Desulfurization efficiency of polydimethylsiloxane/silica nanoparticle nanocomposite membranes: MD simulations

Jalali, Azin Mazloom; Shariatinia‬, Zahra; Taromi, Faramarz Afshar

doi:10.1016/j.commatsci.2017.07.033

Cited by 19 publications

(4 citation statements)

References 49 publications

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“…The relative probability of two groups of atoms or molecules appearing at different distances is represented by RDF. The weak, moderate, and strong interactions between the particles can be explained by comparing the different RDFs [ 40 ].…”

Section: Resultsmentioning

confidence: 99%

Adsorption of Phthalate Acid Esters by Activated Carbon: The Overlooked Role of the Ethanol Content

Zhou

Zhao

Wang

et al. 2022

Foods

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Ethanol has great effects on the adsorption of phthalate acid esters (PAEs) on activated carbon (AC), which are usually overlooked and hardly studied. This study investigated the overlooked effects of ethanol on the adsorption of PAEs in alcoholic solutions. The adsorption capacities of dibutyl phthalate (DBP) on AC in solutions with ethanol contents of 30, 50, 70, and 100 v% were only 59%, 43%, 19%, and 10% of that (16.39 mg/g) in water, respectively. The ethanol content increase from 50 v% to 100 v% worsened the adsorption performances significantly with the formation of water–ethanol–DBP clusters (decreasing from 13.99 mg/g to 2.34 mg/g). The molecular dynamics simulation showed that the DBP tended to be distributed farther away from the AC when the ethanol content increased from 0 v% to 100 v% (the average distribution distance increased from 5.25 Å to 15.3 Å). The PAEs with shorter chains were more affected by the presence of ethanol than those with longer chains. Taking DBP as an example, the adsorption capacity of AC in ethanol (0.41 mg/g) is only 2.2% of that in water (18.21 mg/g). The application results in actual Baijiu samples showed that the adsorption of PAEs on AC had important effects on the Baijiu flavors.

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Section: Resultsmentioning

confidence: 99%

Adsorption of Phthalate Acid Esters by Activated Carbon: The Overlooked Role of the Ethanol Content

Zhou

Zhao

Wang

et al. 2022

Foods

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“…Moreover, incorporating porous nanoparticles into polymer membranes to prepare mixed matrix membranes (MMMs) has proved to be an efficient strategy to improve separation performance. MMMs exhibited outstanding pervaporation performance compared with pristine polymeric membranes and showed promising applications in a variety of separation fields [ 2 , 3 , 4 , 5 , 6 , 7 , 8 ], including azeotropic separation, the dehydration of organic solvents, the selective separation of organics from aqueous solution, etc. Metal-organic frameworks (MOFs), which are composed of organic ligands and metal ions or metal oxide clusters based on coordination bonds, is an attractive class of porous materials due to their high porosity, large surface areas, and tunable physi-/chemical properties [ 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ].…”

Section: Introductionmentioning

confidence: 99%

Enhanced Desulfurization Performance of ZIF−8/PEG MMMs: Effect of ZIF−8 Particle Size

et al. 2023

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Constructing efficient and continuous transport pathways in membranes is a promising and challenging way to achieve the desired performance in the pervaporation process. The incorporation of various metal–organic frameworks (MOFs) into polymer membranes provided selective and fast transport channels and enhanced the separation performance of polymeric membranes. Particle size and surface properties are strongly related to the random distribution and possible agglomeration of MOFs particles, which may lead to poor connectivity between adjacent MOFs-based nanoparticles and result in low-efficiency molecular transport in the membrane. In this work, ZIF−8 particles with different particle sizes were physically filled into PEG to fabricate mixed matrix membranes (MMMs) for desulfurization via pervaporation. The micro-structures and physi-/chemical properties of different ZIF−8 particles, along with their corresponding MMMs, were systematically characterized by SEM, FT-IR, XRD, BET, etc. It was found that ZIF−8 with different particle sizes showed similar crystalline structures and surface areas, while larger ZIF−8 particles possessed more micro-pores and fewer meso-/macro-pores than did the smaller particles. ZIF−8 showed preferential adsorption for thiophene rather than n−heptane molecules, and the diffusion coefficient of thiophene was larger than that of thiophene in ZIF−8, based on molecular simulation. PEG MMMs with larger ZIF−8 particles showed a higher sulfur enrichment factor, but a lower permeation flux than that found with smaller particles. This might be ascribed to the fact that larger ZIF−8 particles provided more and longer selective transport channels in one single particle. Moreover, the number of ZIF−8−L particles in MMMs was smaller than the number of smaller ones with the same particle loading, which might weaken the connectivity between adjacent ZIF−8−L nanoparticles and result in low-efficiency molecular transport in the membrane. Moreover, the surface area available for mass transport was smaller for MMMs with ZIF−8−L particles due to the smaller specific surface area of the ZIF−8−L particles, which might also result in lower permeability in ZIF−8−L/PEG MMMs. The ZIF−8−L/PEG MMMs exhibited enhanced pervaporation performance, with a sulfur enrichment factor of 22.5 and a permeation flux of 183.2 g/(m−2·h−1), increasing by 57% and 389% compared with the results for pure PEG membrane, respectively. The effects of ZIF−8 loading, feed temperature, and concentration on desulfurization performance were also studied. This work might provide some new insights into the effect of particle size on desulfurization performance and the transport mechanism in MMMs.

