Researcher:
Habib, Nitasha

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PhD Student

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Nitasha

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Habib

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Habib, Nitasha

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2022 - 20234

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Researcher Of Publications: search.filters.isAuthorOfPublication.31599646-916e-46e4-ac8a-6bb0ddf7475f

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    Integrating molecular simulations with machine learning guides in the design and synthesis of [bmim][bf(4)]/mof composites for co(2)/n(2) separation
    (American Chemical Society, 2023) N/A; N/A; N/A; N/A; Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Harman, Hilal Dağlar; Gülbalkan, Hasan Can; Habib, Nitasha; Durak, Özce; Uzun, Alper; Keskin, Seda; PhD Student; PhD Student; PhD Student; Undergraduate Student; Faculty Member; Faculty Member; Department of Chemical and Biological Engineering; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Koç University Surface Science and Technology Center (KUYTAM) / Koç Üniversitesi Yüzey Teknolojileri Araştırmaları Merkezi (KUYTAM); Graduate School of Sciences and Engineering; Graduate School of Sciences and Engineering; Graduate School of Sciences and Engineering; Graduate School of Sciences; College of Engineering and Engineering; College of Engineering; N/A; N/A; N/A; N/A; 59917; 40548
    Considering the existence of a large number and variety of metal-organic frameworks (MOFs) and ionic liquids (ILs), assessing the gas separation potential of all possible IL/MOF composites by purely experimental methods is not practical. In this work, we combined molecular simulations and machine learning (ML) algorithms to computationally design an IL/MOF composite. Molecular simulations were first performed to screen approximately 1000 different composites of 1-n-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) with a large variety of MOFs for CO2 and N2 adsorption. The results of simulations were used to develop ML models that can accurately predict the adsorption and separation performances of [BMIM][BF4]/MOF composites. The most important features that affect the CO2/N2 selectivity of composites were extracted from ML and utilized to computationally generate an IL/MOF composite, [BMIM][BF4]/UiO-66, which was not present in the original material data set. This composite was finally synthesized, characterized, and tested for CO2/N2 separation. Experimentally measured CO2/N2 selectivity of the [BMIM][BF4]/UiO-66 composite matched well with the selectivity predicted by the ML model, and it was found to be comparable, if not higher than that of all previously synthesized [BMIM][BF4]/MOF composites reported in the literature. Our proposed approach of combining molecular simulations with ML models will be highly useful to accurately predict the CO2/N2 separation performances of any [BMIM][BF4]/MOF composite within seconds compared to the extensive time and effort requirements of purely experimental methods.
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    PublicationMetadata only
    Incorporation of a pyrrolidinium-based ionic liquid/MIL-101(Cr) composite into Pebax sets a new benchmark for CO2/N2 selectivity
    (Elsevier, 2023) N/A; N/A; Department of Chemical and Biological Engineering; Department of Chemical and Biological Engineering; Habib, Nitasha; Durak, Özce; Uzun, Alper; Keskin, Seda; PhD Student; Master Student; Faculty Member; Faculty Member; Department of Chemical and Biological Engineering; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Koç University Surface Science and Technology Center (KUYTAM) / Koç Üniversitesi Yüzey Teknolojileri Araştırmaları Merkezi (KUYTAM); Graduate School of Sciences and Engineering; Graduate School of Sciences and Engineering; College of Engineering; College of Engineering; N/A; N/A; 59917; 40548
    Mixed matrix membranes (MMMs) offer a broad potential for energy efficient removal of CO2 from flue gas and natural gas. In this study, we synthesized a novel ionic liquid (IL)/metal organic framework (MOF) composite, [MPPyr][DCA]/MIL-101(Cr), where [MPPyr][DCA] is 1-methyl-1-propyl pyrrolidinium dicyanamide, and incorporated it as a filler into Pebax to fabricate IL/MOF/polymer MMMs. The superior solubility of CO2 in the [MPPyr][DCA] and the strong interactions between IL and CO2 molecules boost the CO2 selectivity of the membrane over N2 and CH4. The results showed that CO2 permeability of the MMM having 15 wt.% [MPPyr] [DCA]/MIL-101(Cr) composite as the filler (148 Barrer) was similar to that of pure Pebax membrane (134 Barrer), while the ideal CO2/N2 selectivity (1347) and ideal CO2/CH4 selectivity (12 2) of the MMM were 45-and 10-times higher compared to the selectivities of pure Pebax membrane, respectively. To the best of our knowledge, the remarkable enhancement in the CO2/N2 selectivity of the MMM sets a new benchmark value for the IL/MOF/polymer MMMs in the literature. These results demonstrate the great potential of using [MPPyr] [DCA]/MIL-101(Cr) composite as a filler for the fabrication of highly selective IL/MOF/polymer MMMs for CO2/N2 and CO2/CH4 separations.
