Article
Multidisciplinary Sciences
Tobias Dornheim, Maximilian Boehme, Dominik Kraus, Tilo Doppner, Thomas R. Preston, Zhandos A. Moldabekov, Jan Vorberger
Summary: This article presents a method to extract temperature from X-ray Thomson scattering experiments, which can be applied to arbitrarily complex materials without the need for simulations or deconvolution. The implementation of this method can greatly impact our understanding of warm dense matter and related fields.
NATURE COMMUNICATIONS
(2022)
Article
Computer Science, Artificial Intelligence
Johannes Gedeon, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros, Miguel A. L. Marques
Summary: This article presents a solution to the problems in density functional theory, namely the explicit dependency of the functionals on the particle number and the derivative discontinuity at integer particle numbers. They propose training a neural network as a universal functional that exhibits piece-wise linearity between integer particle numbers and reproduces the derivative discontinuity of the exchange-correlation energy.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Physical
Chunlei Zhang, Xia Zhu, Chenliang Peng, Chaoyi Guo
Summary: The a-zirconium phosphate demonstrates a potential for recycling rare earth ions in tailwater due to the presence of abundant surface-POH groups and a layered structure. Experimental and DFT calculation methods were used to study the adsorption behaviors and mechanism of rare earth La3+ on the material. The results show that La3+ is mainly adsorbed through ion exchange with surface-POH protons, and the presence of impurity Al3+ has a significant influence on the adsorption of La3+.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Zilong Zhao, Kaiyu Wang, Guoyuan Wu, Dengbang Jiang, Yaozhong Lan
Summary: The adsorption behavior of Sc on the surface of kaolinite (001) was studied using density functional theory. Hydrated Sc3+, ScOH2+, and ScOH2+ species had coordination numbers of eight, six, and five, respectively. The adsorption model was based on ScOH2H2O5+, which had the most stable ionic configuration in the liquid phase. Adsorption of Sc ionic species was categorized into outer layer and inner layer adsorptions based on adsorption energy and bonding mechanism. Hydrated Sc ions were mainly adsorbed on the outer layer of the kaolinite (001)Al-OH and (00-1)Si-O surfaces through hydrogen bonding, while also being adsorbed on the inner layer of the deprotonated kaolinite (001)Al-OH surface through coordination bonding.
Article
Electrochemistry
Jun Huang
Summary: This study presents a field theoretic derivation for the free energy of electrolyte solution, introducing a reference system to describe non-electrostatic interactions between charged particles. By combining classical and quantum mechanical parts, a hybrid density-potential functional for the electric double layer grand canonical potential is obtained. Numerical implementation demonstrates the model's effectiveness, particularly showing oscillating density of counterions near the metal surface when using the FMT for the reference system.
ELECTROCHIMICA ACTA
(2021)
Article
Mathematics, Applied
Soeren Behr, Benedikt R. Graswald
Summary: The dissociation limit for molecules of the type X-2 in the Kohn-Sham density functional theory setting was studied, and numerical results verified that the energy of the H-2 molecule is twice that of an H atom.
NONLINEAR ANALYSIS-THEORY METHODS & APPLICATIONS
(2022)
Article
Multidisciplinary Sciences
Rene Wittmann, Louis B. G. Cortes, Hartmut Loewen, Dirk G. A. L. Aarts
Summary: This study investigates the intrinsic structure of smectic colloidal layers in confined liquid crystal samples, revealing the interplay between entropy and imposed external topology. Various competing states, with nontrivial defect structures, are found under annular confinement conditions.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Yuqi Miao, Huashan Yan, Xianhui Qiu, Xiaowen Zhou, Dongmei Zhu, Xiaobo Li, Tingsheng Qiu
Summary: This study investigated the adsorption behavior of hydrated aluminum ions (Al3+) on kaolinite surface using density functional theory and molecular dynamics simulation. The results showed that hydrated aluminum ions preferentially form stable bidentate adsorption complexes on the kaolinite surface, and the Al-Os bond exhibits strong ionicity and bond filling characteristics.
APPLIED CLAY SCIENCE
(2022)
Article
Chemistry, Physical
An T. Ta, R. Seaton Ullberg, Simon R. Phillpot
Summary: In this study, the surface reconstruction of pyrophyllite edges in a dehydrated context was investigated using density functional theory. Three primary reconstruction mechanisms were identified and the driving force for reconstruction was found to be the reduction in overall relative bond deficiency and charge redistribution. The formation energies of dehydrated and hydrated surfaces were determined, and it was found that the presence of water terminating agents significantly reduced energetic costs. Linear regression models were explored to predict surface formation energies based on relative bond deficiency and charge, but were found to not be predictive due to the small dataset.
