Study of nanostructure characterizations and gas separation properties of poly(urethane–urea)s membranes by molecular dynamics simulation

Amani, Masoud; Amjad‐Iranagh, Sepideh; Golzar, Karim; Sadeghi, Gity Mir Mohamad; Modarress, Hamid

doi:10.1016/j.memsci.2014.03.018

Cited by 96 publications

(47 citation statements)

References 61 publications

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“…In GCMC simulations, the van der Waals interactions were calculated by atom-based method within a cutoff distance of 15.5 Å, and the electrostatic interactions were calculated by the Ewald summation method40. Moreover, the Metropolis Monte Carlo methods are used, including trials of creation, destruction, regrowth, rotation, translation4445. Equilibration duration of 5 × 10 6 time steps is carried out in the GCMC simulation.…”

Section: Methodsmentioning

confidence: 99%

Self-Assembly of Hydrofluorinated Janus Graphene Monolayer: A Versatile Route for Designing Novel Janus Nanoscrolls

Jin

Zhu

et al. 2016

Sci Rep

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With remarkably interesting surface activities, two-dimensional Janus materials arouse intensive interests recently in many fields. We demonstrate by molecular dynamic simulations that hydrofluorinated Janus graphene (J-GN) can self-assemble into Janus nanoscroll (J-NS) at room temperature. The van der Waals (vdW) interaction and the coupling of C-H/π/C-F interaction and π/π interaction are proven to offer the continuous driving force of self-assembly of J-GN. The results show that J-GN can self-assemble into various J-NSs structures, including arcs, multi-wall J-NS and arm-chair-like J-NS by manipulating its original geometry (size and aspect ratio). Moreover, we also investigated self-assembly of hydrofluorinated J-GN and Fe nanowires (NWs), suggesting that Fe NW is a good alternative to activate J-GN to form J-NS. Differently, the strong vdW interaction between J-GN and Fe NW provides the main driving force of the self-assembly. Finally, we studied the hydrogen sorption over the formed J-NS with a considerable interlayer spacing, which reaches the US DOE target, indicating that J-NS is a promising candidate for hydrogen storage by controlling the temperature of system. Our theoretical results firstly provide a versatile route for designing novel J-NS from 2D Janus nanomaterials, which has a great potential application in the realm of hydrogen storage/separation.

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Section: Methodsmentioning

confidence: 99%

Self-Assembly of Hydrofluorinated Janus Graphene Monolayer: A Versatile Route for Designing Novel Janus Nanoscrolls

Jin

Zhu

et al. 2016

Sci Rep

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“…Where λ is the wavelength andθ is the scattering angle corresponding to the maximum of the principal peak in a plot of intensity against the scattering angle, 2θ [45].…”

Section: X-ray Diffractionmentioning

confidence: 99%

“…Note that A and B could be the same type of atoms. It has been observed that if a binary system is compatible, the intermolecular g(r) of AB pair between two different polymers is larger than those of AA and BB pairs [45].…”

Section: Radial Distribution Functionmentioning

confidence: 99%

“…It can be interpreted by the interaction of penetrant molecules and polymer chain segments. According to the reported studies [45], the main region of polyurethane membranes which plays an effective role as a permeable region in the process of movement of gas penetrant molecules is the soft segment domain. As shown in Fig.…”

Section: A C C E P T E D Accepted Manuscriptmentioning

confidence: 99%

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CO2/H2 separation using a highly permeable polyurethane membrane: Molecular dynamics simulation

Azizi

Mousavi

2015

Journal of Molecular Structure

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“…The central purpose of this simulation is to consider gas separation within MMMs at a microscopic level. This molecular simulation study also emphasizes separation and structural properties such as diffusivity, solubility, selectivity, and permeability, X‐ray diffraction (XRD), radial distribution function (RDF), and FFV of MMM membranes loaded with 0.5 wt%, 1 wt%, 1.5 wt% and 2 wt%. On the other hand, GCMC operates based on trial moves including rotation, displacement, translation, and regrowth moves according to the metropolis equation as described in Eqn :

