Unsupervised discovery of solid-state lithium ion conductors

Partial funding for Open Access provided by the UMD Libraries' Open Access Publishing Fund.Although machine learning has gained great interest in the discovery of functional materials, the advancement of reliable models is impeded by the scarcity of available materials property data. Here we propose and demonstrate a distinctive approach for materials discovery using unsupervised learning, which does not require labeled data and thus alleviates the data scarcity challenge. Using solid-state Li-ion conductors as a model problem, unsupervised materials discovery utilizes a limited quantity of conductivity data to prioritize a candidate list from a wide range of Li-containing materials for further accurate screening. Our unsupervised learning scheme discovers 16 new fast Li-conductors with conductivities of 10−4–10−1 S cm−1 predicted in ab initio molecular dynamics simulations. These compounds have structures and chemistries distinct to known systems, demonstrating the capability of unsupervised learning for discovering materials over a wide materials space with limited property data

The whole blood transcriptional regulation landscape in 465 COVID-19 infected samples from Japan COVID-19 Task Force

「コロナ制圧タスクフォース」COVID-19患者由来の血液細胞における遺伝子発現の網羅的解析 --重症度に応じた遺伝子発現の変化には、ヒトゲノム配列の個人差が影響する--. 京都大学プレスリリース. 2022-08-23.Coronavirus disease 2019 (COVID-19) is a recently-emerged infectious disease that has caused millions of deaths, where comprehensive understanding of disease mechanisms is still unestablished. In particular, studies of gene expression dynamics and regulation landscape in COVID-19 infected individuals are limited. Here, we report on a thorough analysis of whole blood RNA-seq data from 465 genotyped samples from the Japan COVID-19 Task Force, including 359 severe and 106 non-severe COVID-19 cases. We discover 1169 putative causal expression quantitative trait loci (eQTLs) including 34 possible colocalizations with biobank fine-mapping results of hematopoietic traits in a Japanese population, 1549 putative causal splice QTLs (sQTLs; e.g. two independent sQTLs at TOR1AIP1), as well as biologically interpretable trans-eQTL examples (e.g., REST and STING1), all fine-mapped at single variant resolution. We perform differential gene expression analysis to elucidate 198 genes with increased expression in severe COVID-19 cases and enriched for innate immune-related functions. Finally, we evaluate the limited but non-zero effect of COVID-19 phenotype on eQTL discovery, and highlight the presence of COVID-19 severity-interaction eQTLs (ieQTLs; e.g., CLEC4C and MYBL2). Our study provides a comprehensive catalog of whole blood regulatory variants in Japanese, as well as a reference for transcriptional landscapes in response to COVID-19 infection

DOCK2 is involved in the host genetics and biology of severe COVID-19

「コロナ制圧タスクフォース」COVID-19疾患感受性遺伝子DOCK2の重症化機序を解明 --アジア最大のバイオレポジトリーでCOVID-19の治療標的を発見--. 京都大学プレスリリース. 2022-08-10.Identifying the host genetic factors underlying severe COVID-19 is an emerging challenge. Here we conducted a genome-wide association study (GWAS) involving 2, 393 cases of COVID-19 in a cohort of Japanese individuals collected during the initial waves of the pandemic, with 3, 289 unaffected controls. We identified a variant on chromosome 5 at 5q35 (rs60200309-A), close to the dedicator of cytokinesis 2 gene (DOCK2), which was associated with severe COVID-19 in patients less than 65 years of age. This risk allele was prevalent in East Asian individuals but rare in Europeans, highlighting the value of genome-wide association studies in non-European populations. RNA-sequencing analysis of 473 bulk peripheral blood samples identified decreased expression of DOCK2 associated with the risk allele in these younger patients. DOCK2 expression was suppressed in patients with severe cases of COVID-19. Single-cell RNA-sequencing analysis (n = 61 individuals) identified cell-type-specific downregulation of DOCK2 and a COVID-19-specific decreasing effect of the risk allele on DOCK2 expression in non-classical monocytes. Immunohistochemistry of lung specimens from patients with severe COVID-19 pneumonia showed suppressed DOCK2 expression. Moreover, inhibition of DOCK2 function with CPYPP increased the severity of pneumonia in a Syrian hamster model of SARS-CoV-2 infection, characterized by weight loss, lung oedema, enhanced viral loads, impaired macrophage recruitment and dysregulated type I interferon responses. We conclude that DOCK2 has an important role in the host immune response to SARS-CoV-2 infection and the development of severe COVID-19, and could be further explored as a potential biomarker and/or therapeutic target

Magnesium borohydride: A new hydrogen storage material

Magnesium borohydride (Mg(BH₄)₂) is a promising material for hydrogen storage because of its high gravimetric storage density (15.0 mass%). We intended to synthesize Mg(BH₄)₂ by decomposition reaction of LiBH₄ with MgCl₂ by heat treatment without using a solvent, where the product consists of LiCl and a compound of magnesium, boron and hydrogen. Hydrogen desorption temperature of the product is approximately 100 K lower than that of LiBH₄ and the decomposition consists of a two-step reaction. The products of the 1st and 2nd decomposition reactions are MgH₂ and Mg, respectively. This result indicates the following two-step reaction (1st reaction: Mg(BH₄)₂→MgH₂+2B+3H₂, 2nd reaction: MgH₂→Mg+H₂). The first decomposition peak is dominant and is around 563 K. The 2nd decomposition occurs at the temperature greater than 590 K

TiCrVMo alloys with high dissociation pressure for high-pressure MH tank

High-pressure metal hydride (MH) tank is a possible hydrogen storage system for fuel cell vehicles. The merit of the high-pressure MH tank system is improved by the use of a metal hydride with high dissociation pressure. In this study, TiCrV and TiCrVMo alloys with BCC structure has been developed for the high-pressure MH tank system. The developed TiCrVMo alloy shows 2.4 mass% of effective hydrogen capacity between 0.1 MPa and 33 MPa at 298 K, which has a dissociation pressure of 2.3 MPa at 298 K. By investigating the dissociation pressures of the synthesized metal hydrides, it is found that Mo has a special effect to increase dissociation pressure of the metal hydrides. This effect is probably attributed to the large bulk modulus of Mo compared to other elements

Hydrogen storage properties of Mg[BH₄]₂

Among the large variety of possible complex hydrides only few exhibit a large gravimetric hydrogen density and stability around 40 kJ mol⁻¹H₂. Mg[BH₄]₂ is based on theoretical approaches a complex hydride with an equilibrium hydrogen pressure of approximately 1 bar at room temperature and a hydrogen content of 14.9 mass%. The reaction of Li[BH₄] with MgCl₂ at elevated temperatures was investigated as a possible route to synthesize Mg[BH₄]₂. Li[BH₄] reacts with MgCl₂ at a temperature >523 K at a pressure of 10 MPa of hydrogen, where the product contains LiCl and Mg[BH₄]₂. The desorption pc-isotherm of the product obtained at 623 K shows two flat plateaus, which indicates that the decomposition of the product consists of a two-step reaction. The products of the first and the second decomposition reaction were analyzed by means of X-ray diffraction and found to be MgH₂ and Mg, respectively. The enthalpy for the first decomposition reaction was determined to be ΔH = −39.3 kJ mol⁻¹H₂ by the Van’t Hoff plot of the equilibrium measurements between 563 K and 623 K, which is significantly lower than that for pure Li[BH₄] (ΔH = −74.9 kJ mol⁻¹H₂). However, only the second reaction step (MgH₂ → Mg) is reversible at the condition up to 623 K at 10 MPa of hydrogen