Recent Submissions

  • Carrier dynamics of InxGa1-xN/GaN multiple quantum wells grown on (−201) β-Ga2O3 for bright vertical light emitting diodes

    Mumthaz Muhammed, Mufasila; Xu, Jian; Wehbe, Nimer; Roqan, Iman S. (Optics Express, The Optical Society, 2018-05-30) [Article]
    High-quality InxGa1-xN/GaN multi-quantum well (MQW) structures (0.05≤x≤0.13), are successfully grown on transparent and conductive (−201)-oriented β-Ga2O3 substrate. Scanning-transmission electron microscopy and secondary ion mass spectrometry (SIMS) show well-defined high quality MQWs, while the In and Ga compositions in the wells and the barriers are estimated by SIMS. Temperature-dependant Photoluminescence (PL) confirms high optical quality with a strong bandedge emission and negligble yellow band. time-resolved PL measurements (via above/below-GaN bandgap excitations) explain carrier dynamics, showing that the radiative recombination is predominant. Our results demonstrate that (−201)-oriented β-Ga2O3 is a strong candidate as a substrate for III-nitride-based vertical- emitting devices.
  • Chick chorioallantoic membrane assay as an in vivo model to study the effect of nanoparticle-based anticancer drugs in ovarian cancer

    Vu, Binh Thanh; Shahin, Sophia Allaf; Croissant, Jonas G.; Fatieiev, Yevhen; Matsumoto, Kotaro; Le-Hoang Doan, Tan; Yik, Tammy; Simargi, Shirleen; Conteras, Altagracia; Ratliff, Laura; Jimenez, Chiara Mauriello; Raehm, Laurence; Khashab, Niveen M.; Durand, Jean-Olivier; Glackin, Carlotta; Tamanoi, Fuyuhiko (Scientific Reports, Springer Nature, 2018-05-29) [Article]
    New therapy development is critically needed for ovarian cancer. We used the chicken egg CAM assay to evaluate efficacy of anticancer drug delivery using recently developed biodegradable PMO (periodic mesoporous organosilica) nanoparticles. Human ovarian cancer cells were transplanted onto the CAM membrane of fertilized eggs, resulting in rapid tumor formation. The tumor closely resembles cancer patient tumor and contains extracellular matrix as well as stromal cells and extensive vasculature. PMO nanoparticles loaded with doxorubicin were injected intravenously into the chicken egg resulting in elimination of the tumor. No significant damage to various organs in the chicken embryo occurred. In contrast, injection of free doxorubicin caused widespread organ damage, even when less amount was administered. The lack of toxic effect of nanoparticle loaded doxorubicin was associated with specific delivery of doxorubicin to the tumor. Furthermore, we observed excellent tumor accumulation of the nanoparticles. Lastly, a tumor could be established in the egg using tumor samples from ovarian cancer patients and that our nanoparticles were effective in eliminating the tumor. These results point to the remarkable efficacy of our nanoparticle based drug delivery system and suggests the value of the chicken egg tumor model for testing novel therapies for ovarian cancer.
  • Efficient Photon Recycling and Radiation Trapping in Cesium Lead Halide Perovskite Waveguides

    Dursun, Ibrahim; Zheng, Yangzi; Guo, Tianle; de Bastiani, Michele; Turedi, Bekir; Sinatra, Lutfan; Haque, Mohammed; Sun, Bin; Zhumekenov, Ayan A.; Saidaminov, Makhsud I.; Garcia de Arquer, F. Pelayo; Sargent, Edward H.; Wu, Tao; Gartstein, Yuri N; Bakr, Osman; Mohammed, Omar F.; Malko, Anton V. (ACS Energy Letters, American Chemical Society (ACS), 2018-05-26) [Article]
    Cesium lead halide perovskite materials have attracted considerable attention for potential applications in lasers, light emitting diodes and photodetectors. Here, we provide the experimental and theoretical evidence for photon recycling in CsPbBr3 perovskite microwires. Using two-photon excitation, we recorded photoluminescence (PL) lifetimes and emission spectra as a function of the lateral distance between PL excitation and collection positions along the microwire, with separations exceeding 100 µm. At longer separations, the PL spectrum develops a red-shifted emission peak accompanied by an appearance of well-resolved rise times in the PL kinetics. We developed quantitative modeling that accounts for bimolecular recombination and photon recycling within the microwire waveguide and is sufficient to account for the observed decay modifications. It relies on a high radiative efficiency in CsPbBr3 perovskite microwires and provides crucial information about the potential impact of photon recycling and waveguide trapping on optoelectronic properties of cesium lead halide perovskite materials.
  • Quantification of Ionic Diffusion in Lead Halide Perovskite Single Crystals