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    PublicationOpen Access
    Composites of porous materials with ionic liquids: synthesis, characterization, applications, and beyond
    (Elsevier, 2022) Department of Chemical and Biological Engineering; Durak, Özce; Zeeshan, Muhammad; Habib, Nitasha; Gülbalkan, Hasan Can; Alsuhile, Ala Abdulalem Abdo Moqbel; Çağlayan, Hatice Pelin; Öztulum, Samira Fatma Kurtoğlu; Zhao, Yuxin; Haşlak, Zeynep Pınar; Uzun, Alper; Keskin, Seda; PhD Student; PhD Student; Faculty Member; Department of Chemical and Biological Engineering; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Koç University Surface Science and Technology Center (KUYTAM) / Koç Üniversitesi Yüzey Teknolojileri Araştırmaları Merkezi (KUYTAM); College of Engineering; Graduate School of Sciences and Engineering; N/A; N/A; N/A; N/A; N/A; N/A; N/A; N/A; N/A; 59917; 40548
    Modification of the physicochemical properties of porous materials by using ionic liquids (ILs) has been widely studied for various applications. The combined advantages of ILs and porous materials provide great potential in gas adsorption and separation, catalysis, liquid-phase adsorption and separation, and ionic conductivity owing to the superior performances of the hybrid composites. In this review, we aimed to provide a perspective on the evolution of IL/porous material composites as a research field by discussing several different types of porous materials, including metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, and carbonaceous-materials. The main challenges and opportunities in synthesis methods, characterization techniques, applications, and future opportunities of IL/porous materials are discussed in detail to create a road map for the area. Future advances of the field addressed in this review will provide in-depth insights into the design and development of these novel hybrid materials and their replacement with conventional materials.
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    PublicationOpen Access
    A novel IL/MOF/polymer mixed matrix membrane having superior CO2/N2 selectivity
    (Elsevier, 2022) Department of Chemical and Biological Engineering; Habib, Nitasha; Durak, Özce; Zeeshan, Muhammad; Uzun, Alper; Keskin, Seda; PhD Student; PhD Student; Faculty Member; Department of Chemical and Biological Engineering; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM); Koç University Surface Science and Technology Center (KUYTAM) / Koç Üniversitesi Yüzey Teknolojileri Araştırmaları Merkezi (KUYTAM); Graduate School of Sciences and Engineering; College of Engineering; N/A; N/A; N/A; 59917; 40548
    In this work, we synthesized an ionic liquid (IL)/metal organic framework (MOF) composite, 1-ethyl-3-methylimidazolium acetate/copper-1,3,5-benzenetricarboxylate ([EMIM][OAc]/CuBTC) and used it as a filler in a polymer, Pebax, to fabricate novel IL/MOF/polymer mixed matrix membranes (MMMs). CuBTC/Pebax and [EMIM][OAc]/CuBTC/Pebax MMMs having different filler loadings of 10, 15, and 20 wt.% were prepared by solution casting method and characterized using various techniques including X-ray diffraction (XRD), scanning electron microscopy (SEM), infrared spectroscopy (IR), and thermogravimetric analysis (TGA). Uniform dispersion of MOF and IL/MOF fillers in the MMMs was observed. Incorporation of IL/MOF composite into Pebax significantly improved CO2 permeability and CO2/N2 selectivity of the polymer by 2.5- and 5.5-times, respectively. Gas permeability measurements showed that the MMM having 15 wt.% IL/MOF loading exhibits significantly higher CO2 permeability of 335 Barrer and CO2/N2 selectivity of 176 than the Pebax membrane having CO2 permeability of 135 Barrer and CO2/N2 selectivity of 32. CO2/N2 selectivity of the [EMIM][OAc]/CuBTC/Pebax MMM with 15 wt.% [EMIM][OAc]/CuBTC filler loading was the highest among the selectivity values reported for other types of IL/MOF/polymer MMMs in the literature. All the CuBTC/Pebax MMMs and [EMIM][OAc]/CuBTC/Pebax MMMs that we fabricated in this work exceeded the Robeson's updated upper bound, showing the excellent potential of these novel membranes for CO2/N2 separation.