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2010 S.C. Water Resources Conferences - Science and Policy Challenges for a Sustainable Futur

Structural phase transitions in perovskite BaCeO3 with data mining and first-principles theoretical calculations

Several experiments conducted over decades have revealed that the perovskite-structured BaCeO3 goes through a series of temperature-induced structural phase transitions. However, it has been frequently observed that the number of phases and the sequence in which they appear as a function of temperature differ between experiments. Insofar as neutron diffraction and Raman spectroscopy experiments are concern, four structures are well characterized with three transitions: Pnma to Imma [563 K] to R-3c [673 K] to Pm-3m [1173 K]. In contrast, thermoanalytical methods showed multiple singularities corresponding to at-least three more structural transitions at around 830 K, 900 K, and 1030 K. In account of these conflicting experimental findings, we computed free energy phase diagram for BaCeO3 employing crystal structure data mining in conjunction with first principles electronic structure and phonon lattice dynamics. A total of 34 polymorphs have been predicted, the most stable of which follows the Glazer classification of the perovskite tilt system. It has been predicted that the Cmcm and P4/mbm phases surpass Pnma at 666 K and 1210 K, respectively. At any temperature, two alternate tetragonal phases (P42/nmc and I4/mcm) are also found to be 20 to 30 meV less favored than the Pnma. While the calculated stability order of the predicted polymorphs is in acceptable agreement with the results of neutron diffraction, the transitions observed in thermoanalytical studies could be ascribed to the development of four novel phases (Cmcm, P4/mbm, P42/nmc, and I4/mcm) at intermediate temperatures. However, we analyze that the R-3c phase predominantly stabilized over a broad temperature field, masking all subsequent phases up until the cubic Pm-3m. Consequently, the novel phases predicted to occur in thermoanalytical studies are only fleetingly metastable.Comment: 20 pages, 5 figures, 1 tabl

Deskripsi Alga Makro di Taman Wisata Alam Batuputih, Kota Bitung

DESKRIPSI ALGA MAKRO DI TAMAN WISATA ALAM BATUPUTIH, KOTA BITUNG Marnix L.D. Langoy1), Saroyo1), Farha N.J. Dapas1), Deidy Y. Katili 1), dan Syamsul Bachry Hamsir2) 1)Program Studi Biologi, FMIPA, Universitas Sam Ratulangi, Manado 95115 2)Mahasiswa Program Sarjana Program Studi Biologi FMIPA Universitas Sam Ratulangi Manado 95115 ABSTRAK Penelitian tentang biodiversitas alga telah dilaksanakan dengan tujuan untuk menganalisis keanekaragaman alga makro di Taman Wisata Alam Batuputih Sulawesi Utara. Penelitian dilaksanakan di Taman Wisata Alam Batuputih, Kota Bitung dari bulan Januari sampai dengan Desember 2009. Pada lokasi penelitian dibuat 5 garis transek dengan jarak antara satu transek dengan transek berikutnya adalah 50 m. Setiap transek diambil 5 plot dengan ukuran 1 m x 1 m. Penempatan plot adalah 10 m, 20 m, 30 m, 40 m, dan 50 m dari garis pantai. Dengan demikian total plot penelitian sebanyak 50 plot. Pada setiap plot dihitung jumlah spesies alga yang ditemukan serta luas penutupannya, serta jumlah individu/koloni. Identifikasi jenis dilakukan di lapangan dengan menggunakan buku-buku identifikasi alga dan dilakukan konfirmasi di laboratorium. Hasil penelitian yang dilakukan di Taman Wisata Alam Batuputih pada 50 plot ditemukan 411 individu alga makro dengan 18 spesies yang berasal dari 3 divisi yakni Rhodophyta, Chlorophyta dan Phaeophyta. Dalam Divisi Rhodophyta dan Chlorophyta terdapat 7 spesies dengan 6 famili yang ditemukan, lebih banyak dibandingkan dengan Divisi Phaeophyta yang hanya ditemukan 4 spesies dengan 3 famili. Kata kunci: alga, biodiversitas, Taman Wisata Alam Batuputih BIODIVERSITY OF ALGAE AT BATUPUTIH TOURISM PARK, BITUNG DISTRICT ABSTRACT A research about algae diversity has been conducted to analysis macro-algae biodiversity at Batuputih Tourism Park, Bitung City, North Sulawesi from January to December 2009. At the above location, 5 line transects were made and the distance between previous and next transect was 50 m. In each transect, 5 plots were formed as representation to the the location. Plot size was 1 m x 1 m placed at 10 m, 20 m, 30 m, 40 m, and 50 m from zero point. Therefore, the total of plot in this research was 50 plots. In all plots, algae species richness, its covering and total of individuals/colony. Species identification was done in the field by using some algae identification manuals and confirmation was done at laboratory. Results of the research showed that: there were 411 individuals of algae in 50 plots at Batuputih Tourism Park. All individuals were classified into 18 species that included in 3 divisions, those were Rhodophyta, Chlorophyta and Phaeophyta. In the Division Rhodophyta and Chlorophyta, there were 7 species within 6 families, more than Division Phaeophyta that only consisted of 4 species within 3 families

