Article
Geochemistry & Geophysics
Maximilian Hansen, Tobias Kluge, Denis Scholz
Summary: This study presents clumped isotope delta(47) data of cave analogous experiments. The evolution of A47 values of dissolved inorganic carbon (DIC) and precipitated CaCO3 along the flow path is investigated. The results highlight the significant impact of disequilibrium isotope effects on clumped isotope temperatures derived from speleothems, but the accuracy of kinetic fractionation factors remains to be confirmed.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2022)
Article
Chemistry, Inorganic & Nuclear
Gerardo Hernandez-Juarez, Alejandro Vasquez-Espinal, Fernando Murillo, Alan Quintal, Filiberto Ortiz-Chi, Ximena Zarate, Jorge Barroso, Gabriel Merino
Summary: The notion that a regular icosahedron is unattainable in neutral B12H12 has been believed for almost 70 years. However, the exploration of the potential energy surface of B12H12 reveals that the global minimum is a closed-shell form that preserves the deltahedral boron skeleton.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Zheyi Zou, Nan Ma, Aiping Wang, Yunbing Ran, Tao Song, Bing He, Anjiang Ye, Penghui Mi, Liwen Zhang, Hang Zhou, Yao Jiao, Jinping Liu, Da Wang, Yajie Li, Maxim Avdeev, Siqi Shi
Summary: This study presents a cross-verified investigation of Na+ diffusion pathways in monoclinic NASICON and proposes strategies to improve its conductivity. The research not only reveals the characteristics of ion transport behavior but also provides important guidance for optimizing solid electrolytes.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Geosciences, Multidisciplinary
James W. E. Drewitt, Geoffrey D. Bromiley
Summary: Ab initio molecular dynamics simulations were used to investigate the nature of boron incorporation in a haplobasalt melt at pressures up to 8 GPa. The results showed that the proportion of tetrahedral BO4 increased with pressure, while low B-concentration liquid simulations indicated that boron did not play a significant role as a network-forming cation. The study suggested that pressure could affect the extent of boron isotope fractionation in silicate melt.
FRONTIERS IN EARTH SCIENCE
(2022)
Article
Multidisciplinary Sciences
Shreyas J. Honrao, Xin Yang, Balachandran Radhakrishnan, Shigemasa Kuwata, Hideyuki Komatsu, Atsushi Ohma, Maarten Sierhuis, John W. Lawson
Summary: This study presents an informatics approach using high-throughput screening and machine learning to explore the Li compound space for solid electrolytes and anode coatings, identifying promising candidates and predicting their performance using machine learning models. The approach shows potential for rapid discovery and design of novel battery materials.
SCIENTIFIC REPORTS
(2021)
Article
Geochemistry & Geophysics
Chengfan Yang, Shouye Yang, Nathalie Vigier
Summary: This study conducted sequential leaching to investigate lithium (Li) geochemistry in suspended particulate matter (SPM) samples from the Changjiang Estuary. The results showed that Fe-Mn oxyhydroxide is the dominant reservoir of non-silicate Li, accounting for about 5% of the total Li in SPM samples. The exchangeable fraction only contributes around 0.3% of Li with δ7Li values ranging from 14.2‰ to 22.4‰. The addition of seawater leads to the replacement of physically-adsorbed Li by dissolved Na, and isotopic fractionation occurs in chemically-adsorbed Li with a factor of 0.9883. Oxyhydroxides in the Changjiang Estuary exhibit rapid response to environmental variations with isotope fractionation factors of 0.981 for authigenic Fe-oxyhydroxide and 0.9735 for Mn-oxyhydroxide. The incorporation of Li into non-silicate phases does not significantly alter the estuarine dissolved Li concentration, but it can affect the δ7Li values of river water. Further research should focus on investigating Li isotopic behaviors of non-silicate phases and their applications in environmental reconstruction.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2023)
Article
Geochemistry & Geophysics
A. Fueger, M. Kuessner, C. Rollion-Bard, A. Leis, T. Magna, M. Dietzel, V. Mavromatis
Summary: The lithium isotope compositions of synthetic calcite and fluid were determined, demonstrating the significance of calcite growth rate and pH in lithium isotope fractionation.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2022)
Article
Geochemistry & Geophysics
Julia Neukampf, Ben S. Ellis, Tomas Magna, Oscar Laurent, Yves Marrocchi
Summary: Evaluating the Li budget in volcanic deposits is crucial for understanding magmatic processes and Li deposit formation. Li concentrations in melt inclusions and re-entrants show little variation with tectonic setting but increase upon re-homogenization. The Li contents in mineral phases decrease in the order of biotite, plagioclase, clinopyroxene, and sanidine.
