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The hydrogen absorption behavior of C15 Laves phase compounds ZrV2 has been systematically investigated by the first-principles calculations. In the C15 Laves phase, hydrogen atoms can occupy three possible tetrahedral interstitial positions—2A2B, 1A3B, and 4B—in which the 2A2B site, being the largest interstitial space among the three possible positions, is the most favorable interstitial site. In addition, 2A2B and 1A3B sites can form some ordered clathrate-type structures to provide diffusion paths for hydrogen atoms to move inside the ZrV2 compounds. According to the calculated barrier energies of H atoms in different diffusion paths in ZrV2, it is found that hydrogen atoms prefer intra-ring diffusion to inter-ring diffusion, although inter-ring diffusion provides a non-negligible contribution to the overall H diffusion process. However, the existence of 1A3B sites can facilitate the diffusion of hydrogen atoms in adjacent six-membered rings. Finally, the absorption energies and electronic structures of ZrV2Hx (x = 0.5, 1, 2, 3, 4, 6, 7, and 12) were computed, and the results show that the hydrogen content reaches its maximum on the condition of 6 < x < 7. Moreover, hydrogen atoms make a stronger covalent bond with V atoms than with Zr atoms. [ABSTRACT FROM AUTHOR]

The hydrogen absorption behavior of C15 Laves phase compounds ZrV2 has been systematically investigated by the first-principles calculations. In the C15 Laves phase, hydrogen atoms can occupy three possible tetrahedral interstitial positions—2A2B, 1A3B, and 4B—in which the 2A2B site, being the largest interstitial space among the three possible positions, is the most favorable interstitial site. In addition, 2A2B and 1A3B sites can form some ordered clathrate-type structures to provide diffusion paths for hydrogen atoms to move inside the ZrV2 compounds. According to the calculated barrier energies of H atoms in different diffusion paths in ZrV2, it is found that hydrogen atoms prefer intra-ring diffusion to inter-ring diffusion, although inter-ring diffusion provides a non-negligible contribution to the overall H diffusion process. However, the existence of 1A3B sites can facilitate the diffusion of hydrogen atoms in adjacent six-membered rings. Finally, the absorption energies and electronic structures of ZrV2Hx (x = 0.5, 1, 2, 3, 4, 6, 7, and 12) were computed, and the results show that the hydrogen content reaches its maximum on the condition of 6 < x < 7. Moreover, hydrogen atoms make a stronger covalent bond with V atoms than with Zr atoms. [ABSTRACT FROM AUTHOR]

Purpose: In this study, our primary aim is to analyze the genetic expression feature and analyze specific Traditional Chinese medicine (TCM) constitution distribution in non-alcoholic fatty liver disease (NAFLD) and reveal the metabolic characteristic of NAFLD., Materials and Methods: For revealing genetic features, we obtained the gene expression data from the Gene Expression Omnibus (GEO) database of the National Center for Biotechnology Information (NCBI). The genetic data on NAFLD were analyzed by identifying differentially expressed genes (DEGs), associated pathways, co-expressed genetic networks, and gene set enrichment function. Concurrently, we assessed specific constitution distributions among local NAFLD patients through established TCM constitution models and determined the independent variable, including specific constitution to the NAFLD via the regression analyses., Results: The analyses on GEO datasets showed that simple steatosis in NAFLD is strongly associated with HOMA-insulin resistance (HOMA-IR). Analyses of GEO datasets revealed significantly altered genetic expression profiles between NAFLD and normal populations. For TCM constitution analyses, we demonstrated a decline in yin-yang harmony (YYH) and yang-asthenia (YAAC) constitution, whereas there was an increase in qi-stagnation (QSC) and phlegm-dampness (PDC) in NAFLD. The binary logistic regression analysis indicated that besides other metabolic parameters, YYH, qi asthenia (QAC), YYAC, and yin-asthenia (YAC) were the independent variables of NAFLD, while YAC was the independent variables of T2D. The multilinear regression analyses suggested that NAFLD, DM, BMI, waist, TC, TG, hypertension, ALT, AST, and YAC were the significant determinators of the FPG., Conclusion: This study presents a relatively comprehensive metabolic profile in steatosis of NAFLD, revealed by significant genetic expression feature alterations and different TCM constitution distribution in NAFLD. Through this method, the study intends to associate the genetic feature with the phenotype of TCM constitution. The results could be applied to assist integrative medicine research in exploring the appropriate personalized approaches for NAFLD., Competing Interests: The authors declare that they have no competing interest in this work., (© 2023 Qiao et al.)