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Permanent URI for this collectionhttps://hdl.handle.net/20.500.14288/6
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Publication Open Access Database for CO2 separation performances of MOFs based on computational materials screening(American Chemical Society (ACS), 2018) Eruçar, İlknur; Department of Chemical and Biological Engineering; Altıntaş, Çiğdem; Avcı, Gökay; Harman, Hilal Dağlar; Azar, Ayda Nemati Vesali; Velioğlu, Sadiye; Keskin, Seda; Researcher; Post Doctorate Student; Department of Chemical and Biological Engineering; College of Engineering; N/A; N/A; N/A; N/A; N/A; 40548Metal-organic frameworks (MOFs) are potential adsorbents for CO2 capture. Because thousands of MOFs exist, computational studies become very useful in identifying the top performing materials for target applications in a time-effective manner. In this study, molecular simulations were performed to screen the MOF database to identify the best materials for CO2 separation from flue gas (CO2/N-2) and landfill gas (CO2/CH4) under realistic operating conditions. We validated the accuracy of our computational approach by comparing the simulation results for the CO2 uptakes, CO2/N-2 and CO2/CH4 selectivities of various types of MOFs with the available experimental data. Binary CO2/N-2 and CO2/CH4 mixture adsorption data were then calculated for the entire MOF database. These data were then used to predict selectivity, working capacity, regenerability, and separation potential of MOFs. The top performing MOF adsorbents that can separate CO2/N-2 and CO2/CH4 with high performance were identified. Molecular simulations for the adsorption of a ternary CO2/N-2/CH4 mixture were performed for these top materials to provide a more realistic performance assessment of MOF adsorbents. The structure-performance analysis showed that MOFs with Delta Q(st)(0) > 30 kJ/mol, 3.8 angstrom < pore-limiting diameter < 5 angstrom, 5 angstrom < largest cavity diameter < 7.5 angstrom, 0.5 < phi < 0.75, surface area < 1000 m(2)/g, and rho > 1 g/cm(3) are the best candidates for selective separation of CO2 from flue gas and landfill gas. This information will be very useful to design novel MOFs exhibiting high CO2 separation potentials. Finally, an online, freely accessible database https://cosmoserc.ku.edu.tr was established, for the first time in the literature, which reports all of the computed adsorbent metrics of 3816 MOFs for CO2/N-2, CO2/CH4, and CO2/N-2/CH4 separations in addition to various structural properties of MOFs.Publication Open Access In situ formation of copper phosphate on hydroxyapatite for wastewater treatment(Multidisciplinary Digital Publishing Institute (MDPI), 2022) Rahmani, Fatemeh; Ghadi, Arezoo; Khaksar, Samad; Doustkhah, Esmail; PhD Student; Koç University Tüpraş Energy Center (KUTEM) / Koç Üniversitesi Tüpraş Enerji Merkezi (KÜTEM)Here, we control the surface activity of hydroxyapatite (HAp) in wastewater treatment which undergoes peroxodisulfate (PDS) activation. Loading the catalytically active Cu species on HAp forms a copper phosphate in the outer layer of HAp. This modification turns a low active HAp into a high catalytically active catalyst in the dye degradation process. The optimal operational conditions were established to be [Cu-THAp](0) = 1 g/L, [RhB](0) = 20 mg/L, [PDS](0) = 7.5 mmol/L, and pH = 3. The experiments indicate that the simultaneous presence of Cu-THAp and PDS synergistically affect the degradation process. Additionally, chemical and structural characterizations proved the stability and effectiveness of Cu-THAp. Therefore, this work introduces a simple approach to water purification through green and sustainable HAp-based materials.Publication Open Access Plasmon-coupled photocapacitor neuromodulators(American Chemical Society (ACS), 2020) Ülgüt, Burak; Çetin, Arif E.; N/A; N/A; Department of Molecular Biology and Genetics; Department of Electrical and Electronics Engineering; Department of Chemical and Biological Engineering; Melikov, Rustamzhon; Srivastava, Shashi Bhushan; Karatüm, Onuralp; Doğru-Yüksel, Itır Bakış; Jalali, Houman Bahmani; Sadeghi, Sadra; Dikbaş, Uğur Meriç; Kavaklı, İbrahim Halil; Nizamoğlu, Sedat; PhD Student; Researcher; PhD Student; PhD Student; Master Student; Faculty Member; Faculty Member; Department of Molecular Biology and Genetics; Department of Electrical and Electronics Engineering; Department of Chemical and Biological Engineering; Graduate School of Sciences and Engineering; College of Sciences; College of Engineering; N/A; N/A; N/A; N/A; N/A; N/A; N/A; 40319; 130295Efficient transduction of optical energy to bioelectrical stimuli is an important goal for effective communication with biological systems. For that, plasmonics has a significant potential via boosting the light-matter interactions. However, plasmonics has been primarily used for heat-induced cell stimulation due to membrane capacitance change (i.e., optocapacitance). Instead, here, we demonstrate that plasmonic coupling to photocapacitor biointerfaces improves safe and efficacious