APPLIED CLAY SCIENCE
(2023)
Article
Chemistry, Physical
Hongping Zhang, Run Zhang, Yuxiang Ni, Meng Chen, Chenghua Sun, Faqin Dong
Summary: The role of mineral dust in the formation of atmospheric pollutions is a significant challenge. The adsorption and conversion of polluting gases on mineral dust in China are still poorly understood. This study systematically investigates the impact of calcite surface properties on the adsorption and oxidation process of SO2, using density functional theory.
APPLIED SURFACE SCIENCE
(2022)
Article
Computer Science, Software Engineering
Agung Danu Wijaya, Dedy Farhamsa, Darmawati Darwis
Summary: We present netDFT: JAVA Density Functional Theory, a Java program that solves the KSDFT equation using the pseudopotential method to obtain a solid's band structure and total energy. netDFT serves as a framework for testing XC functional prototypes in academia and can also be used as a tool for studying algorithms used to solve KSDFT equations. The calculations of total energy and band structure in netDFT are consistent with results obtained by Quantum Espresso.
Review
Chemistry, Physical
Siyuan Zhao, Yayu Zuo, Tong Liu, Shuo Zhai, Yawen Dai, Zengjia Guo, Yang Wang, Qijiao He, Lingchao Xia, Chunyi Zhi, Jinhye Bae, Keliang Wang, Meng Ni
Summary: Zinc-based batteries with hydrogel electrolytes are promising for flexible energy storage due to their high capacity, low cost, and safety features. However, research on these batteries under extreme conditions is still in the early stages, with many technical issues remaining to be addressed. Design strategies for hydrogel electrolytes suitable for use in all extreme conditions are proposed, along with a discussion on the challenges and future directions of hydrogel electrolytes for zinc-based batteries.
ADVANCED ENERGY MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Jamesa L. Stokes, Cameron J. Bodenschatz, Bryan J. Harder, Valerie L. Wiesner, Wissam A. Saidi, Douglas E. Wolfe
Summary: Mixtures of Y2Si2O7 and Gd2Si2O7 were synthesized and characterized to determine their coefficients of thermal expansion (CTE) via in situ x-ray diffraction. All solid solutions within the system showed the orthorhombic δ-RE2Si2O7 (Pna21) structure. Thermal expansion measurements correlated well with reported values and all synthesized solid solutions exhibited intermediate CTEs. Generally, as the content of Gd2Si2O7 increased, there was a slight decrease in CTE, with Gd2Si2O7 having the lowest CTEs and Y2Si2O7 the highest CTEs. The small decrease in CTE was attributed to the stronger Gd-O bonds over Y-O bonds.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Chemistry, Physical
Phil A. LeMaitre, Russell B. Thompson
Summary: In this article, a representation of polymer self-consistent field theory, equivalent to quantum density functional theory, is proposed using non-orthogonal basis sets. The molecular integrals and self-consistent equations for spherically symmetric systems using Gaussian basis functions are derived, and the binding energies and radial electron densities of neutral atoms hydrogen through krypton are calculated. A precise electron self-interaction correction is employed, and the Pauli-exclusion principle is enforced using the concept of polymer excluded-volume. The study examines the atoms hydrogen through neon without certain approximations, allowing for the observation of spontaneous shell structure.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Physics, Mathematical
Steven Crisostomo, Ryan Pederson, John Kozlowski, Bhupalee Kalita, Antonio C. Cancio, Kiril Datchev, Adam Wasserman, Suhwan Song, Kieron Burke
Summary: The article explores a range of unsolved problems in density functional theory and highlights the potential usefulness of mathematicians in solving them. It provides background information and context for different problems and explains how resolving these problems would benefit those using density functional theory for computations. Topics covered include the magnitude of kinetic energy in Hartree-Fock calculations, the shape of adiabatic connection curves, the use of constrained search with input densities, densities of states, semiclassical expansion of energies, the tightness of Lieb-Oxford bounds, and the accuracy assessment of approximate densities.
