A molecular simulation study on amine-functionalized silica/polysulfone mixed matrix membrane for mixed gas separation

Asif, Khadija; Lock, Serene Sow Mun; Taqvi, Syed Ali Ammar; Jusoh, Norwahyu; Yiin, Chung Loong; Chin, Bridgid Lai Fui

doi:10.1016/j.chemosphere.2022.136936

Cited by 17 publications

(18 citation statements)

References 84 publications

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“…Nondestructive XRD provides insights into crystalline structure, crystallite size, and lattice parameters, influencing the adsorption capacity . XRD analysis with MS software, utilizing a 1.54 Å X-ray wavelength and angles from 5 to 45°, offers valuable information. − Understanding the relationship between XRD properties and adsorption behavior aids in developing more effective adsorbents for environmental applications, optimizing pollutant removal by predicting structural properties. Equation is frequently employed for the computation of scattering intensity I Q = prefix∑ J ∑ K f j f k ( sin ⁡ Q r j k ) Q r j k …”

Section: Resultsmentioning

confidence: 99%

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

Salahshoori,

Vaziri,

Jahanmardi

et al. 2024

ACS Appl. Mater. Interfaces

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The ubiquitous presence of pharmaceutical pollutants in the environment significantly threatens human health and aquatic ecosystems. Conventional wastewater treatment processes often fall short of effectively removing these emerging contaminants. Therefore, the development of high-performance adsorbents is crucial for environmental remediation. This research utilizes molecular simulation to explore the potential of novel modified metal–organic frameworks (MOFs) in pharmaceutical pollutant removal, paving the way for the design of efficient wastewater treatment strategies. Utilizing UIO-66, a robust MOF, as the base material, we developed UIO-66 functionalized with chitosan (CHI) and oxidized chitosan (OCHI). These modified MOFs’ physical and chemical properties were first investigated through various characterization techniques. Subsequently, molecular dynamics simulation (MDS) and Monte Carlo simulation (MCS) were employed to elucidate the adsorption mechanisms of rosuvastatin (ROSU) and simvastatin (SIMV), two prevalent pharmaceutical pollutants, onto these nanostructures. MCS calculations demonstrated a significant enhancement in the adsorption energy by incorporating CHI and OCHI into UIO-66. This increased ROSU from −14,522 to −16,459 kcal/mol and SIMV from −17,652 to −21,207 kcal/mol. Moreover, MDS reveals ROSU rejection rates in neat UIO-66 to be at 40%, rising to 60 and 70% with CHI and OCHI. Accumulation rates increase from 4 Å in UIO-66 to 6 and 9 Å in UIO-CHI and UIO-OCHI. Concentration analysis shows SIMV rejection surges from 50 to 90%, with accumulation rates increasing from 6 to 11 Å with CHI and OCHI in UIO-66. Functionalizing UIO-66 with CHI and OCHI significantly enhanced the adsorption capacity and selectivity for ROSU and SIMV. Abundant hydroxyl and amino groups facilitated strong interactions, improving performance over that of unmodified UIO-66. Surface functionalization plays a vital role in customizing the MOFs for pharmaceutical pollutant removal. These insights guide next-gen adsorbent development, offering high efficiency and selectivity for wastewater treatment.

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Section: Resultsmentioning

confidence: 99%

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

Salahshoori,

Vaziri,

Jahanmardi

et al. 2024

ACS Appl. Mater. Interfaces

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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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“…20,38 MD simulations can produce effective techniques to simulate structures and elucidate the adsorption phenomenon at a molecular level by applying appropriate computational computations. 39,40 the limitations of experimental apparatus and materials. 41 In addition, it offers a platform for studying the molecular-level interpretation of quantities such as energy, enthalpy, and sorption distribution, which surpasses the capability of experimental scale measurement.…”

Section: Introductionmentioning

confidence: 99%

“…The MD simulation allows for the microscopical study of the adsorption process within a sufficient time frame, budget, and space. Molecular modeling is currently regarded as a successful research method for elucidating the adsorption process. , MD simulations can produce effective techniques to simulate structures and elucidate the adsorption phenomenon at a molecular level by applying appropriate computational computations. , Moreover, recently, molecular simulations have evolved as a prominent technology for the screening of materials in industrial applications. It has been performed to circumvent the limitations of experimental apparatus and materials .…”