neuromodulating displacement charges for an average of 185% in the entire visible spectrum while maintaining the faradic currents below 1%. Hot-electron injection dominantly leads the enhancement of displacement current in the blue spectral window, and the nanoantenna effect is mainly responsible for the improvement in the red spectral region. The plasmonic photocapacitor facilitates wireless modulation of single cells at three orders of magnitude below the maximum retinal intensity levels, corresponding to one of the most sensitive optoelectronic neural interfaces. This study introduces a new way of using plasmonics for safe and effective photostimulation of neurons and paves the way toward ultrasensitive plasmon-assisted neurostimulation devices.Publication Open Access High-throughput computational screening of the metal organic framework database for CH4/H-2 separations(American Chemical Society (ACS), 2018) Eruçar, İlknur; Department of Chemical and Biological Engineering; Altıntaş, Çiğdem; Keskin, Seda; Researcher; Department of Chemical and Biological Engineering; College of Engineering; N/A; 40548Metal organic frameworks (MOFs) have been considered as one of the most exciting porous materials discovered in the last decade. Large surface areas, high pore volumes, and tailorable pore sizes make MOFs highly promising in a variety of applications, mainly in gas separations. The number of MOFs has been increasing very rapidly, and experimental identification of materials exhibiting high gas separation potential is simply impractical. High throughput computational screening studies in which thousands of MOFs are evaluated to identify the best candidates for target gas separation is crucial in directing experimental efforts to the most useful materials. In this work, we used molecular simulations to screen the most complete and recent collection of MOFs from the Cambridge Structural Database to unlock their CH4/H-2 separation performances. This is the first study in the literature, which examines the potential of all existing MOFs for adsorption-based CH4/H-2 separation. MOFs (4350) were ranked based on several adsorbent evaluation metrics including selectivity, working capacity, adsorbent performance score, sorbent selection parameter, and regenerability. A large number of MOFs were identified to have extraordinarily large CH4/H-2 selectivities compared to traditional adsorbents such as zeolites and activated carbons. We examined the relations between structural properties of MOFs such as pore sizes, porosities, and surface areas and their selectivities. Correlations between the heat of adsorption, adsorbility, metal type of MOFs, and selectivities were also studied. On the basis of these relations, a simple mathematical model that can predict the CH4/H-2 selectivity of MOFs was suggested, which will be very useful in guiding the design and development of new MOFs with extraordinarily high CH4/H-2 separation performances.Publication Open Access High-throughput molecular simulations of metal organic frameworks for CO2 separation: opportunities and challenges(Frontiers, 2018) Eruçar, İlknur; Department of Chemical and Biological Engineering; Keskin, Seda; Faculty Member; Department of Chemical and Biological Engineering; College of Engineering; 40548Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure-performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.Publication Open Access Cation exchange mediated synthesis of bright Au@ZnTe core-shell nanocrystals(Institute of Physics (IOP) Publishing, 2021) Şahin, Mehmet; N/A; Department of Electrical and Electronics Engineering; Sadeghi, Sadra; Melikov, Rustamzhon; Nizamoğlu, Sedat; PhD Student; PhD Student; Faculty Member; Department of Electrical and Electronics Engineering; Graduate School of Sciences and Engineering; College of Engineering; N/A; N/A; 130295The synthesis of heterostructured core-shell nanocrystals has attracted significant attention due to their wide range of applications in energy, medicine and environment. To further extend the possible nanostructures, non-epitaxial growth is introduced to form heterostructures with large lattice mismatches, which cannot be achieved by classical epitaxial growth techniques. Here, we report the synthetic procedure of Au@ZnTe core-shell nanostructures by cation exchange reaction for the first time. For that, bimetallic Au@Ag heterostructures were synthesized by using PDDA as stabilizer and shape-controller. Then, by addition of Te and Zn precursors in a step-wise reaction, the zinc and silver cation exchange was performed and Au@ZnTe nanocrystals were obtained. Structural and optical characterization confirmed the formation of the Au@ZnTe nanocrystals. The optimization of the synthesis led to the bright nanocrystals with a photoluminescence quantum yield up to 27%. The non-toxic, versatile synthetic route, and bright emission of the synthesized Au@ZnTe nanocrystals offer significant potential for future bio-imaging and optoelectronic applications.Publication Open Access Soft actuators for real-world applications(Springer Nature, 