LETTERS IN MATHEMATICAL PHYSICS
(2023)
Article
Engineering, Environmental
Shuzhang Niu, Si-Wei Zhang, Donyang Li, Xin Wang, Xiaomei Chen, Run Shi, Nan Shen, Mengtian Jin, Xian Zhang, Qing Lian, Runqing Huang, Abbas Amini, Yusheng Zhao, Chun Cheng
Summary: The study presents a silver@fullerene (Ag@C60) interphase layer to guide lithium nucleation, leading to stable cyclic life and high-rate performance. The deliberate design ensures uniform lithium deposition and provides a feasible approach for practical use of lithium-metal anodes in high-energy-density batteries.
CHEMICAL ENGINEERING JOURNAL
(2022)
Review
Chemistry, Multidisciplinary
Wei Xia, Yang Zhao, Feipeng Zhao, Keegan Adair, Ruo Zhao, Shuai Li, Ruqiang Zou, Yusheng Zhao, Xueliang Sun
Summary: Solid-state batteries have attracted significant research attention in recent years due to their improved safety properties and potential for high-energy density. However, the stability of solid-state electrolytes remains a challenge. Recent progress has been made in exploring new materials, such as antiperovskites, which show promising properties in terms of ionic conductivity and electrochemical stability. The structural flexibility of antiperovskite electrolytes makes them excellent candidates for solid-state battery applications.
Article
Materials Science, Multidisciplinary
Kasey Hanson, Krishna Moorthi Sankar, Philippe F. Weck, Jacob K. Startt, Remi Dingreville, Chaitanya S. Deo, Joshua D. Sugar, Preet M. Singh
Summary: The study suggests that adding an optimum level of excess Mg to molten salt can prevent corrosion of alloys like 316 H, without forming any detectable Ni-Mg intermetallic phases on Ni-rich alloy surfaces.
Article
Geochemistry & Geophysics
Claire C. Zurkowski, Barbara Lavina, Stella Chariton, Sergey Tkachev, Vitali B. Prakapenka, Andrew J. Campbell
Summary: The phase stability of Fe2S in the Fe-S system was studied using a laser-heated diamond-anvil cell. The structure of Fe2S was determined using single-crystal X-ray diffraction techniques under high pressure and temperature conditions. This study provides the first high-pressure structural solution and refinement of Fe2S and establishes the stability of C23 Fe2S under these conditions. Previous research reported an orthorhombic Fe2S phase with a C37 structure at higher pressures and temperatures.
AMERICAN MINERALOGIST
(2022)
Article
Geochemistry & Geophysics
C. C. Zurkowski, B. Lavina, S. Chariton, V. Prakapenka, A. J. Campbell
Summary: The phase relations of Fe-FeS and the crystallization sequence of planetary cores were investigated using single crystal X-ray diffraction and laser heated diamond anvil cell. Fe2S and Fe12S7 were found to cocrystallise under high pressure and temperature conditions. These findings reveal the complex FeS phase assemblages and provide insights into the formation of iron-rich planetary cores.
GEOCHEMICAL PERSPECTIVES LETTERS
(2022)
Article
Agronomy
Miriam Fernandez-Calleja, Christophe Boutin, Emmanuelle Dyrszka, Yann Manes, Jochen C. Reif, Yusheng Zhao, Nieves Aparicio, Francisco J. Ciudad, Ana M. Casas, Ernesto Igartua
Summary: This study investigates the potential of Spanish germplasm for creating hybrids suitable for southern Europe, an untapped region for hybrid barley. A total of 140 locally adapted, advanced breeding lines from a Spanish breeding program were examined to expand the germplasm options for hybrid barley development. Through field trials and genomic predictions, lines with high general combining ability were identified for potential two-way hybrid production. The presence of brittle mutations in hybrid combinations, discovered through field trials, underscored the need for further research on heterotic patterns and proper management of brittle genes to broaden the germplasm pool for hybrid barley breeding.
Article
Nanoscience & Nanotechnology
Xingwei Zheng, Jian Cui, Chao Gu, Weichao Bao, Xuefeng Zhou, Ji-Xuan Liu, Guo-Jun Zhang, Wenqing Zhang, Yusheng Zhao, Shanmin Wang, Yongcheng Liang
Summary: This paper presents a counterintuitive strategy for designing superhard materials with superior electrical conductivity. The synthesis of a high-entropy rare-earth dodecaboride resulted in a material with high hardness and conductivity, making it highly promising for various applications.