    Peng, Wei; Aranda, Clara; Bakr, Osman; Garcia-Belmonte, Germà; Bisquert, Juan; Guerrero, Antonio (ACS Energy Letters, American Chemical Society (ACS), 2018-05-25) [Article]
    Lead halide perovskites are mixed electronic/ionic semiconductors that have recently revolutionized the photovoltaics field. The physical characterization of the ionic conductivity has been rather elusive due to the highly intermixing of ionic and electronic current. In this work the synthesis of low defect density monocrystalline MAPbBr3 (MA=Methyl ammonium) solar cells free of hole transport layer (HTL) suppresses the effect of electronic current. Impedance spectroscopy reveals the characteristic signature of ionic diffusion (the Warburg element and transmission line equivalent circuit) and ion accumulation at the MAPbBr3/Au interface. Diffusion coefficients are calculated based on a good correlation between thickness of MAPbBr3 and characteristic diffusion transition frequency. In addition, reactive external interfaces are studied by comparison of polycrystalline MAPbBr3 devices prepared either with or without a HTL. The low frequency response in IS measurements is correlated with the chemical reactivity of moving ions with the external interfaces and diffusion into the HTL.
  • Inherent Electrochemistry and Charge Transfer Properties of Few-Layer Two Dimensional Ti3C2Tx MXene

    Nayak, Pranati; Jiang, Qiu; Mohanraman, Rajeshkumar; Anjum, Dalaver H.; Hedhili, Mohamed N.; Alshareef, Husam N. (Nanoscale, Royal Society of Chemistry (RSC), 2018-05-25) [Article]
    We report the effect of Ti3C2Tx MXene flake thickness on its inherent electrochemistry and heterogeneous charge transfer characteristics. It is shown that the Ti3C2Tx undergoes irreversible oxidation in the positive potential window, which strongly depends on the flake thickness and pH of the electrolyte. Few-layer Ti3C2Tx exhibits faster electron transfer kinetics (k0=0.09533 cm/s) with Fe(CN)64−/3− redox mediator compared to multi-layer Ti3C2Tx (k0= 0.00503 cm/s). In addition, few-layer free standing Ti3C2Tx film electrode remains intact after enduring irreversible oxidation.
  • Uniqueness of Co3O4/Nitrogen-Doped Carbon Nano-spheres Derived from Metal-Organic Framework: Insight of Superior Lithium Storage Capabilities Beyond Theoretical and Electrochemical Features in High Voltage Battery

    Ming, Jun; Wang, Limin; Xue, Hongjin; Na, Zhaolin; Wu, Yingqiang; Wang, Xuxu; Li, Qian; Liang, Fei; Yin, Dongming (Journal of Materials Chemistry A, Royal Society of Chemistry (RSC), 2018-05-24) [Article]
    Developing versatile strategy to create new structured materials with hetero-atomic doping has become one of the fascinating research topics owing to their fantastic properties, while the popular metal-organic-framework opens a promising avenue to design diverse architectures. Herein, an intriguing kind of spherical N-doped porous carbon (i.e., N-C) particles containing numerous Co3O4 nanocrystals (i.e., Co3O4/N-C) is introduced, in which the Zn-Co based Prussian blue analogue act as a sacrificial template and carbon source while the volatilization of zinc and oxidation of Co can produce rich pores and form highly active Co3O4 nanocrystals. The resultant Co3O4/N-C particles has an extremely high lithium storage capacity of 1255 mA h g-1 and excellent rate capability even to the current of 2000 mA g-1. The long cycle life over 500 cycles at 1000 mA g-1 with the high capacity of 798 mAh g-1 further demonstrates its prominent properties. Our kinetics analysis reveals that the high performances beyond theoretical mainly stem from the active Co3O4 nanocrystals, fast diffusion of lithium ions within the structure and pseudocapacitive behaviors; therefore it further demonstrates impressive stability and rate capabilities in lithium ion battery versus the cathode of lithium layered oxide even at high voltage conditions.
  • Field data provide estimates of effective permeability, fracture spacing, well drainage area and incremental production in gas shales

