cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720617
title: Materials Data on Sr5(BiO4)3 by Materials Project

description: Sr5(BiO4)3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six BiO6 octahedra. There are a spread of Sr–O bond distances ranging from 3.01–3.17 Å. In the second Sr site, Sr is bonded to six O atoms to form SrO6 octahedra that share corners with six BiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.30 Å) and two longer (2.31 Å) Sr–O bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.18 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent SrO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.07 Å) and two longer (2.18 Å) Bi–O bond lengths. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to five Sr and one Bi atom. In the second O site, O is bonded to four equivalent Sr and two Bi atoms to form distorted OSr4Bi2 octahedra that share corners with fourteen OSr4Bi2 octahedra and faces with four equivalent OSr5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O site, O is bonded to five Sr and one Bi atom to form distorted OSr5Bi octahedra that share corners with six OSr4Bi2 octahedra, edges with two equivalent OSr5Bi octahedra, and faces with six OSr4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Bi atoms.
DOI: 10.14457/cu.the.2016.232
title: Increasing final concentration of l-lactic acid via fed-batch fermentation by Bacillus aerolacticus BC-001

description: Polylactic acid (PLA) now gains many interests due to its versatile applications. Nonetheless, cost competitiveness with the existing petroleum based plastic is the key issue in biobased plastic industry. One plausible way to reduce production cost of biobased plastic can be accomplished by low cost feedstocks. Therefore, high final product titer at the end of batch run is necessary. However, batch fermentation using high substrate concentration usually suffers from low yield and productivity due to substrate repression. In this work, we tested for the ability of Bacillus aerolacticus BC-001 to ferment glucose at high concentration up to 200 g/L and study using fed-batch fermentation in both flask and 5 L stirred fermentation cultures. In flask, the results revealed that B. aerolacticus BC-001 was able to ferment glucose at 200 g/L at the close yield and productivity to those obtained from 100 g/L glucose. Moreover, final lactate titer be increased up to 192 g/L with the acceptable yield of 0.90 g/g and productivity of 3.55 g/L×h by intermittent fed-batch fermentation. In case of fermentation in 5 L fermentor, via batch fermentation with sole glucose solution, 104.24 g/L lactate titer with the productivity and yield of 5.79 g/L×h and 0.85 g/g respectively was obtained. When increasing the initial glucose concentration to 125-200 g/L, substrate repression was appeared. To solve this problem, different fed-batch fermentationห were conducted. The most effective feeding program was intermittent fed-batch fermentation. The final lactate titer of 145.08 g/L with productivity of 3.72 g/L×h and yield of 0.95 g/g was obtained. Moreover, adding glucose solution supplemented with (NH4)2SO4 at the C/N ratio of 40:1 was able to improve final lactate titer to 160.84 g/L with 3.58 g/L×h and 1.02 g/g. Therefore, compared with typical batch fermentation, intermittent fed-batch fermentation with glucose solution supplemented with (NH4)2SO4 at the proper C/N ratio produced higher final lactate concentration for 54.30% with the increasing yield by 11.76%. Most importantly, this technique could prolong high production rate at 11.70 g/L×h until 18 h fermentation.
DOI: 10.17188/1720618
title: Materials Data on TiZn(BiO3)2 by Materials Project

description: TiZn(BiO3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one TiZn(BiO3)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.71–2.05 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zn2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OZn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.14457/cu.the.2016.233
title: Effects of preparation methods on activity of Ni/SiO2 fiber catalysts in ethanol steam reforming