P_{a c c} (o \to n) = \min false(1; \exp false(- false[U_{(n)} + U_{(o)} / k_{B} T false)

where U, k B , n and o are the potential energy, Boltzmann's constant, and the new and old states, respectively …”

Section: Introductionmentioning

confidence: 99%

Magnetic nanoFe₂O₃ – incorporated PEBA membranes for CO₂/CH₄ and CO₂/N₂ separation: experimental study and grand canonical Monte Carlo and molecular dynamics simulations

2019

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Mixed matrix membranes (MMMs) comprised of organic selective polymers and inorganic nano‐particles under the name of fillers have attracted much attention in the field of gas separation. In this study, poly (amide‐6‐b‐ethylene oxide) [PEBA]/Fe2O3 mixed matrix membranes were prepared using the dry phase separation technique with ethanol / water (70/30 wt%) as solvent. Various amount of Fe2O3 nanoparticles were chosen to disperse within the polymer matrix (0, 0.5, 1, 1.5 and 2 wt% of polymer). To prepare this type of novel membrane, a magnetic field of 0.3 T was used to align the position of NPs. The structural properties and surface morphology of prepared membranes were characterized by field emission scanning electron microscopy (FESEM) and atomic force microscopy (AFM). Field emission scanning electron microscopy analysis was also used to study the physical bonding. Phase identification and crystallinity, effective area, and distribution of pore size were investigated by X‐ray diffraction (XRD) and Brunauer–Emmett–Teller (BET) analysis. Carbon dioxide permeability through these membranes increased with pressure in the range of 2 to 14 bar. Magnetic membrane loaded with 1.5 wt% of Fe2O3 gave the best performance: CO2 permeability, CO2/CH4, and CO2/N2 selectivity were enhanced by 30, 42 and 81%, compared to a pure membrane, respectively. The results indicated that the magnetic MMMs gave better separation performance than pure membranes. Molecular simulation has also been used to investigate the structural and transport properties of fabricated membranes. Structural characterizations like radial distribution function (RDF), fractional free volume (FFV), and X‐ray diffraction were applied to the simulated membrane cells. Grand canonical Monte Carlo (GCMC) and molecular dynamic (MD) simulations, were used to calculate the selectivity and diffusivity of membranes. Results from experimental tests and simulation runs revealed that the selectivity and permeability of fabricated and simulated membranes are consistent. © 2019 Society of Chemical Industry and John Wiley & Sons, Ltd.

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Study of nanostructure characterizations and gas separation properties of poly(urethane–urea)s membranes by molecular dynamics simulation

Cited by 96 publications

References 61 publications

Self-Assembly of Hydrofluorinated Janus Graphene Monolayer: A Versatile Route for Designing Novel Janus Nanoscrolls

Self-Assembly of Hydrofluorinated Janus Graphene Monolayer: A Versatile Route for Designing Novel Janus Nanoscrolls

CO2/H2 separation using a highly permeable polyurethane membrane: Molecular dynamics simulation

Magnetic nanoFe₂O₃ – incorporated PEBA membranes for CO₂/CH₄ and CO₂/N₂ separation: experimental study and grand canonical Monte Carlo and molecular dynamics simulations

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Study of nanostructure characterizations and gas separation properties of poly(urethane–urea)s membranes by molecular dynamics simulation

Cited by 96 publications

References 61 publications

Self-Assembly of Hydrofluorinated Janus Graphene Monolayer: A Versatile Route for Designing Novel Janus Nanoscrolls

Self-Assembly of Hydrofluorinated Janus Graphene Monolayer: A Versatile Route for Designing Novel Janus Nanoscrolls

CO2/H2 separation using a highly permeable polyurethane membrane: Molecular dynamics simulation

Magnetic nanoFe2O3 – incorporated PEBA membranes for CO2/CH4 and CO2/N2 separation: experimental study and grand canonical Monte Carlo and molecular dynamics simulations

Contact Info

Product

Resources

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Magnetic nanoFe₂O₃ – incorporated PEBA membranes for CO₂/CH₄ and CO₂/N₂ separation: experimental study and grand canonical Monte Carlo and molecular dynamics simulations