    Eftekhari, Behzad; Marder, M.; Patzek, Tadeusz (Journal of Natural Gas Science and Engineering, Elsevier BV, 2018-05-23) [Article]
    About half of US natural gas comes from gas shales. It is valuable to study field production well by well. We present a field data-driven solution for long-term shale gas production from a horizontal, hydrofractured well far from other wells and reservoir boundaries. Our approach is a hybrid between an unstructured big-data approach and physics-based models. We extend a previous two-parameter scaling theory of shale gas production by adding a third parameter that incorporates gas inflow from the external unstimulated reservoir. This allows us to estimate for the first time the effective permeability of the unstimulated shale and the spacing of fractures in the stimulated region. From an analysis of wells in the Barnett shale, we find that on average stimulation fractures are spaced every 20 m, and the effective permeability of the unstimulated region is 100 nanodarcy. We estimate that over 30 years on production the Barnett wells will produce on average about 20% more gas because of inflow from the outside of the stimulated volume. There is a clear tradeoff between production rate and ultimate recovery in shale gas development. In particular, our work has strong implications for well spacing in infill drilling programs.
  • Intra-pulse laser absorption sensor with cavity enhancement for oxidation experiments in a rapid compression machine

    Nasir, Ehson Fawad; Farooq, Aamir (Optics Express, The Optical Society, 2018-05-23) [Article]
    A sensor based on a mid-IR pulsed quantum cascade laser (QCL) and off-axis cavity enhanced absorption spectroscopy (OA-CEAS) has been developed for highly sensitive concentration measurements of carbon monoxide (CO) in a rapid compression machine. The duty cycle and the pulse repetition rate of the laser were optimized for increased tuning range, high chirp rate, and small line width to achieve effective laser-cavity coupling. This enabled spectrally resolved CO line-shape measurements at high pressures (P ~10 bar). A gain factor of 133 and a time resolution of 10 μs were demonstrated. CO concentration-time profiles during the oxidation of highly dilute n-octane/air mixtures were recorded, illustrating new opportunities in RCM experiments for chemical kinetics.
  • Community structure informs species geographic distributions

    Montesinos-Navarro, Alicia; Estrada, Alba; Font, Xavier; Matias, Miguel G.; Meireles, Catarina; Mendoza, Manuel; Honrado, Joao P.; Prasad, Hari D.; Vicente, Joana R.; Early, Regan (PLOS ONE, Public Library of Science (PLoS), 2018-05-23) [Article]
    Understanding what determines species' geographic distributions is crucial for assessing global change threats to biodiversity. Measuring limits on distributions is usually, and necessarily, done with data at large geographic extents and coarse spatial resolution. However, survival of individuals is determined by processes that happen at small spatial scales. The relative abundance of coexisting species (i.e. 'community structure') reflects assembly processes occurring at small scales, and are often available for relatively extensive areas, so could be useful for explaining species distributions. We demonstrate that Bayesian Network Inference (BNI) can overcome several challenges to including community structure into studies of species distributions, despite having been little used to date. We hypothesized that the relative abundance of coexisting species can improve predictions of species distributions. In 1570 assemblages of 68 Mediterranean woody plant species we used BNI to incorporate community structure into Species Distribution Models (SDMs), alongside environmental information. Information on species associations improved SDM predictions of community structure and species distributions moderately, though for some habitat specialists the deviance explained increased by up to 15%. We demonstrate that most species associations (95%) were positive and occurred between species with ecologically similar traits. This suggests that SDM improvement could be because species co-occurrences are a proxy for local ecological processes. Our study shows that Bayesian Networks, when interpreted carefully, can be used to include local conditions into measurements of species' large-scale distributions, and this information can improve the predictions of species distributions.
  • Estimating and understanding the efficiency of nanoparticles in enhancing the conductivity of carbon nanotube/polymer composites

