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Approaches for handling high-dimensional cluster expansions of ionic systems

npj Computational Materials 2022年第1期8卷 1254-1264页

作者： Julia H.Yang Tina Chen Luis Barroso-Luque zinab Jadidi Gerbrand Ceder Department of Materials Science and Engineering BerkeleyCA94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA

Disordered multicomponent systems attract great interest due to their engineering design flexibility and subsequent rich space of ***,detailed characterization of the structure and atomic correlations remains challenging and hinders full navigation of these complex spaces.A lattice cluster expansion is one tool to obtain configurational and energetic *** in theory a cluster expansion can be applied to any system of any dimensionality,the method has primarily been used in binary systems or ternary *** we apply cluster expansions in high-component ionic systems,setting up the largest cluster expansion ever attempted to our *** doing so,we address and discuss challenges specific to high-component ionic systems,namely charge state assignments,structural relaxations,and rank-deficient *** introduce practical procedures to make the fitting and analysis of complex systems tractable,providing guidance for future computational studies of disordered ionic systems.

关键词： properties cluster ionic

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New Strategy for Chemically Attachment of Imine Group on Multi-Walled Carbon Nanotubes Surfaces: Synthesis, Characterization and Study of DC Electrical Conductivity

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Journal of Materials Science and Chemical Engineering 2017年第2期5卷 11-21页

作者： Omar al-Shuja’a Abeer Obeid Yousuf El-Shekeil Mohamed Hashim zinab al-was.ali Department of Chemistry Faculty of Applied Science Thamar University Thamar Yemen Department of Chemistry Faculty of Science Sana’a University Sana’a Yemen Mechanical Engineering Department College of Engineering Taibah University Madina KSA Department of Environmental Pollution and Pesticides Analysis Faculty of Agriculture Sana’a University Sana’a Yemen

This paper used a new approach of preparing poly-composites by covalent linkage between the MWCNT’s by imine group. The Poly (Imine)/MWCNT Composite was synthesized by the solution blending method from reacted amino multi-walled carbon nanotubes (MWCNT-NH2) with Terephthalaldehyde (TPal). The obtained poly-composite was characterized by FT-IR, UV-Vis, XRD, TEM, SEM, TGA, DSC and DC electrical conductivity. The formation of Poly (Imine)/MWCNT composite was confirmed. The DC electrical conductivity of poly-composites was within the range 2.3 × 10–4 - 5.3 × 10–4 S/cm due to the interaction between the nanotubes.

关键词： Amino Multi-Walled Carbon Nanotubes (MWCNT-NH2) Polymer Nanocomposites Functionalization Solution Blending Imine Terephthalaldehyde FTIR SEM TEM XRD UV DSC TGA and DC Electrical Conductivity

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Synthesis and Characterization of Oxy-Vanadium （Ⅳ） Complex of 4-（2, 4-dihydroxybenzaldimine） Antipyrine

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Journal of Chemistry and Chemical Engineering 2010年第11期4卷 49-53页

作者： Ramadan M. El-mehdawi Abdussallam N. Eldewik Khaled M. Kreddan Fathhia A. Treish Mufida M. BenYounes Abtisam A. Aboushagour zinab A. Elkamoshi Chemistry Department Faculty of Science Al-Fateh University Tripoli Libya Chemistry Department Faculty of Science University of Aljabal Algharbi Zawia Libya Libyan Petroleum Institute Tripoli Libya

The reaction of VCl3 with 4-（2, 4-dihydroxybenzaldimine） antipyrine （LH） in a l ： 1 molar ratio results in formation of the general complex of [VOL（CI）OH]. The nature of bonding and stereochemistry of the complex was deduced from the elemental analysis, IR, UV-Vis, 1H and ^13C NMR spectroscopy. This complex has a coordination number five （square pyramidal） as known for many vanadyl complexes. The formation of the vanadyl ion （VO^2＋） and the mode of bonding of the Schiff base through the oxygen of the pyrazol ring and the nitrogen of the azomethine group to the vanadyl ion were established by IR technique.

关键词： Schiff base Oxy-Vanadium(IV) complex ^1H and ^13C NMR.

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Evaluation of Cobalt Application Combined with Gypsum and Compost as a Regulator of Cabbage Plant Tolerance to Soil Salinity

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Open Journal of Ecology 2023年第12期13卷 914-930页

作者： Abd-Elbaset A. alkharpotly Mohamed A. E. Soliman Mohamed A. El-Sherpiny Ahmed G. Baddour Dina A. Ghazi zinab A. Abdelgawad Mohamed A. Abdein Fahad Mohammed alzuaibr Abdulrahman alasmari Abdulaziz albogami Mesfer M. alqahtani Hebat-allah A. Hussein Fatma M. A. Elkady Mohamed F. M. Abdelkader Horticulture Department Faculty of Agriculture and Natural Resources Aswan University Aswan Egypt Horticulture Department Faculty of Desert and Environmental Agricultural Matrouh University Mersa Matruh Egypt Soil and Water Department Faculty of Agriculture Damietta University Damietta Egypt Soil & Water and Environment Research Institute Agriculture Research Center Giza Egypt Soil Sciences Department Faculty of Agriculture Mansoura University Mansoura Egypt Botany Department Women’s College Ain Shams University Cairo Egypt Seeds Development Department El-Nada Misr Scientific Research and Development Projects Turrell Mansoura Egypt Biology Department College of Science University of Tabuk Tabuk Saudi Arabia Biology Department Faculty of Science Al-Baha University Alaqiq Saudi Arabia Department of Biological Sciences Faculty of Science and Humanities Shaqra University Ad-Dawadimi Saudi Arabia Biology Department University College of Nairiyah University of Hafr Al Batin (UHB) Nairiyah Saudi Arabia Botany Department National Research Center Cairo Egypt Department of Plant Production College of Food and Agriculture King Saud University Riyadh Saudi Arabia

In response to the global food crisis and the imperative to address soil degradation, the international agricultural policy is actively working to alleviate the adverse impacts of soil salinity. As part of this initiative, a field trial spanning two consecutive seasons (2019/20-2020/21) was conducted under saline conditions. The primary objective was to evaluate the influence of various compost sources, including vermicompost at a rate of 0.5 ton·fed-1 and plant residues compost at a rate of 5.0 ton·fed-1, as main plots. Subplots were established by applying agricultural gypsum, both in the presence and absence of gypsum requirements. Additionally, sub-subplots were created by externally applying cobalt at a rate of 10.0 mg·L-1, with one sub-subplot receiving foliar cobalt application and the other not. The trial sought to assess the growth performance, chemical composition, enzymatic antioxidants, yield, and quality of cabbage plants (Brassica oleracea var. capitata L.) cultivated in saline soil. According to the findings, cabbage plants exhibited the most favorable response in terms of plant height, chlorophyll content, carotene levels, leaf area, nitrogen (N), phosphorus (P), potassium (K), head yield, vitamin C, and total dissolved solids (TDS) when treated with vermicompost, followed by plant compost. Conversely, plants grown without compost exhibited the least improvement in performance. Cabbage treated with agricultural gypsum requirements showed better performance than those without gypsum amendment. Moreover, plants subjected to cobalt spray demonstrated the highest growth, yield, and quality parameters compared to those without cobalt foliar application. In contrast, the control group (plants without the studied treatments) displayed the highest levels of enzymatic antioxidants, specifically catalase and peroxidase. This indicates that soil salinity stress led to an increase in catalase and peroxidase production in cabbage

关键词： Vermicompost Plant Compost Gypsum Requirements Cobalt Soil Health and Crop Sustainability

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