Effect of Nafion and APTEOS functionalization on mixed gas separation of PEBA-FAU membranes: Experimental study and MD and GCMC simulations

Mosadegh, Minoo; Amirkhani, Farid; Harami, Hossein Riasat; Asghari, Morteza; Parnian, Mohammad Javad

doi:10.1016/j.seppur.2020.116981

Cited by 26 publications

(12 citation statements)

References 77 publications

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“…The creation of distinct surfaces to evaluate the membrane chain’s FFV was performed with the Atom Volumes and Surfaces module in MS. Applying eq allowed for the determination of the FFV of the simulation boxes. − …”

Section: Resultsmentioning

confidence: 99%

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

Salahshoori,

Montazeri,

Yazdanbakhsh

et al. 2023

ACS Appl. Mater. Interfaces

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The effect of the COVID-19 pandemic on the accumulation of environmental pollutants has been significant. In that way, waste management systems have faced problems, and the amount of hazardous and medical wastes has increased. As pharmaceuticals associated with the treatment of COVID-19 enter the environment, aquatic and terrestrial ecosystems have been negatively impacted, potentially disrupting natural processes and harming aquatic life. This analysis seeks to appraise the potential of mixed matrix membranes (MMMs) composed of Pebax 1657-g-chitosan-polyvinylidene fluoride (PEX-g-CHS-PVDF)-bovine serum albumin (BSA)@ZIF-CO 3 -1 as adsorbents for removing remdesivir (REMD) and nirmatrelvir (NIRM) from aqueous environments. An in silico study was conducted to explore the adsorption characteristics, physicochemical properties, and structural features of these MMMs, employing quantum mechanical (QM) calculations, molecular dynamics (MD) simulations, and Monte Carlo (MC) simulations as research methodologies. Incorporating BSA@ZIF-CO 3 -1 into the PEX-g-CHS-PVDF polymer matrix improved the physicochemical properties of MMMs by promoting the compatibility and interfacial adhesion between the two materials, facilitated by electrostatic interactions, van der Waals forces, and hydrogen bonding. Investigation of the interaction mechanism between the title pharmaceutical pollutants and the surfaces of MMMs, along with the description of their adsorption behavior, was also conducted by applying MD and MC approaches. Our observations indicate that the adsorption behavior of REMD and NIRM is influenced by molecular size, shape, and the presence of functional groups. Molecular simulation analysis demonstrated that the MMM membrane is a highly suitable adsorbent for the adsorption of REMD and NIRM drugs, with a higher affinity toward REMD adsorption. Our study emphasizes the significance of computational modeling in developing practical strategies for eliminating COVID-19 drug contaminants from wastewater. The knowledge obtained through our molecular simulations and QM calculations can assist in creating more efficient adsorption materials, resulting in a cleaner and healthier environment.

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Section: Resultsmentioning

confidence: 99%

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

Salahshoori,

Montazeri,

Yazdanbakhsh

et al. 2023

ACS Appl. Mater. Interfaces

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“…Carbon dioxide (CO 2 ) plays a high influencing role in global warming 1 . As a result of consumption of fossil fuels especially in electricity generation, transportation and other industrial activities, CO 2 emission into the atmosphere is surging 2 , 3 . According to an investigation by Pachauri et al in 2014, carbon dioxide’s concentration in the atmosphere has increased from 280 to 400 ppm with 0.8 °C 1 , 4 .…”

Section: Introductionmentioning

confidence: 99%

Modeling of CO2 adsorption capacity by porous metal organic frameworks using advanced decision tree-based models

Abdi

Hadavimoghaddam

Hadipoor

et al. 2021

Sci Rep

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In recent years, metal organic frameworks (MOFs) have been distinguished as a very promising and efficient group of materials which can be used in carbon capture and storage (CCS) projects. In the present study, the potential ability of modern and powerful decision tree-based methods such as Categorical Boosting (CatBoost), Light Gradient Boosting Machine (LightGBM), Extreme Gradient Boosting (XGBoost), and Random Forest (RF) was investigated to predict carbon dioxide adsorption by 19 different MOFs. Reviewing the literature, a comprehensive databank was gathered including 1191 data points related to the adsorption capacity of different MOFs in various conditions. The inputs of the implemented models were selected as temperature (K), pressure (bar), specific surface area (m2/g) and pore volume (cm3/g) of the MOFs and the output was CO2 uptake capacity (mmol/g). Root mean square error (RMSE) values of 0.5682, 1.5712, 1.0853, and 1.9667 were obtained for XGBoost, CatBoost, LightGBM, and RF models, respectively. The sensitivity analysis showed that among all investigated parameters, only the temperature negatively impacts the CO2 adsorption capacity and the pressure and specific surface area of the MOFs had the most significant effects. Among all implemented models, the XGBoost was found to be the most trustable model. Moreover, this model showed well-fitting with experimental data in comparison with different isotherm models. The accurate prediction of CO2 adsorption capacity by MOFs using the XGBoost approach confirmed that it is capable of handling a wide range of data, cost-efficient and straightforward to apply in environmental applications.