    Mora Cordova, Angel; Han, Fei; Lubineau, Gilles (Results in Physics, Elsevier BV, 2018-05-22) [Article]
    Carbon nanotubes (CNTs) have been widely used to improve the electrical conductivity of polymers. However, not all CNTs actively participate in the conduction of electricity since they have to be close to each other to form a conductive network. The amount of active CNTs is rarely discussed as it is not captured by percolation theory. However, this amount is a very important information that could be used in a definition of loading efficiency for CNTs (and, in general, for any nanofiller). Thus, we develop a computational tool to quantify the amount of CNTs that actively participates in the conductive network. We then use this quantity to propose a definition of loading efficiency. We compare our results with an expression presented in the literature for the fraction of percolated CNTs (although not presented as a definition of efficiency). We found that this expression underestimates the fraction of percolated CNTs. We thus propose an improved estimation. We also study how efficiency changes with CNT loading and the CNT aspect ratio. We use this concept to study the size of the representative volume element (RVE) for polymers loaded with CNTs, which has received little attention in the past. Here, we find the size of RVE based on both loading efficiency and electrical conductivity such that the scales of “morphological” and “functional” RVEs can be compared. Additionally, we study the relations between particle and network properties (such as efficiency, CNT conductivity and junction resistance) and the conductivity of CNT/polymer composites. We present a series of recommendations to improve the conductivity of a composite based on our simulation results.
  • In silico exploration of Red Sea Bacillus genomes for natural product biosynthetic gene clusters

    Othoum, Ghofran K.; Bougouffa, Salim; Mohamad Razali, Rozaimi; Bokhari, Ameerah; Alamoudi, Soha; Antunes, André; Gao, Xin; Hoehndorf, Robert; Arold, Stefan T.; Gojobori, Takashi; Hirt, Heribert; Mijakovic, Ivan; Bajic, Vladimir B.; Lafi, Feras Fawzi; Essack, Magbubah (BMC Genomics, Springer Nature, 2018-05-22) [Article]
    BackgroundThe increasing spectrum of multidrug-resistant bacteria is a major global public health concern, necessitating discovery of novel antimicrobial agents. Here, members of the genus Bacillus are investigated as a potentially attractive source of novel antibiotics due to their broad spectrum of antimicrobial activities. We specifically focus on a computational analysis of the distinctive biosynthetic potential of Bacillus paralicheniformis strains isolated from the Red Sea, an ecosystem exposed to adverse, highly saline and hot conditions.ResultsWe report the complete circular and annotated genomes of two Red Sea strains, B. paralicheniformis Bac48 isolated from mangrove mud and B. paralicheniformis Bac84 isolated from microbial mat collected from Rabigh Harbor Lagoon in Saudi Arabia. Comparing the genomes of B. paralicheniformis Bac48 and B. paralicheniformis Bac84 with nine publicly available complete genomes of B. licheniformis and three genomes of B. paralicheniformis, revealed that all of the B. paralicheniformis strains in this study are more enriched in nonribosomal peptides (NRPs). We further report the first computationally identified trans-acyltransferase (trans-AT) nonribosomal peptide synthetase/polyketide synthase (PKS/ NRPS) cluster in strains of this species.ConclusionsB. paralicheniformis species have more genes associated with biosynthesis of antimicrobial bioactive compounds than other previously characterized species of B. licheniformis, which suggests that these species are better potential sources for novel antibiotics. Moreover, the genome of the Red Sea strain B. paralicheniformis Bac48 is more enriched in modular PKS genes compared to B. licheniformis strains and other B. paralicheniformis strains. This may be linked to adaptations that strains surviving in the Red Sea underwent to survive in the relatively hot and saline ecosystems.
  • Synthesis of an oxo trialkyl tungsten fluoride complex and its dual reactivity with silica dehydroxylated at high temperature

    Merle, Nicolas; Mazoyer, Etienne; Szeto, Kai C.; Rouge, Pascal; de Mallmann, Aimery; Berrier, Elise; Delevoye, Laurent; Gauvin, Régis M.; Nicholas, Christopher P.; Basset, Jean-Marie; Taoufik, Mostafa (Journal of Organometallic Chemistry, Elsevier BV, 2018-05-22) [Article]
    The novel complex W (=O)Np3F has been prepared by fluorination of the corresponding chloride counterpart with AgBF4. The reactivity of this complex with silica dehydroxylated at 700 °C afforded a well-defined silica supported monopodal tungsten oxo trialkyl surface species (≡SiO)W (=O)Np3. The reaction proceeds both through silanolysis of the W-F bond and opening of a siloxane bridge, with formation of a Si-F fragment, thanks to the affinity of silicon for fluoride. The resulting surface species was characterized by elemental analysis, DRIFT, solid state NMR and EXAFS spectroscopy. This material presenting fluorine on its surface shows an enhanced catalytic activity in propylene self-metathesis compared to its monopodal counterpart (≡SiO)W (=O)Np3 (prepared from W (=O)Np3Cl) suggesting that the Si-F in a close vicinity to the W decreases the electron density of the W and thus increases its reactivity towards the olefinic substrate.
  • Optical and Temporal Carrier Dynamics Investigations of III-Nitrides for Semiconductor Lighting