SCRIPTA MATERIALIA
(2022)
Article
Chemistry, Multidisciplinary
Yifan Xu, Ruo Zhao, Jianjun Fang, Zibin Liang, Lei Gao, Juncao Bian, Jinlong Zhu, Yusheng Zhao
Summary: Metal-organic frameworks (MOFs) show great promise as solid fillers in developing composite polymer electrolytes (CPEs) for solid-state batteries. By providing sufficient interactions and pore confinement, MOFs can enhance the ionic conductivity and Li+ transference number of CPEs, leading to uniform Li deposition and stable interface conditions. This work verifies the practicality of MOFs in producing advanced CPEs and demonstrates their promising prospect for practical application.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Physical
Yun Li, Jinlong Zhu, Songbai Han, Baifa Zhang, Hui Tang, Bao Yuan, Pengfei Wang, Wancheng Bao, Xiaomeng Wang, Yusheng Zhao
Summary: The nucleation mechanism of CH4/CO2 hydrates in kaolinite particles with different gas concentrations was studied using molecular dynamics simulations. The results showed that the interaction between adsorbed CH4/CO2 molecules and the siloxane surface played a crucial role in hydrate nucleation, while the hydroxyl surface had a minor contribution. These findings provide molecular insight into CH4/CO2 gas separation and CO2 sequestration.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Sifan Ling, Bei Deng, Ruo Zhao, Haibin Lin, Long Kong, Ruiqin Zhang, Zhouguang Lu, Juncao Bian, Yusheng Zhao
Summary: This study investigates the influence of H on the antiperovskite Li2OHX. It is found that H affects the Li-ion transport, crystal stability, electrochemical stability, and electronic conductivity of Li2OHX. Decreasing H content enhances the reduction-resistant ability and cycling stability of Li2OHX.
ADVANCED ENERGY MATERIALS
(2023)
Article
Multidisciplinary Sciences
Fiaz Hussain, Pengcheng Yu, Jinlong Zhu, Hui Xia, Yusheng Zhao, Wei Xia
Summary: Sodium solid electrolytes are crucial for all-solid-state sodium batteries, and this article uses simulation methods to predict a series of sodium superionic conductors with remarkable ion-conducting properties and interface compatibility, providing important theoretical guidance for the research and development of all-solid-state sodium batteries.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Geochemistry & Geophysics
Benjamin Strozewski, Johannes Buchen, Wolfgang Sturhahn, Takayuki Ishii, Itaru Ohira, Stella Chariton, Barbara Lavina, Jiyong Zhao, Thomas S. Toellner, Jennifer M. Jackson
Summary: The stability of hydrous phases in high temperature and pressure suggests that they can transport significant amounts of hydrogen into Earth's deep interior. The changes in spin state of Fe3+ in (Al, Fe)-phase H result in a decrease in bulk sound velocity, which occurs over a different pressure range compared with d-(Al, Fe)OOH. The presence of (Al, Fe)-phase H in subducted oceanic crust may contribute to seismic scattering in the mid-lower mantle and reproduce seismic signatures of large provinces.
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH
(2023)
Article
Chemistry, Physical
Philippe F. F. Weck, Carlos F. F. Jove-Colon, Eunja Kim
Summary: Polymorphism and phase transitions in sodium diuranate (Na2U2O7) are investigated using density functional perturbation theory (DFPT). The thermal properties of different polymorphs of Na2U2O7 are predicted for the first time, and the energetically degenerate behavior of the alpha and beta phases is observed. Gibbs free energy calculations reveal that there is no direct solid-solid phase transition between the beta and gamma phases at high temperatures, suggesting a multi-step process involving beta-phase decomposition and recrystallization into the gamma phase. These findings are consistent with experimental observations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Jin Xiong, Qing Liu, Barbara Lavina, Michael Y. Hu, Jiyong Zhao, Esen E. Alp, Liang Deng, Shengfa Ye, Yisong Guo
Summary: This study reports on rare S=1 iron(iv)-bisimido complex and its S=0 congeners. Spectroscopic and computational studies reveal that the unique electronic structure of the S=1 complex provides advantages for facile C-H activation compared to the S=0 counterparts.
Article
Chemistry, Physical
Yachao Zeng, Chenzhao Li, Boyang Li, Jiashun Liang, Michael Zachman, David Cullen, Raphael Hermann, E. Ercan Alp, Barbara Lavina, Stavros Karakalos, Marcos Lucero, Bingzhang Zhang, Maoyu Wang, Zhenxing Feng, Guofeng Wang, Jian Xie, Deborah Myers, Jean-Pol Dodelet, Gang Wu
Summary: This study reported a method of using H2 to improve the active site density of traditional Fe-N-C catalysts while stabilizing the presence of active sites, breaking the activity-stability trade-off.