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“…Specifically, the PEO segment has a high affinity toward CO 2 , and its chain flexibility provides a good permeability, and finally, the PEO segment creates a strong interaction with polar groups, while the PA segment improves the mechanical properties of the matrix due to its glassy property. PEBA 1657 composed of a linear chain of 40% PA and 60% PEO that manifested a high level of gas separation performance because of the considerable interaction of CO 2 ‐philic parts and the high mechanical strength 6‐8 …”

Section: Introductionmentioning

confidence: 99%

Polypyrrole‐aided surface decoration of graphene oxide nanosheets as fillers for poly(ether‐ b ‐amid) mixed matrix membranes to enhance CO ₂ capture

Asghari

Saadatmandi

Parnian³

2021

Int J Energy Res

Self Cite

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Summary Modified graphene oxide (GO) nanosheets as fillers within poly(ether‐b‐amid) (PEBA) copolymer as matrix were used for mixed matrix membranes (MMMs) fabrication to improve CO2 capture. The GO nanosheets were modified by polypyrrole (PPy) and zinc cations. The former that have conjugated N‐containing groups provided a high degree of affinity toward CO2, and the latter has facilitated the gas molecules transport through the gas channel passages. The different modified GO nanosheets were characterized by HRTEM, FT‐IR, FESEM, XRD, and XPS analyses. Also, the FT‐IR, XRD, AFM, and SEM methods were used for the structural and morphological characterizations of the prepared MMMs with 0.1 wt% of the nanofiller. Gas permeation tests for CH4, N2, and CO2 were then performed for all prepared membranes. Compared to the neat PEBA membrane, the selectivity of both CO2/CH4 and CO2/N2 for PEBA‐GO‐PPy membrane increased up to 62% and 51% and for the PEBA‐GO‐PPy‐Zn membrane increased up to 58% and 56%, respectively. Furthermore, the PEBA‐GO‐PPy‐Zn disclosed a 10% increase in permeability of CO2 than the neat membrane. For PEBA‐GO‐PPy MMM, the permeability of CO2 was 122.4 Barrer, and the selectivity of CO2/CH4 and CO2/N2 was 29.8 and 122.5, respectively. Moreover, the gas separation results for PEBA‐GO‐PPy‐Zn MMM were about 131.8 Barrer for CO2 permeability and 30.7 and 119.2 for CO2/CH4 and CO2/N2 selectivities, respectively. Besides, the CO2/N2 selectivity of PEBA‐GO‐PPy and PEBA‐GO‐PPy‐Zn overcomes the Robeson's upper bound.

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Effect of Nafion and APTEOS functionalization on mixed gas separation of PEBA-FAU membranes: Experimental study and MD and GCMC simulations

Cited by 26 publications

References 77 publications

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

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

Modeling of CO2 adsorption capacity by porous metal organic frameworks using advanced decision tree-based models

Polypyrrole‐aided surface decoration of graphene oxide nanosheets as fillers for poly(ether‐ b ‐amid) mixed matrix membranes to enhance CO ₂ capture

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Effect of Nafion and APTEOS functionalization on mixed gas separation of PEBA-FAU membranes: Experimental study and MD and GCMC simulations

Cited by 26 publications

References 77 publications

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

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

Modeling of CO2 adsorption capacity by porous metal organic frameworks using advanced decision tree-based models

Polypyrrole‐aided surface decoration of graphene oxide nanosheets as fillers for poly(ether‐ b ‐amid) mixed matrix membranes to enhance CO 2 capture

Contact Info

Product

Resources

About

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

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

Polypyrrole‐aided surface decoration of graphene oxide nanosheets as fillers for poly(ether‐ b ‐amid) mixed matrix membranes to enhance CO ₂ capture