    Ajia, Idris A. (2018-05-22) [Dissertation]
    Advisor: Roqan, Iman S.
    Committee members: Di Fabrizio, Enzo M.; Li, Xiaohang; Lorenz, Katharina
    III-nitride semiconductors suffer significant efficiency limitations; ‘efficiency’ being an umbrella term that covers an extensive list of challenges that must be overcome if they are to fulfil their vast potential. To this end, it is imperative to understand the underlying phenomena behind such limitations. In this dissertation, I combine powerful optical and structural characterization techniques to investigate the effect of different defects on the carrier dynamics in III-nitride materials for light emitting devices. The results presented herein will enhance the current understanding of the carrier mechanisms in such devices, which will lead to device efficiency improvements. In the first part of this dissertation, the effects of some important types of crystal defects present in III-nitride structures are investigated. Here, two types of defects are studied in two different III-nitride-based light emitting structures. The first defects of interest are V-pit defects in InGaN/GaN multiple quantum well (MQW) blue LEDs, where their contribution to the high-efficiency of such LEDs is discussed. In addition, the effect of these defects on the efficiency droop phenomenon in these LEDs is elucidated. Secondly, the optical effects of grain boundary defects in AlN-rich AlGaN/AlGaN MQWs is studied. In this study, it is shown that grain boundary defects may result in abnormal carrier localization behavior in these deep ultraviolet (UV) structures. While both defects are treated individually, it is evident from these studies that threading dislocation (TD) defects are an underlying contributor to the more undesirable outcomes of the said defects. In the second part, the dissertation reports on the carrier dynamics of III-nitride LED structures grown on emerging substrates—as possible efficiency enhancing techniques—aimed at mitigating the effects of TD defects. Thus, the carrier dynamics of GaN/AlGaN UV MQWs grown, for the first time, on (2̅01) – oriented β-Ga2O3 is studied. It is shown to be a candidate substrate for highly efficient vertical UV devices. Finally, results from the carrier dynamics investigation of an AlGaN/AlGaN MQW LED structure homoepitaxially grown on AlN substrate are discussed, where it is shown that its high-efficiency is sustained at high temperatures through the thermal redistribution of carriers to highly efficient recombination sites.
  • Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy.

    Minenkov, Yury; Sharapa, Dmitry I.; Cavallo, Luigi (Journal of Chemical Theory and Computation, American Chemical Society (ACS), 2018-05-22) [Article]
    A series of semiempirical PM6* and PM7 methods has been tested in reproducing of relative conformational energies of 27 realistic-size complexes of 16 different transition metals (TMs). An analysis of relative energies derived from single-point energy evaluations on density functional theory (DFT) optimized conformers revealed pronounced deviations between semiempirical and DFT methods indicating fundamental difference in potential energy surfaces (PES). To identify the origin of the deviation, we compared fully optimized PM7 and respective DFT conformers. For many complexes, differences in PM7 and DFT conformational energies have been confirmed often manifesting themselves in false coordination of some atoms (H, O) to TMs and chemical transformations/distortion of coordination center geometry in PM7 structures. Despite geometry optimization with fixed coordination center geometry leads to some improvements in conformational energies, the resulting accuracy is still too low to recommend explored semiempirical methods for out-of-the-box conformational search/sampling: careful testing is always needed.
  • Analysis of the current–voltage curves and saturation currents in burner-stabilised premixed flames with detailed ion chemistry and transport models