Article
Geochemistry & Geophysics
Sune G. Nielsen, Yunchao Shu, Bernard J. Wood, Jerzy Blusztajn, Maureen Auro, C. Ashley Norris, Gerhard Woerner
Summary: Thallium (Tl) isotope ratios can be used to trace crustal recycling processes in arc lavas and ocean island basalts. Experimental data suggest that Thallium loss during degassing follows Rayleigh kinetic isotope fractionation, with TlCl as the primary degassed species. The study indicates that degassing plays a significant role in controlling the observed Tl isotope compositions in volcanic rocks.
GEOCHEMISTRY GEOPHYSICS GEOSYSTEMS
(2021)
Article
Chemistry, Inorganic & Nuclear
Isaac F. Leach, Diego Sorbelli, Leonardo Belpassi, Paola Belanzoni, Remco W. A. Havenith, Johannes E. M. N. Klein
Summary: Nucleophilic formal gold(-i) and gold(i) complexes were investigated using density functional theory calculations and multiconfigurational calculations. The study found that gold(0) centers form electron-sharing bonds with Al- and B-based ligands, highlighting the discrepancy between electronic structures and the concept of oxidation states.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Jing Xie, Jianchuan Wang, Fangfang Zeng, Bo Han, Fangyu Guo, Lianchang Qiu, Yong Du
Summary: The high temperature oxidation behavior of Ti0.86Si0.14N and Al0.66Cr0.34N coatings was studied using ab initio molecular dynamics (AIMD) and experimental methods. The morphology of oxide layers on the surface was revealed by the average displacement height of metal atoms bonded to O. The oxidation resistance of the coatings was predicted using the AIMD method and verified through experimental results.
APPLIED SURFACE SCIENCE
(2023)
Article
Geosciences, Multidisciplinary
Markus C. Leuenberger, Shyam Ranjan
Summary: Since 1971, water isotope measurements have been conducted at various locations in Switzerland by the Climate and Environmental Physics Division at the University of Bern. The study investigates the effects of meteorological parameters such as temperature, turbulence factor, and humidity on the water isotopes through the analysis of isotope ratios.
FRONTIERS IN EARTH SCIENCE
(2021)
Article
Chemistry, Physical
Adam Rettig, Martin Head-Gordon, Srinivas Doddipatla, Zhenghai Yang, Ralf Kaiser
Summary: The gas-phase preparation of ethynylsilylene through single-collision conditions has been studied, showing a barrierless reaction pathway and the formation of a distinct intermediate. The system of dicarbon-silane serves as a benchmark to explore the consequence of a single collision, leading to the formation of a nonclassical silacarbene.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Sarah M. Aarons, Nicolas Dauphas, Marc Blanchard, Hao Zeng, Nicole Xike Nie, Aleisha C. Johnson, Nicolas D. Greber, Timo Hopp
Summary: Magmatic differentiation processes affect the relationship between delta Ti-49 and SiO2, with the coordination number of Ti playing a crucial role in isotopic fractionation. The fractionation factors between minerals and melts provide insights into the Ti isotope trends in tholeiitic and calc-alkaline rocks. Further research is needed to fully understand the drivers behind Ti isotopic fractionation in igneous rocks.
ACS EARTH AND SPACE CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Zhongyu Wan, Wenjun Xu, Tianyi Yang, Ruiqin Zhang
Summary: In this study, crystal structure search algorithms were used to explore the possibility of forming unique electrides in the As-Li system. It was found that under appropriate pressure, AsLi7 can exhibit superionic and plastic states, showing higher superconductivity and unusual physical phenomena compared to classical electrides. These findings contribute to the expansion of the research field on electrides.