description: The purpose of this research was to study the effects of preparation methods on Ni/SiO2 fiber catalyst for apply to investigate catalytic activity for hydrogen production in ethanol steam reforming (ESR). The catalysts were prepared by three different methods: impregnation (IM), deposition precipitation (DP) and strong electrostatic adsorption (SEA). Silica fiber (SF) supported nickel catalyst have been synthesized by using a combination of a sol-gel method and electrospinning technique. The prepared catalysts were characterized by BET, H2-TPR, XRD, SEM-EDX, TEM and TGA technique. The catalytic tests were performed at atmospheric pressure by using the steam/ethanol mole ratio of 9 and the space time of 18 gcatalyst·h/molethanol between 400 and 600°C. According to the results, the preparation method had a strong affect on catalytic performance of Ni/SiO2 fiber catalysts used in the ethanol steam reforming. The fiber catalyst prepared by strong electrostatic adsorption method was smaller NiO particle size and stronger metal-support interaction than deposition precipitation and impregnation methods. The NiO particle size in the nickel supported on silica fiber catalyst ranged from 7 nm to 22 nm. The highest catalytic activity was Ni/SF-SEA and their catalytic activity were ordered by Ni/SF-SEA &gt; Ni/SF-DP &gt; Ni/ SF-IM &gt; Ni/SP-IM. The different catalytic activities were related to the particle size and metal-support interaction.
DOI: 10.17188/1720619
title: Materials Data on YCu2SeO2 by Materials Project

description: YCu2SeO2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one YCu2SeO2 ribbon oriented in the (0, 0, 1) direction. Y3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 2.04 Å. Cu+1.50+ is bonded in a linear geometry to one Se2- and one O2- atom. The Cu–Se bond length is 2.17 Å. The Cu–O bond length is 1.75 Å. Se2- is bonded in a linear geometry to two equivalent Cu+1.50+ atoms. O2- is bonded in a linear geometry to one Y3+ and one Cu+1.50+ atom.
DOI: 10.17188/1720620
title: Materials Data on Co(CO3)2 by Materials Project

description: Co(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Co(CO3)2 ribbons oriented in the (0, 1, 0) direction. Co4+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.65 Å) and four longer (2.04 Å) Co–O bond length. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co4+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom.
DOI: 10.14457/cu.the.2016.234
title: Electrospun Ag/Al2O3 fibers for removal of methylene blue

description: In this work, electrospun Ag/Al2O3 fibers were prepared by the sol–gel electrospinning methods in order to apply as sorbent and catalyst in photocatalytic reaction for removal of methylene blue. The electrospun Ag/Al2O3 fibers at various silver concentrations (2, 5 and 10%w/w) and different calcination temperatures (350 and 500 oC) were prepared. The electrospun Ag/Al2O3 fibers were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FTIR), UV-VIS spectroscopy, X-ray Diffraction Analysis (XRD) and nitrogen adsorption/desorption analysis. The phase of alumina in Ag/Al2O3 fibers was gamma-alumina phase and the average diameter of obtained fibers was 75 nm. The average diameters of silver particles in Ag/Al2O3 fibers ranged from 3 to 13 nm and were in the form of Ag0 and Ag2O. Then the electrospun Ag/Al2O3 fibers were applied for the removal of methylene blue in water. The removal efficiency of methylene blue by adsorption process was mainly from the host alumina which showed the percent removal of 54.8%. However, the calcined 10%w/w Ag/Al2O3 fibers at 350oC enhanced the removal efficiency of methylene blue by photocatalytic degradation approximately 2 times (% removal of methylene blue was 25% for Al2O3 and 48% for calcined 10%w/w Ag/Al2O3 fibers at 350oC). As a result, the Ag/Al2O3 fibers (calcined 10%w/w Ag/Al2O3 fibers at 350oC) exhibited the great effectiveness in the removal of methylene blue in water with 95.3% removal (47.3% by adsorption process and 48.0% by photocatalytic degradation). In addition, the electrospun Ag/Al2O3 fibers were easily collected and can be reused up to 3 times without the loss of photocatalytic degradation performance.
DOI: 10.17188/1720622
title: Materials Data on Cu6PdN2 by Materials Project

description: PdCu6N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with eight equivalent NCu6 octahedra. There are four shorter (2.71 Å) and eight longer (2.72 Å) Pd–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two equivalent Pd and two equivalent N atoms. Both Cu–N bond lengths are 1.92 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Pd and two equivalent N atoms. Both Cu–N bond lengths are 1.98 Å. In the third Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.88 Å. N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with four equivalent PdCu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.14457/cu.the.2016.235
title: Synthesize of iso-paraffin fuels from palm oil over heterogeneous acid and base catalysts