    Belhi, Memdouh; Han, Jie; Casey, Tiernan A.; Chen, Jyh-Yuan; Im, Hong G.; Sarathy, S. Mani; Bisetti, Fabrizio (Combustion Theory and Modelling, Informa UK Limited, 2018-05-22) [Article]
    Current-voltage, or i–V, curves are used in combustion to characterise the ionic structure of flames. The objective of this paper is to develop a detailed modelling framework for the quantitative prediction of the i–V curves in methane/air flames. Ion and electron transport coefficients were described using methods appropriate for charged species interactions. An ionic reaction mechanism involving cations, anions and free electrons was used, together with up-to-date rate coefficients and thermodynamic data. Because of the important role of neutral species in the ion production process, its prediction by the detailed AramcoMech 1.4 mechanism was optimised by using available experimental measurements. Model predictions were evaluated by comparing to i–V curves measured in atmospheric-pressure, premixed, burner-stabilised flames. A detailed evaluation of the reliability of ion kinetic and transport parameters adopted was performed. The model provides good quantitative agreement with experimental data for various conditions.
  • Robust nonfullerene solar cells approaching unity external quantum efficiency enabled by suppression of geminate recombination

    Baran, Derya; Gasparini, Nicola; Wadsworth, Andrew; Tan, Ching Hong; Wehbe, Nimer; Song, Xin; Hamid, Zeinab; Zhang, Weimin; Neophytou, Marios; Kirchartz, Thomas; Brabec, Christoph J.; Durrant, James R.; McCulloch, Iain (Nature Communications, Springer Nature, 2018-05-21) [Article]
    Nonfullerene solar cells have increased their efficiencies up to 13%, yet quantum efficiencies are still limited to 80%. Here we report efficient nonfullerene solar cells with quantum efficiencies approaching unity. This is achieved with overlapping absorption bands of donor and acceptor that increases the photon absorption strength in the range from about 570 to 700 nm, thus, almost all incident photons are absorbed in the active layer. The charges generated are found to dissociate with negligible geminate recombination losses resulting in a short-circuit current density of 20 mA cm-2 along with open-circuit voltages >1 V, which is remarkable for a 1.6 eV bandgap system. Most importantly, the unique nano-morphology of the donor:acceptor blend results in a substantially improved stability under illumination. Understanding the efficient charge separation in nonfullerene acceptors can pave the way to robust and recombination-free organic solar cells.
  • Nanosheets of Nonlayered Aluminum Metal-Organic Frameworks through a Surfactant-Assisted Method

    Pustovarenko, Alexey; Goesten, Maarten G.; Sachdeva, Sumit; Shan, Meixia; Amghouz, Zakariae; Belmabkhout, Youssef; Dikhtiarenko, Alla; Rodenas, Tania; Keskin, Damla; Voets, Ilja K.; Weckhuysen, Bert M.; Eddaoudi, Mohamed; de Smet, Louis C. P. M.; Sudhölter, Ernst J. R.; Kapteijn, Freek; Seoane, Beatriz; Gascon, Jorge (Advanced Materials, Wiley, 2018-05-18) [Article]
    During the last decade, the synthesis and application of metal-organic framework (MOF) nanosheets has received growing interest, showing unique performances for different technological applications. Despite the potential of this type of nanolamellar materials, the synthetic routes developed so far are restricted to MOFs possessing layered structures, limiting further development in this field. Here, a bottom-up surfactant-assisted synthetic approach is presented for the fabrication of nanosheets of various nonlayered MOFs, broadening the scope of MOF nanosheets application. Surfactant-assisted preorganization of the metallic precursor prior to MOF synthesis enables the manufacture of nonlayered Al-containing MOF lamellae. These MOF nanosheets are shown to exhibit a superior performance over other crystal morphologies for both chemical sensing and gas separation. As revealed by electron microscopy and diffraction, this superior performance arises from the shorter diffusion pathway in the MOF nanosheets, whose 1D channels are oriented along the shortest particle dimension.
  • Effective Interfacially Polymerized Polyester Solvent Resistant Nanofiltration Membrane from Bioderived Materials