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“…These methods provide a cost-effective and straightforward approach with satisfactory accuracy for systems involving many particles, such as biological materials in drug delivery systems [ 11 ]. In drug delivery systems (DDS), numerous MD simulations have been employed to explore physicochemical aspects at the molecular level, including molecular structures and intermolecular interactions [ 11 , 12 , 13 , 14 ]. Computational MD simulations offer a valuable tool to investigate drug delivery mechanisms at the molecular level.…”

Section: Introductionmentioning

confidence: 99%

Computational Insight of Phase Transformation and Drug Release Behaviour of Doxycycline-Loaded Ibuprofen-Based In-Situ Forming Gel

Puyathorn,

Tamdee,

Sirirak

et al. 2023

Pharmaceutics

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This research investigates the gel formation behaviour and drug-controlling performance of doxycycline-loaded ibuprofen-based in-situ forming gels (DH-loaded IBU-based ISGs) for potential applications in periodontal treatment. The investigation begins by exploring the physical properties and gel formation behaviour of the ISGs, with a particular focus on determining their sustained release capabilities. To gain a deeper understanding of the molecular interactions and dynamics within the ISGs, molecular dynamic (MD) simulations are employed. The effects of adding IBU and DH on reducing surface tension and water tolerance properties, thus affecting molecular properties. The phase transformation phenomenon is observed around the interface, where droplets of ISGs move out to the water phase, leading to the precipitation of IBU around the interface. The optimization of drug release profiles ensures sustained local drug release over seven days, with a burst release observed on the first day. Interestingly, different organic solvents show varying abilities to control DH release, with dimethyl sulfoxide (DMSO) demonstrating superior control compared to N-Methyl-2-pyrrolidone (NMP). MD simulations using AMBER20 software provide valuable insights into the movement of individual molecules, as evidenced by root-mean-square deviation (RMSD) values. The addition of IBU to the system results in the retardation of IBU molecule movement, particularly evident in the DMSO series, with the diffusion constant value of DH reducing from 1.2452 to 0.3372 and in the NMP series from 0.3703 to 0.2245 after adding IBU. The RMSD values indicate a reduction in molecule fluctuation of DH, especially in the DMSO system, where it decreases from over 140 to 40 Å. Moreover, their radius of gyration is influenced by IBU, with the DMSO system showing lower values, suggesting an increase in molecular compactness. Notably, the DH-IBU configuration exhibits stable pairing through H-bonding, with a higher amount of H-bonding observed in the DMSO system, which is correlated with the drug retardation efficacy. These significant findings pave the way for the development of phase transformation mechanistic studies and offer new avenues for future design and optimization formulation in the ISG drug delivery systems field.

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Desulfurization efficiency of polydimethylsiloxane/silica nanoparticle nanocomposite membranes: MD simulations

Cited by 19 publications

References 49 publications

Adsorption of Phthalate Acid Esters by Activated Carbon: The Overlooked Role of the Ethanol Content

Adsorption of Phthalate Acid Esters by Activated Carbon: The Overlooked Role of the Ethanol Content

Enhanced Desulfurization Performance of ZIF−8/PEG MMMs: Effect of ZIF−8 Particle Size

Computational Insight of Phase Transformation and Drug Release Behaviour of Doxycycline-Loaded Ibuprofen-Based In-Situ Forming Gel

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