful for high-throughput screening and optimization of materials properties. 71,72 Two distinct methods were employed to ensure precise temperature and pressure equilibration during the NPT (constant number of particles, pressure, and temperature) and NVT (constant number of particles, volume, and temperature) MD simulation processes. Firstly, a Berendsen barostat was utilized to accurately control and maintain the system's pressure under the desired conditions.…”

“…[47][48][49] Molecular dynamics (MD), Monte Carlo (MC), and quantum mechanics (QM) are powerful molecular simulation methods that can be utilized to investigate pollutant adsorption with adsorbents. 15,[50][51][52][53][54][55] These methods can predict adsorption properties at the molecular level, simulate large molecule numbers efficiently, and offer molecular-level insight into adsorption. 56,57 Furthermore, they allow for the optimization of adsorbent properties and the prediction of pollutant behaviour in different environments, leading to the development of more effective adsorbents for various applications.…”

“…By leveraging molecular simulations, scientists can contribute to mitigating the environmental impact of pharmaceutical pollutants and safeguarding aquatic ecosystems and human well-being. 71,72 This research developed a novel adsorbent by introducing glycerol functional groups and incorporating Au nanoparticles. The goal of this study was to scrutinize the adsorption capabilities of the newly synthesized adsorbent towards FA and PA drugs, which are emerging pollutants in aquatic environments.…”

A Theoretical Study on the Interaction of 1,4-Benzodiazepines with 2-Hydroxypropyl-βCD: Insights from Molecular Dynamics and DFT Calculations

“…A Pople's split-valence double-zeta basis set, 6-31 G, was chosen for all the DFT calculations because of its high convergent ability. The adsorption locator module was applied based on Force eld; universal in Material Studio 2017 [41,42].…”

Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO3-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study

“…In silico studies, which utilize computational methods such as molecular dynamics (MD) simulations, Monte Carlo (MC) simulations, and quantum mechanical (QM) calculations, can play a crucial role in predicting and estimating the adsorption behavior and physicochemical properties of adsorbents and drug pollutants. Some advantages of using in silico studies in this context include the following. − Cost-effectiveness: in silico studies are often less expensive than experimental studies, as they do not require expensive equipment and reagents. This makes them an attractive option for researchers with limited resources.…”