    Abdellah, Mohamed H.; Perez Manriquez, Liliana; Puspasari, Tiara; Scholes, Colin A.; Kentish, Sandra E.; Peinemann, Klaus-Viktor (Advanced Sustainable Systems, Wiley, 2018-05-18) [Article]
    Utilization of sustainable and environmentally friendly solvents for the preparation of membranes has attracted growing interest in recent years. In this work, a polyester thin film composite solvent resistant nanofiltration (SRNF) membrane is prepared by interfacial polymerization on a cellulose support. The cellulose support is prepared by nonsolvent-induced phase separation from a dope solution containing an ionic liquid as an environmentally friendly solvent (negligible vapor pressure). The polyester film is formed via the interfacial reaction between quercetin, a plant-derived polyphenol, and terephthaloyl chloride. Alpha-pinene is used as a green alternative solvent to dissolve terephthaloyl chloride (TPC) while quercetin is dissolved in a 0.2 m NaOH solution. The interfacial polymerization reaction is successfully confirmed by Fourier transform infrared and X-ray photoelectron spectroscopy while scanning electron and atomic force microscopy are used to characterize the membrane structure. The composite membrane shows an outstanding performance with a molecular weight cut-off around 330 Da combined with a dimethylformamide (DMF) permeance up to 2.8 L m−2 bar−1 h−1. The membrane is stable in strong aprotic solvents such as DMF offering potential application in the pharmaceutical and petrochemical industries.
  • CO2 Selective, Zeolitic Imidazolate Framework-7 Based Polymer Composite Mixed-Matrix Membranes

    Chakrabarty, Tina; Neelakanda, Pradeep; Peinemann, Klaus-Viktor (Journal of Materials Science Research, Canadian Center of Science and Education, 2018-05-17) [Article]
    CO2 removal is necessary to mitigate the effects of global warming but it is a challenging process to separate CO2 from natural gas, biogas, and other gas streams. Development of hybrid membranes by use of polymers and metal-organic framework (MOF) particles is a viable option to overcome this challenge. A ZIF-7 nano-filler that was synthesized in our lab was embedded into a designed polymer matrix at various loadings and the performance of the mixed matrix membranes was evaluated in terms of gas permeance and selectivity. Hybrid membranes with various loadings (20, 30 and 40 wt%) were developed and tested at room temperature by a custom made time lag equipment and a jump in selectivity was observed when compared with the pristine polymer. A commercially attractive region for the selectivity CO2 over CH4 was achieved with a selectivity of 39 for 40 wt% particle loading. An increase in selectivity was observed with the increase of ZIF-7 loadings. Best performance was seen at 40% ZIF-7 loaded membrane with an ideal selectivity of 39 for CO2 over CH4. The obtained selectivity was 105% higher for CO2 over CH4 than the selectivity of the pristine polymer with a slight decrease in permeance. Morphological characterization of such developed membranes showed an excellent compatibility between the polymer and particle adhesion.
  • Thermal shale fracturing simulation using the Cohesive Zone Method (CZM)

    Enayatpour, Saeid; van Oort, Eric; Patzek, Tadeusz (Journal of Natural Gas Science and Engineering, Elsevier BV, 2018-05-17) [Article]
    Extensive research has been conducted over the past two decades to improve hydraulic fracturing methods used for hydrocarbon recovery from tight reservoir rocks such as shales. Our focus in this paper is on thermal fracturing of such tight rocks to enhance hydraulic fracturing efficiency. Thermal fracturing is effective in generating small fractures in the near-wellbore zone - or in the vicinity of natural or induced fractures - that may act as initiation points for larger fractures. Previous analytical and numerical results indicate that thermal fracturing in tight rock significantly enhances rock permeability, thereby enhancing hydrocarbon recovery. Here, we present a more powerful way of simulating the initiation and propagation of thermally induced fractures in tight formations using the Cohesive Zone Method (CZM). The advantages of CZM are: 1) CZM simulation is fast compared to similar models which are based on the spring-mass particle method or Discrete Element Method (DEM); 2) unlike DEM, rock material complexities such as scale-dependent failure behavior can be incorporated in a CZM simulation; 3) CZM is capable of predicting the extent of fracture propagation in rock, which is more difficult to determine in a classic finite element approach. We demonstrate that CZM delivers results for the challenging fracture propagation problem of similar accuracy to the eXtended Finite Element Method (XFEM) while reducing complexity and computational effort. Simulation results for thermal fracturing in the near-wellbore zone show the effect of stress anisotropy in fracture propagation in the direction of the maximum horizontal stress. It is shown that CZM can be used to readily obtain the extent and the pattern of induced thermal fractures.

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