AI Article Synopsis
- The study investigates how liquid and glassy Germanium dioxide (GeO2) behaves under high pressure using molecular dynamics simulations.
- The simulations accurately reproduce recent experimental structural data, showing a smooth transition from a tetrahedral to an octahedral network structure with the presence of pentacoordinated germanium ions.
- Additionally, the research highlights that high-pressure liquid germania exhibits unusual diffusivity, similar to silica and water, emphasizing the role of pentacoordinated germanium in this behavior.
Article Abstract
In this work we study the high-pressure behaviour of liquid and glassy GeO(2) by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parametrized using first-principles calculations. Our simulations reproduce the most recent experimental structural data very well. The character of the pressure-induced structural transition in the glassy system has been a matter of controversy. We show that our simulations and the experimental data are consistent with a smooth transition from a tetrahedral to an octahedral network with a significant number of pentacoordinated germanium ions appearing over an extended pressure range. Finally, the study of high-pressure, liquid germania confirms that this material presents an anomalous behaviour of the diffusivity as observed in analogous systems such as silica and water. The importance of pentacoordinated germanium ions for such behaviour is stressed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1088/0953-8984/22/15/152102 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Sex-Based Differences in the In Vitro Digestibility of MCT Emulsions Stabilized by Various Emulsifiers.
Foods
January 2025
Laboratory of Chemistry of Foods and Bioactives, Department of Biotechnology and Food Engineering, Technion-Israel Institute of Technology, Haifa 320001, Israel.
Consumer sex influences phenotypic differences in digestive functions that may underlie variations in food disintegration. This study used an in vitro digestion model to test the hypothesis that emulsions follow distinct digestive pathways in men and women. Model emulsions were prepared using medium-chain triglycerides stabilized by beta-lactoglobulin, alpha-lactalbumin, or lactoferrin, and by three non-protein emulsifiers: Tween 80, lecithin, and sucrose esters.
View Article and Find Full Text PDFSystematic Characterization of the Chemical Constituents of in Vitro and in Vivo of Astragali Radix-Salvia miltiorrhiza Herb Pair by Ultra-High-Performance-Liquid Chromatography-Orbitrap Mass Spectrometry.
Rapid Commun Mass Spectrom
April 2025
School of Chinese Materia Medica, Tianjin University of Traditional Chinese Medicine, Tianjin, China.
Rationale: Astragali radix-Salvia miltiorrhiza (AR-SM) is an herb pair with good therapeutic effects and is widely used. In this study, the in vitro and in vivo components of AR-SM were quickly classified and identified based on UHPLC-orbital mass spectrometry. This provided a basis for clarifying the bioactive substances after compatibility of AR and SM.
View Article and Find Full Text PDFOscillatory mechanoluminescence of Mn-doped SrZnOS in dynamic response to rapid compression.
Nat Commun
January 2025
Center for High Pressure Science and Technology Advanced Research, Beijing, 100093, China.
Photon emission may be continuously produced from mechanical work through self-recoverable mechanoluminescence (ML). Significant progress has been made in high-performance ML materials in the past decades, but the rate-dependent ML kinetics remains poorly understood. Here, we have conducted systematic studies on the self-recoverable ML of Mn-doped SrZnOS (SrZnOS: Mn) under rapid compression up to ~10 GPa.
View Article and Find Full Text PDFSerially coupled columns enhance rapid separation and predictive interaction understanding of 93 fentanyl analogs.
Anal Chim Acta
January 2025
College of Pharmacy, Chung-Ang University, 84 Heukseok-ro, Dongjak-gu, Seoul, 06974, Republic of Korea. Electronic address:
Background: The simplicity of synthesis methods has facilitated the illegal manufacture of various fentanyl analogs, leading to numerous fatal overdoses worldwide, particularly in North America. Fentanyl analogs with similar structures are difficult to distinguish due to their fragmentation patterns, making separation using chromatography essential. Additionally, because fentanyl analogs are lethal even in trace amounts, they are easily smuggled, and commonly used fentanyl test strips often fail to detect them due to their low sensitivity.
View Article and Find Full Text PDFStructure identification of myricetin-phenylacetaldehyde adducts and their potential biological activities.
Food Res Int
January 2025
School of Food Science and Engineering, Ministry of Education Engineering Research Center of Starch and Protein Processing, Guangdong Province Key Laboratory for Green Processing of Natural Products and Product Safety, South China University of Technology, Guangzhou 510640, China; Modern Industrial Technology Research Institute, South China University of Technology, Zhongshan 528437, China. Electronic address:
Our previous research discovered that myricetin could effectively inhibit the formation of heterocyclic aromatic amines (HAAs) in cantonese baked foods by trapping phenylacetaldehyde to form adducts. However, the structure and biological activity of these adducts were still unknown. In this study, we identified two myricetin-phenylacetaldehyde adducts from cantonese mooncakes, BYQ-2 and BYQ-3, using pre-HPLC.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!