description: This study focused on the synthesis of hydrocarbon fuel containing a high iso-paraffin and very low oxygen content from palm oil using a mixed acid-base catalyst. The catalysts were characterized by nitrogen adsorption-desorption, X-ray diffraction, hydrogen-temperature programmed reduction, carbon dioxide- and ammonia-temperature programmed desorption as well as thermogravimetric analysis. Solid base (MgO, CaO, SiO2 and Na2SiO3) and solid acid (HY, H-beta, HZSM5 and Al2O3) catalysts were individually evaluated for their catalytic activity in a semi-batch reactor in terms of the deoxygenation level of palm oil. The best acid and alkali catalyst were then selected for mixing at different volume ratios for catalytic deoxygenation of palm oil. Finally, the reaction temperature (400–460 oC), residence time were optimized. The main components in the liquid product obtained were normal paraffins, iso-paraffins, olefins and aromatics. For the single base catalysts, a liquid yield of higher than 65 wt.% was obtained at a 460 oC using MgO catalyst, which also realized an excellent decarboxylation and decarbonylation. For the single acid catalysts, the zeolite beta catalysts reached a liquid yield of around 55 wt.% with a high iso-paraffin content. The optimal MgO: beta zeolite ratio for the acid-base hybrid catalyst was 3:1, which resulted the products with a high iso-paraffin content (25% and 35% in nitrogen and hydrogen atmosphere, respectively).
DOI: 10.17188/1720623
title: Materials Data on LiFe2O3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.14457/cu.the.2016.236
title: Quantum dots and fluorescence compounds for biogenic amine sensing

description: The simple approach for biogenic amine sensing electron transfer (ET) process and ligand exchange mechanism has been constructed by using fluorophore-micellar probe. In this work, coumarin derivative (CouS1) and carbon nanoparticles namely branch-polyethyleneimine modified carbon dots (N-CDs) were synthesized and used as fluorophore for constructing the probe. In the presence of SDS, the fluorescence intensity of these fluorophores was enhanced leading to a high sensitivity in sensing application. Upon the addition of various metal ions into the both solutions of CouS1 and N-CDs in the presence of SDS, Co2+ ion exhibited the highest fluorescence quenching in the both solution due to ET process. As a result, the CouS1/SDS/Co2+ and N-CDs/SDS/Co2+ probe were constructed for discrimination of biogenic amine. In the case of CouS1/SDS/Co2+ probe, the fluorescence recovery of CouS1/SDS was observed upon the addition of histidine because of removal of Co2+ ion from the probe by histidine. On the contrary, a high fluorescence quenching of CouS1/SDS/Co2+ was observed due to co-bonding of histamine with Co2+ ion. Moreover, CouS1/SDS/Co2+ enables to give a benefit discrimination of imidazole based biogenic amine by naked-eye approach. In the case of N-CDs/SDS/Co2+ probe, the fluorescence recovery of N-CDs/SDS was observed in particular of presented histidine. The detection limits of CouS1/SDS/Co2+ and N-CDs/SDS/Co2+ over histidine were 45 µM and 74 µM, respectively. This suggests that these probes can be applied for analytical detection of histidenemia both normal and histidenemia patients. Additionally, molecular logic gate was developed form these different sensing spectrum upon the different stimuli of Co2+ ion, histidine and histamine.
DOI: 10.17188/1720624
title: Materials Data on CrN3O4 by Materials Project

description: (Cr(NO2)2)2(CrN3O4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four Cr(NO2)2 clusters, and four CrN3O4 clusters. In each Cr(NO2)2 cluster, Cr3+ is bonded in a 6-coordinate geometry to two N+1.67+ and four O2- atoms. There is one shorter (1.61 Å) and one longer (1.83 Å) Cr–N bond length. There are two shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.31 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. In each CrN3O4 cluster, Cr3+ is bonded in a distorted pentagonal bipyramidal geometry to three N+1.67+ and four O2- atoms. There are a spread of Cr–N bond distances ranging from 1.76–1.87 Å. There are a spread of Cr–O bond distances ranging from 2.06–2.15 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom.
DOI: 10.17188/1720625
title: Materials Data on Fe5O8 by Materials Project