2022) Li, Meng; Pal, Aniket; Aghakhani, Amirreza; Pena-Francesch, Abdon; Department of Mechanical Engineering; Sitti, Metin; Faculty Member; Department of Mechanical Engineering; School of Medicine; College of Engineering; 297104Soft actuators are flexible and compliant and thus perfectly suited to interact with the human body. This Review discusses tethered, untethered and biohybrid soft actuation strategies, highlights promising real-world applications of soft robots and identifies key future challenges, such as implementing physical intelligence and end-of-life strategies. Inspired by physically adaptive, agile, reconfigurable and multifunctional soft-bodied animals and human muscles, soft actuators have been developed for a variety of applications, including soft grippers, artificial muscles, wearables, haptic devices and medical devices. However, the complex performance of biological systems cannot yet be fully replicated in synthetic designs. In this Review, we discuss new materials and structural designs for the engineering of soft actuators with physical intelligence and advanced properties, such as adaptability, multimodal locomotion, self-healing and multi-responsiveness. We examine how performance can be improved and multifunctionality implemented by using programmable soft materials, and highlight important real-world applications of soft actuators. Finally, we discuss the challenges and opportunities for next-generation soft actuators, including physical intelligence, adaptability, manufacturing scalability and reproducibility, extended lifetime and end-of-life strategies.Publication Open Access Visual acuity response when using the 3D head-up display in the presence of an accommodation-convergence conflict(Taylor _ Francis, 2019) Department of Electrical and Electronics Engineering; Ürey, Hakan; Soomro, Shoaib Rehman; Faculty Member; Department of Electrical and Electronics Engineering; College of Engineering; Graduate School of Sciences and Engineering; 8579; N/AVisual discomfort and fatigue due to accommodation-convergence (AC) conflict in stereoscopic displays has been widely reported, but little is known about its impact on visual acuity, particularly when automotive three-dimensional (3D) head-up displays (HUDs) are involved. This paper presents a study on the visual acuity response when an indigenously developed 75% transparent retroreflective screen is used as a windshield 3D HUD. The simulated optical collimation technique was used to provide the virtual content at a farther depth (i.e. on the road while driving). Two user test experiments were performed. The first test was performed under the see-through condition, where the real scene (i.e. roadside view) was perceived through the 3D HUD, while the second test was performed under the simulated collimation condition, where a stereo-collimated virtual content was projected on the HUD at a farther depth. The results showed a slightly declining trend (from 20/20 to 20/25) in visual acuity response when the HUD screen was placed between the viewer and the scene. An inverse relation between the amount of AC conflict and visual acuity was observed under the simulated collimation condition. The >100 cm user-to-screen distance was found to be comfortable, providing the highest acuity response.Publication Open Access Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H-2, CH4/N-2, and N-2/H-2 mixtures(Royal Society of Chemistry (RSC), 2023) Department of Chemical and Biological Engineering; Keskin, Seda; Demir, Hakan; Faculty Member; Department of Chemical and Biological Engineering; College of Engineering; 40548; N/AThe ease of functionalization of metal-organic frameworks (MOFs) can unlock unprecedented opportunities for gas adsorption and separation applications as the functional groups can impart favorable/unfavorable regions/interactions for the desired/undesired adsorbates. In this study, the effects of the presence of multiple functional groups in MOFs on their CF4/CH4, CH4/H-2, CH4/N-2, and N-2/H-2 separation performances were computationally investigated combining grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The most promising adsorbents showing the best combinations of selectivity, working capacity, and regenerability were identified for each gas separation. 15, 13, and 16 out of the top 20 MOFs identified for the CH4/H-2, CH4/N-2, and N-2/H-2 adsorption-based separation, respectively, were found to have -OCH3 groups as one of the functional groups. The biggest improvements in CF4/CH4, CH4/H-2, CH4/N-2, and N-2/H-2 selectivities were found to be induced by the presence of -OCH3-OCH3 groups in MOFs. For CH4/H-2 separation, MOFs with two and three functionalized linkers were the best adsorbent candidates while for N-2/H-2 separation, all the top 20 materials involve two functional groups. Membrane performances of the MOFs were also studied for CH4/H-2 and CH4/N-2 separation and the results showed that MOFs having -F-NH2 and -F-OCH3 functional groups present the highest separation performances considering both the membrane selectivity and permeability.