Studies on metal-organic frameworks of Cu(II) with isophthalate linkers for hydrogen storage

Hydrogen (H2) is a promising alternative energy carrier due to its environmental benefits, high energy density and its abundance. However, development of a practical storage system to enable the “Hydrogen Economy” remains a huge challenge. Metal-organic frameworks (MOFs) are an important class of crystalline coordination polymers constructed by bridging metal centers with organic linkers, and show promise for H2 storage due to their high surface area and tuneable properties. We summarize our research on novel porous materials with enhanced H2 storage properties, and describe frameworks derived from 3,5-substituted dicarboxylates (isophthalates) that serve as versatile molecular building blocks for the construction of a range of interesting coordination polymers with Cu(II) ions. A series of materials has been synthesised by connecting linear tetracarboxylate linkers to {Cu(II)2} paddlewheel moieties. These (4,4)-connected frameworks adopt the fof-topology in which the Kagomé lattice layers formed by {Cu(II)2} paddlewheels and isophthalates are pillared by the bridging ligands. These materials exhibit high structural stability and permanent porosity, and the pore size, geometry and functionality can be modulated by variation of the organic linker to control the overall H2 adsorption properties. NOTT-103 shows the highest H2 storage capacity of 77.8 mg g−1 at 77 K, 60 bar among the fof-type frameworks. H2 adsorption at low, medium and high pressures correlates with the isosteric heat of adsorption, surface area and pore volume, respectively. Tri-branched C3-symmetric hexacarboxylate ligands with Cu(II) give highly porous (3,24)-connected frameworks incorporating {Cu(II)2} paddlewheels. These ubt-type frameworks comprise three types of polyhedral cage: a cuboctahedron, truncated tetrahedron and a truncated octahedron which are fused in the solid state in the ratio 1:2:1, respectively. Increasing the length of the hexacarboxylate struts directly tunes the porosity of the resultant material from micro- to mesoporosity. These materials show exceptionally high H2 uptakes owing to their high surface area and pore volume. NOTT-112, the first reported member of this family reported, adsorbs 111 mg g−1 of H2 at 77 K , 77 bar. More recently, enhanced H2 adsorption in these ubt-type frameworks has been achieved using combinations of polyphenyl groups linked by alkynes to give an overall gravimetric gas capacity for NU-100 of 164 mg g−1 at 77 K, 70 bar. However, due to its very low density NU-100 shows a lower volumetric capacity of 45.7 g L-1 compared with 55.9 g L-1 for NOTT-112, which adsorbs 2.3 wt% H2 at 1 bar, 77K. This significant adsorption of H2 at low pressures is attributed to the arrangement of the {Cu24(isophthalate)24} cuboctahedral cages within the polyhedral structure. Free metal coordination positions are the first binding sites for D2, and in these ubt-type frameworks there are two types of Cu(II) centres, one with its vacant site pointing into the cuboctahedral cage and another pointing externally. D2 molecules bind first at the former position, and then at the external open metal sites. However, other adsorption sites between the cusp of three phenyl groups and a Type I pore window in the framework are also occupied. Ligand and complex design feature strongly in enhancing and maximising H2 storage, and, although current materials operate at 77 K, research continues to explore routes to high capacity H2 storage materials that can function at higher temperatures

Methane adsorption in metal-organic frameworks containing nanographene linkers: a computational study

Metal-organic framework (MOF) materials are known to be amenable to expansion through elongation of the parent organic linker. For a family of model (3,24)-connected MOFs with the rht topology, in which the central part of organic linker comprises a hexabenzocoronene unit, the effect of the linker type and length on their structural and gas adsorption properties is studied computationally. The obtained results compare favourably with known MOF materials of similar structure and topology. We find that the presence of a flat nanographene-like central core increases the geometric surface area of the frameworks, sustains additional benzene rings, promotes linker elongation and the efficient occupation of the void space by guest molecules. This provides a viable linker modification method with potential for enhancement of uptake for methane and other gas molecules

Phytochemical evaluation and anti-psoriatic activity of the ethanolic extract of the leaves of Thespesia populnea

Psoriasis is a chronic, mild and common inflammatory skin condition. Still an ideal treatment for psoriasis, effective, safe, convenient, and economical is not available. In this scenario, the search for suitable alternative treatments with minimal side effects is necessary. Plants can be effective and alternative in this regard. Therefore, this article discusses the leaves of the plants Thespesia populnea (Malvaceae) that are traditionally used in the treatment of psoriasis. The present study aimed to assess anti-psoriatic activity. The dried leaves of the plants were subjected to soxhlation with 95% ethanol and phytochemical studies were performed. The anti-psoriatic activity was evaluated by the Mouse-Tail model. It is a relatively sensitive and reproducible morphometric method that allows quantitative evaluation of the effects of anti-psoriatics through epidermal differentiation. Extracts were applied topically at a dose of 500mg/kg over 14 days and at the end, the animals were sacrificed, longitudinal histological sections were made of the tail skin and the degree of orthokeratosis was determined. It was significantly (P <0.05) increased by the ethanolic extract of Thespesia populnea (52.86±2.86) compared to the control (17.30±4.09). In relative epidermal thickness, the ethanolic extract of Thespesia populnea (92.68±8.8) showed a significant difference (P <0.05) compared to the control (100±10.7). The data obtained suggest that the selected plant has anti-psoriatic activity and confirms its traditional use in the treatment of psoriasis

Phytochemical evaluation and anti-psoriatic activity of the ethanolic extract of the leaves of Momordica charantia

Psoriasis is a chronic, inflammatory, multi factorial disease. Topical chemical agents are used to treat psoriasis, despite their lower effectiveness or ineffective effects. Herbal medicine can be one of the alternative treatment methods. Momordica charantia is traditionally used to treat skin diseases, especially psoriasis. The main phytochemicals responsible for antipsoriatic activity is stigmasterol, taraxerol, lofenol, phenylpropanoids and squalene. The alcoholic soxhlation method was used to obtain the percentage phytochemical yield of 13.36% w/w, which was used for antipsoriatic activity using a mouse tail model of psoriasis. The extract produced significant differentiation of the epidermis as evidenced by the degree of orthokeratosis 70.18 ± 2.64% compared to the negative control 17.30 ± 4.09%. This was equivalent to the effect of the standard positive control, tazarotene gel (0.1%), which showed a degree of orthokeratosis of 90.03 ± 2.00%. The extract showed an overall antipsoriatic activity of 63.94%

Effect of synthesis conditions on formation pathways of metal organic framework (MOF-5) Crystals

Metal Organic Frameworks (MOFs) represent a class of nanoporous crystalline materials with far reaching potential in gas storage, catalysis, and medical devices. We investigated the effects of synthesis process parameters on production of MOF-5 from terephthalic acid and zinc nitrate in diethylformamide. Under favorable synthesis conditions, we systematically mapped a solid formation diagram in terms of time and temperature for both stirred and unstirred conditions. The synthesis of MOF-5 has been previously reported as a straightforward reaction progressing from precursor compounds in solution directly to the final MOF-5 solid phase product. However, we show that the solid phase formation process is far more complex, invariably transferring through metastable intermediate crystalline phases before the final MOF-5 phase is reached, providing new insights into the formation pathways of MOFs. We also identify process parameters suitable for scale-up and continuous manufacturing of high purity MOF-5

Pharmaceutical Care in Children: Self-reported knowledge, attitudes and competency of final-year pharmacy students in Jordan

Objectives: Pharmacists require a baseline level of knowledge in paediatric pharmaceutical care in order to be able to adequately care for paediatric patients and counsel their families. This study aimed to explore the self-reported knowledge, attitudes and competency of final-year pharmacy students in Jordan regarding paediatric pharmaceutical care. Methods: This study took place in Jordan between November 2016 and May 2017. A 28-item questionnaire was designed and administered to 400 students from all pharmacy programmes in Jordan during their final year of training. Results: A total of 354 students agreed to take part in the study (response rate: 88.5%). Most respondents (95.2%) were aware of the term ‘paediatrics’. However, almost one-third of the respondents (30.5%) reported never having taken paediatric dose calculation courses and more than half (55.6%) were unfamiliar with the term ‘off-label medicines’. Moreover, most respondents (65.1%) had low knowledge scores (≤2 out of 5) when presented with realistic paediatric case scenarios. There were no significant differences in knowledge and attitudes between undergraduate and doctoral students or between those from public or private universities (P >0.05). Conclusion: The findings of this study highlight an alarming deficiency in paediatric pharmaceutical knowledge among final-year pharmacy students in Jordan. As such, paediatric-related content should be emphasised in the pharmacy curricula of Jordanian universities so that pharmacy students receive more formalised education and more extensive training in this area. Keywords: Pharmaceutical Care; Pediatrics; Pharmacy Students; Knowledge; Attitudes; Competency-Based Education; Jordan