description: Fe5O8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are three shorter (1.98 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to four equivalent O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–O bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms. In the second O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids.
DOI: 10.14457/cu.the.2016.237
title: Immobilization of plant-derived osteopontin on bacterial cellulose membrane for bone tissue regeneration

description: Bacterial cellulose (BC) membrane is recognized as a potential material to be developed into Guided Tissue Regeneration (GTR) membrane due to its sufficient mechanical strength, biocompatibility, and ease for surface functionalization. Here in this research, plant-produced osteopontin (pOPN) was selected to be immobilized on BC surface in order to promote cell adhesion and osteogenic differentiation. BC membrane was first grafted with poly(acrylic acid) (PAA) brushes via surface-initiated reversible addition fragmentation chain transfer (RAFT) polymerization. pOPN was subsequently immobilized on the PAA-grafted BC via amidation reaction between carboxyl groups of PAA and amino groups of pOPN. ATR-FTIR and XPS analysis were used to verify the success of stepwise modification. Surface morphology of the modified BC was evaluated by FE-SEM and AFM techniques. pOPN immobilized on the BC membrane was quantified by ELISA assay. Biological functions of the pOPN immobilized PAA-grafted BC membrane (pOPN-BC) were tested against human mesenchymal stem cells (hMSCs) in comparison with commercial available recombinant OPN from mammalian cells (rOPN). Results from immunofluorescent staining assay, mineralization assay and quantitative real-time polymerase chain reaction (qPCR) subsequently suggested the potential of pOPN-BC to promote bone tissue regeneration.
DOI: 10.17188/1720626
title: Materials Data on Na(CrS2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.14457/cu.the.2016.238
title: Electrospun polyacrylonitrile nanofibers as fiber coating in solid phase microextraction

description: Solid-phase microextraction (SPME) is widely used to preconcentrate analytes from sample. In this research, the polyacrylonitrile (PAN) nanofibers were fabricated on a metal wire via electrospinning method and used as a fiber coating for a homemade SPME unit. The SEM images show that the fiber coating’s surface was porous, and homogeneous. The average nanofibers diameter were 165 nm to 464 nm with PAN concentration from 3 to 10 %w/v. The homemade SPME unit was then applied for the extraction of 6 polycyclic aromatic hydrocarbons (PAHs) in water by headspace technique. Then it can directly transfer and desorb in the GC injection port by thermal desorption and analyzed by GC-FID. The optimum extraction condition was extraction time of 30 minutes, extraction temperature of 40 ◦C, and NaCl addition of 10% w/v. Desorption time and desorption temperature were optimized at 5 min and 200 ◦C, respectively. The percentage of recoveries of spiked water at 40 µg/L were 95.8 - 115.1 % with %RSD less than 12.7% for 5-PAN SPME fiber and 80.3 - 108.6% with %RSD less than 7.4% for 7-PAN SPME fiber. In addition, the good linearity for the analysis of 6 PAHs by 5-PAN and 7-PAN SPME fibers were in the range of 5 - 75 µg/L with R2 between 0.9697 and 0.9954 for 5-PAN and 5 - 75 µg/L with R2 between 0.9797 and 0.9956 for 7-PAN. The LODs were 0.08 - 0.5 µg/L for 5-PAN SPME fiber and 0.1 - 0.9 µg/L for 7-PAN SPME fiber. For durability, a homemade SPME fibers can reuse up to 20 times. Finally, the electrospun PAN SPME fibers were applied to extract PAHs in trace level (60 µg/L) from real water samples. The %recovery of extraction of PAHs ranged from 53.6 – 155.4 %.
DOI: 10.17188/1720627
title: Materials Data on Li4V5O9F by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations