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Abstract: BACKGROUND: PEBA and nano‐ZnO have been discussed for membrane modification and for gas separation in different studies and in mixed matrix membranes (i.e. PEBA/TiO2, PE/ZnO); however, no report has been published on the gas transport properties of ZnO/PEBA hybrid membranes. RESULTS: Molecular simulation and experimental approaches were done using PEBA 1657 mixed matrix membranes (MMMs) loaded with ZnO nanorod‐ and nanosphere shaped nanomaterials at 0.5 wt% and 1 wt% loading to investigate the gas separation properties of these MMMs. Structural characterizationwas carried out by FESEM, AFM, BET and FTIR on synthesized membranes, and FFV and WAXD on the simulated membrane cells to study their structural properties. Thermal analysis was carried out by TGA, DMTA and calculation of the glass transition temperature to investigate the thermal properties of the MMMs. The results showed that the addition of ZnO filler significantly improved both the physical and thermal properties of the MMMs based on the characterization tests. The transport properties of the MMMs for three single light gas molecules (CO2, CH4 and N2) were investigated using experimental set‐up testing (permeability and selectivity), and also by molecular dynamic and Monte Carlo approaches in molecular simulation (diffusivity and solubility). The addition of ZnO nanomaterials in both shapes to the polymeric membrane significantly increased the transport properties; for example, CO2 permeability increased from 120 for membrane without nanomaterial to 135 barrer for membrane with 0.5 wt% of nanosphere ZnO and 157 barrer for membrane with 0.5 wt% nanorod ZnO. CONCLUSION: The permeability of CH4 and N2 gases into all samples showed no significant change with an increase in pressure or ZnO loading which is likely due to the penetration paths in the membranes. The membrane with 1 wt% ZnO nanorods had the best performance in the Robeson upper bound 2008 diagram. This sample is thus suggested for industrial development. The simulation results showed a similar trend for the membranes and gas molecules, with an error of 25% to 65% from experimental results. We conclude that the PEBA/1 wt% ZnO nanorods membrane could be an ideal solid polymer membrane for gas separation applications. © 2018 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

In this communication, structural-transport-properties of polyether block amide (PEBA)-MFI zeolite mixed matrix membranes (MMMs) have been investigated with molecular simulation (MS) and Monte Carlo (MC) technique. The density profile, RDF, FFV and XRD characterization have been calculated to investigate the aforementioned MMMs microstructure and also sorption and diffusion structural dependence of CO 2 –CH 4 and CO 2 –N 2 pairs. Sorption, diffusion, permeability and selectivity of natural gases including CO 2 , CH 4 and N 2 by PEBA polymeric membrane filled with nano-zeolite (MFI type) have been examined to study the influence of MFI nanomaterial and nanomaterial loading content on the performance of the MMMs. By increase of MFI loading from 10 to 20 wt.%, permeability for CO 2 , CH 4 and N 2 increases from 106.5 to 123.6, 4.75–4.74 and 1.28 to1.31, respectively. Structural analysis shows very good behavior for simulated membranes. Moreover, experiments show that simulation results for XRD and diffusivity are in good agreement with experiment results. [ABSTRACT FROM AUTHOR]

In this study, molecular dynamics (MD) and Monte Carlo (MC) simulations techniques were employed as well as artificial intelligence knowledge of ANFIS and GP to investigate water–acetic acid pervaporation (PV) separation through poly vinylalcohol (PVA)‑silicone based membranes under a wide range of experimental conditions. For the first time, three new optimization algorithms, namely ant colony optimization for continuous domains (ACO R ), differential evolution (DE) and genetic algorithm (GA) were employed for improving ANFIS modeling. The GP creates a mathematical function or model for the estimation of pervaporation separation index (PSI) as a function of the input variables. ACO R -ANFIS and GA-ANFIS and GP had high accuracy (R 2  = 0.9831, 0.9792 and 0.9722, respectively) but DE-ANFIS had a lower accuracy (R 2  = 0.9610) as compared to other models. On the other hand, molecular simulation methods were used and the results of all simulation models were compared fairly to each other and to the experimental results of the literature. Also, some characterizations were taking place to investigate the characteristics of the simulated membranes with MS such as WAXD, and FFV and glass transition temperature was used to estimate the thermal properties of the simulated membranes. [ABSTRACT FROM AUTHOR]

Molecular dynamics (MD) and Monte Carlo (MC) simulations have been used to study the PEBA 1074-PEG 400 blended membranes. By blending the membranes and TiO 2 nanomaterials, separation of CO 2 gas from CH 4 (which represents the natural gas) has been investigated. Structural analysis including WAXD, XRD, FFV and glass transition temperature has been studied to check thermal and structural properties of total simulated membranes. In addition, the adsorption and MSD isotherms have been used to measure solubility and diffusivity through these mixed matrix membranes (MMMs), respectively. Finally, based on the solubility and diffusivity coefficients, permselectivity and permeability of these gas molecules were measured. By increasing the PEG 400 and nanomaterials content, remarkable advance was observed in the transport properties of membranes, i.e. membranes permeability after addition of 40 wt% of PEG 400 and 8 wt% of TiO 2 became 47 barrer and 143 barrer, respectively. Also, the PEBA 1074/40 wt% PEG/8 wt% TiO 2 composite was selected as the optimum membrane in this study. Unlabelled Image • The molecular dynamics and Grand Canonical Monte Carlo study have been used for the PEBA 1074-PEG 400,TiO 2 membranes. • CO 2 separation from CH 4 using the PEBA 1074-PEG 400, TiO 2 membranes has been studied. • FFV, XRD, WAXD and glass transition temperature analyzes have been done. [ABSTRACT FROM AUTHOR]