High-Quality Local Pseudopotentials for Metals

A major obstacle hindering the application of orbital-free density functional theory (OF-DFT) to all metals is the lack of accurate local pseudopotentials (LPSs), especially for transition metals. In this work, we developed high-quality LPSs for all simple and transition metals by fitting the atomic eigenvalues and orbital norms beyond the cutoff radii. Due to the lack of nonlocality in LPSs, it is very challenging to simultaneously fit the semicore and outermost valence orbitals of transition metals. We overcame this issue by excluding the semicore orbitals from the LPS optimizations. This allows us to achieve excellent fittings of the outermost valence orbitals, which are responsible for chemical bonding. The norm-conserving condition is then satisfied, leading to high-quality LPSs. To construct LPSs for magnetic systems, we introduce an additional metric: the atomic spin-polarization energy. By including this metric in the fitting, the LPSs reasonably reproduced many properties of magnetic metals and alloys. The high-quality LPSs developed in this work bring us one step closer to large-scale, reliable OF-DFT simulations of all metals and their alloys

Enhanced Proton Transport of β″-Al₂O₃ Modified by LiAlO₂ as a High-Performance Electrolyte for a Low-Temperature Solid Oxide Fuel Cell and an Electrolyzer

β″-Al2O3 has been proven as a fast ionic conductor in solid batteries due to its unique structure. In this work, β″-Al2O3 was further modified by LiAlO2 and employed as the electrolyte material for low-temperature solid oxide fuel cells and electrolyzers, i.e., proton-conducting ceramic fuel cells and electrolysis cells, named as PCFC and PCEC, respectively. At 550 °C, thanks to this superior electrolyte with a remarkable conductivity of 0.161 S·cm–1, the PCFC reached a high power density up to 1029 mW·cm–2, and the PCEC demonstrated a significant current density of 1.49 A·cm–2 at a low operation voltage of 2.0 V. It has been found that the introduction of the LiAlO2 phase into β″-Al2O3 reduces the total impedance, while it increases the oxygen vacancy concentration and thus promotes the proton transport process with the reduced activation energy. This work provides a new approach for exploring two-dimensional materials with high-ionic conductivity that can be applied for solid oxide fuel cells and water electrolyzers and more wider power-to-X devices such as electrosynthesis for green ammonia production

Utilization of wheat spike culture to assess Fusarium head blight disease progression and mycotoxin accumulation

Fusarium head blight (FHB) caused by Fusarium graminearum Schwabe is a major disease of wheat (Triticum aestivum L.). FHB preferentially infects immature spikes and mycotoxins accumulate in developing grains, reducing yield and nutritional quality. The mycotoxins are type B trichothecene group of compounds including deoxynivalenol (DON), 3-acetyldeoxynivalenol (3-ADON), 15-acetyldeoxynivalenol (15-ADON), and nivalenol (NIV) that also act as virulence factors during FHB infection and disease progression. An enzyme UDP-glucosyl transferase (EC 2.4.1.x) glycosylates DON to deoxynivalenol-3-glucoside (D3G), thus rendering it ineffective as a virulence factor. The present study analysed the association of DON, 3A-DON, and D3G with FHB severity using in vitro spike culture for FHB screening. The mycotoxins in FHB-resistant and -susceptible spikes were extracted using a single step extraction method, and their concentration was determined using an LC-MS/MS method that differentiated all the five mycotoxins. Pairwise comparisons of FHB-resistant and -susceptible spike culture derived variants (SCDV) using Tukey’s method showed significant (P ≤ 0.001) variation for disease severity and accumulation of DON, 3-ADON, and D3G at seven and nine days after fungal inoculation. FHB severity showed a significant positive correlation to the accumulation of DON, 3-ADON, and D3G, but an inverse correlation to the ratio between D3G and DON.</p

Additional file 7: of Re-analysis of the coral Acropora digitifera transcriptome reveals a complex lncRNAs-mRNAs interaction network implicated in Symbiodinium infection

Figure S3. Heatmap of whole transcriptome expression profiles. The heatmap was visualized using R package gplots, all expression values were normalized using Z-score using R package DESeq2 and clustered based on “average” of hierarchical cluster analysis with R. (PDF 2619 kb

Additional file 12: of Re-analysis of the coral Acropora digitifera transcriptome reveals a complex lncRNAs-mRNAs interaction network implicated in Symbiodinium infection

File S2. GO and KEGG pathway analysis of target mRNAs for the lncRNAs involved in 23,784 mRNA-lncRNA interaction network achieved on David website. (XLSX 84 kb

Additional file 6: of Re-analysis of the coral Acropora digitifera transcriptome reveals a complex lncRNAs-mRNAs interaction network implicated in Symbiodinium infection

Figure S2. Coverage distribution of 59,904 assembled transcripts evaluated based on all the clean reads. A) Coverage histogram of clean reads mapped into the assembled transcripts. B) Transcript fraction coverage of clean reads mapped into the assembled transcripts. (PDF 491 kb

Additional file 9: of Re-analysis of the coral Acropora digitifera transcriptome reveals a complex lncRNAs-mRNAs interaction network implicated in Symbiodinium infection

Figure S5. Principle Component Analysis of expression value of all assembled traniscripts from A. digitifera transcriptome. (PDF 152 kb

Additional file 3: of Re-analysis of the coral Acropora digitifera transcriptome reveals a complex lncRNAs-mRNAs interaction network implicated in Symbiodinium infection

Table S3. Basic statistics of assembly results of transcriptome in A. digitifera. (DOCX 12 kb

Additional file 4: of Re-analysis of the coral Acropora digitifera transcriptome reveals a complex lncRNAs-mRNAs interaction network implicated in Symbiodinium infection

Figure S1. Length distribution of all assembled traniscripts from A. digitifera transcriptome. (PDF 150 kb