Section: Introductionmentioning

confidence: 99%

“…For this study, 15 metal oxides/hydroxides, which were commonly applied in water treatment, were investigated. Selected metal oxide/hydroxide structures were constructed and validated using Material Studio (MS) software. ,, The sorption loading was determined using the Sorption module that enabled adsorption capacity to be determined for the screening of the adsorbents. After the screening process, selected adsorbents were proceeded with operating variable study, regression modeling, and optimization using Design-Expert (DOE) software. , The adsorption behavior was studied at different pH ranges (1–2, 3 to 7, 7–11, and 11 onward), a wide range of temperatures in Kelvin (K; 281.15, 291.15, 301.15, 311.15, 321.15, and 331.15 K), and a broad domain of pressures in kilopascal (kPa; 100, 150, 200, 250, 300, and 350 kPa).…”

Section: Introductionmentioning

confidence: 99%

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Screening of Metal Oxides and Hydroxides for Arsenic Removal from Water Using Molecular Dynamics Simulations

Hira,

Lock,

Arshad

et al. 2023

ACS Omega

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Arsenic in groundwater is a harmful and hazardous substance that must be removed to protect human health and safety. Adsorption, particularly using metal oxides, is a cost-effective way to treat contaminated water. These metal oxides must be selected systematically to identify the best material and optimal operating conditions for the removal of arsenic from water. Experimental research has been the primary emphasis of prior work, which is time-consuming and costly. The previous simulation studies have been limited to specific adsorbents such as iron oxides. It is necessary to study other metal oxides to determine which ones are the most effective at removing arsenic from water. In this work, a molecular simulation computational framework using molecular dynamics and Monte Carlo simulations was developed to investigate the adsorption of arsenic using various potential metal oxides. The molecular structures have been optimized and proceeded with sorption calculations to observe the adsorption capabilities of metal oxides. In this study, 15 selected metal oxides were screened at a pressure of 100 kPa and a temperature of 298 K for As(V) in the form of HAsO 4 at pH 7. Based on adsorption capacity calculations for selected metal oxides/hydroxides, aluminum hydroxide (Al(OH) 3 ), ferric hydroxide (FeOOH), lanthanum hydroxide La(OH) 3 , and stannic oxide (SnO 2 ) were the most effective adsorbents with adsorption capacities of 197, 73.6, 151, and 42.7 mg/g, respectively, suggesting that metal hydroxides are more effective in treating arsenic-contaminated water than metal oxides. The computational results were comparable with previously published literature with a percentage error of 1%. Additionally, SnO 2 , which is rather unconventional to be used in this application, demonstrates potential for arsenic removal and could be further explored. The effects of pH from 1 to 13, temperature from 281.15 to 331.15 K, and pressure from 100 to 350 kPa were studied. Results revealed that adsorption capacity decreased for the high-temperature applications while experiencing an increase in pressure-promoted adsorption. Furthermore, response surface methodology (RSM) has been employed to develop a regression model to describe the effect of operating variables on the adsorption capacity of screened adsorbents for arsenic removal. The RSM models utilizing CCD (central composite design) were developed for Al(OH) 3 , La(OH) 3 , and FeOOH, having R 2 values 0.92, 0.67, and 0.95, respectively, suggesting that the models developed were correct.

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A molecular simulation study on amine-functionalized silica/polysulfone mixed matrix membrane for mixed gas separation

Cited by 17 publications

References 84 publications

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

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

Screening of Metal Oxides and Hydroxides for Arsenic Removal from Water Using Molecular Dynamics Simulations

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A molecular simulation study on amine-functionalized silica/polysulfone mixed matrix membrane for mixed gas separation

Cited by 17 publications

References 84 publications

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

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

Screening of Metal Oxides and Hydroxides for Arsenic Removal from Water Using Molecular Dynamics Simulations

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