Article
Spectroscopy
Christoph J. Sahle, Johannes Niskanen, Keith Gilmore, Sandro Jahn
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
(2018)
Article
Chemistry, Physical
Johannes Stefanski, Christian Schmidt, Sandro Jahn
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Geochemistry & Geophysics
Mainak Mookherjee, Wendy R. Panero, Bernd Wunder, Sandro Jahn
AMERICAN MINERALOGIST
(2019)
Article
Geochemistry & Geophysics
F. P. Leitzke, R. O. C. Fonseca, J. Goettlicher, R. Steininger, S. Jahn, C. Prescher, M. Lagos
CONTRIBUTIONS TO MINERALOGY AND PETROLOGY
(2018)
Article
Physics, Multidisciplinary
Ilias Efthimiopoulos, Marisa Germer, Sandro Jahn, Martin Harms, Hans Josef Reichmann, Sergio Speziale, Ulrich Schade, Melanie Sieber, Monika Koch-Mueller
HIGH PRESSURE RESEARCH
(2019)
Article
Mechanics
James W. E. Drewitt, Sandro Jahn, Louis Hennet
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2019)
Article
Chemistry, Multidisciplinary
Hao Liu, Wenlin Chen, Ruikun Pan, Zhitao Shan, Ang Qiao, James W. E. Drewitt, Louis Hennet, Sandro Jahn, David P. Langstaff, Gregory A. Chass, Haizheng Tao, Yuanzheng Yue, G. Neville Greaves
Article
Geochemistry & Geophysics
Naira S. Martirosyan, Ilias Efthimiopoulos, Lea Pennacchioni, Richard Wirth, Sandro Jahn, Monika Koch-Mueller
Summary: The study focuses on the effect of cationic substitution on pressure-induced phase transitions in calcium carbonate, with findings showing significant differences in structure and vibrational behavior compared to pure CaCO3. The results indicate that cationic composition plays a crucial role in the phase behavior of carbonates at high pressures and should be considered in modeling deep carbon cycle and mantle processes involving carbonates.
AMERICAN MINERALOGIST
(2021)
Article
Physics, Condensed Matter
Irina Pozdnyakova, Oleksandr Roik, James W. E. Drewitt, Aleksei Bytchkov, Florian Kargl, Sandro Jahn, Severine Brassamin, Louis Hennet
Summary: The short-range order in liquid Si, Ge, and binary Si-x-Ge1-x alloys was studied by x-ray diffraction and reverse Monte Carlo simulations, showing that the high-density liquid structure is retained in the supercooled liquids while also exhibiting characteristics resembling the diamond structure.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Materials Science, Ceramics
Mengli Sun, Sandro Jahn, Haibo Peng, Xiaoyang Zhang, Tieshan Wang, Piotr M. Kowalski
Summary: By combining atomistic modeling and experimental techniques, the study investigates the structural and elastic parameters of sodium borosilicate glasses, including changes induced by irradiation. The results show a linear relationship between Young's modulus and material density, as well as matching boron speciation with elemental glass composition-based models. The simulations of irradiation reveal changes in B-[4] content and provide insights into the atomic-scale structural evolution of irradiated borosilicate glasses.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Geography, Physical
Niklas Wehmann, Christoph Lenting, Sandro Jahn
Summary: Calcium sulfates, such as gypsum, play important roles in industrial processes and the global sulfur cycle. Understanding the formation and transformation processes of calcium sulfate minerals, especially the reaction from gypsum to anhydrite, is still limited. Recent research suggests the significance of solution flow in facilitating anhydrite precipitation, but it is not the sole catalyst.
GLOBAL AND PLANETARY CHANGE
(2023)
Article
Multidisciplinary Sciences
James W. E. Drewitt, Adrian C. Barnes, Sandro Jahn, Richard A. Brooker, Louis Hennet, Daniel R. Neuville, Henry E. Fischer
Summary: The structure of aerodynamically levitated liquid FeAl2O4 was studied using neutron diffraction and molecular dynamics simulations, and it was found to be an ionic liquid without any preference for specific structural motifs.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Chemistry, Physical
Christoph J. Sahle, Emmanuelle de Clermont Gallerande, Johannes Niskanen, Alessandro Longo, Mirko Elbers, Martin A. Schroer, Christian Sternemann, Sandro Jahn
Summary: This study investigates the hydration of ions in aqueous solutions using a combined experimental and theoretical approach. By analyzing the oxygen K-edge X-ray excitation spectra, the researchers were able to identify and characterize the hydration shells of Na+ and Cl- ions. The strongest spectral changes were found to originate from the first hydration shells of both ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Mirko Elbers, Christian Schmidt, Christian Sternemann, Christoph J. Sahle, Sandro Jahn, Christian Albers, Robin Sakrowski, Hlynur Gretarsson, Martin Sundermann, Metin Tolan, Max Wilke
Summary: The study investigates the influence of sodium chloride on the hydrogen-bond network in aqueous solution up to supercritical conditions using X-ray Raman scattering and ab initio molecular dynamics simulations. The results show that dissolved ions have a net destabilizing effect which decreases with rising temperature, leading to increased formation of contact ion pairs and larger polyatomic clusters at higher temperatures. This leads to increased structural similarity between salt solution and pure water at elevated temperatures and pressures, highlighting the role of ion pairing in the interpretation of the microscopic structure of water.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Geochemistry & Geophysics
Johannes Stefanski, Sandro Jahn