Article
Chemistry, Physical
Jinfeng Yang, Zhaoyu Yang, Xiaonan Wang, Yuxiang Chen, Yongze Xu, Bo Zou, Yuli Yan, Huarui Sun
Summary: In this study, Zintl-phase TiNiSi-type SrMgSi and CaMgGe with low intrinsic lattice thermal conductivity were investigated for thermoelectric applications. The low thermal conductivity is attributed to the strong lattice anharmonicity and optical-acoustic phonon coupling, while the high band degeneracy leads to good electrical properties. The predicted ZT values for SrMgSi and CaMgGe were 2.83 and 3.09, respectively.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Xin Jin, Rui Wang, Yanyu Zhou, Junwen Lai, Jiangxu Li, Guishang Pei, Siqi Chen, Xin Wang, Junyi Xiang, Zizong Zhu, Xuewei Lv
Summary: The study combines experimental and computational methods to analyze the properties of magnesium pyrovanadate and magnesium orthovanadate, showing them as ideal materials for photocatalysts or optoelectronic devices. The lattice dynamics are revealed through Raman spectroscopy and phonon dispersion curves, and thermodynamic properties data are obtained over a wide temperature range.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Hongling Zhou, Yanzhou Ji, Yi Wang, Keqin Feng, Baifeng Luan, Xueyou Zhang, Long-Qing Chen
Summary: Using the first-principles quasiharmonic approach, this study obtained the finite temperature thermodynamic properties of gamma-Al2O3 and compared them with other alumina phases. The results provide important references for experimentally synthesizing different alumina phases.
Article
Chemistry, Physical
Arnab Kabiraj, Santanu Mahapatra
Summary: Magnetic skyrmions, topologically protected spin textures, have potential applications in energy-efficient logic and memory devices. By inducing large Dzyaloshinskii-Moriya interaction, researchers have successfully realized skyrmions in the interface of heavy metal heterolayers. In this study, a customized high-throughput computational pipeline is used to systematically investigate the possibility of intrinsic skyrmions in non-centrosymmetric MXene structures, resulting in the discovery of 78 materials with 'unipolar' skyrmions and 13 materials with 'bipolar' skyrmions.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Crystallography
Naoki Sato, Yoshiki Takagiwa
Summary: By conducting first-principles calculations, the microscopic mechanism of thermal transport in Fe3Al2Si3 was clarified, and effective strategies to reduce lattice thermal conductivity were established. It was found that heavy-element doping on the Al site and controlling the fine microstructure are effective ways to decrease lattice thermal conductivity, providing valuable information for practical applications of this material.
Article
Chemistry, Physical
Lihong Zhang, Shunqing Wu, Jianwei Shuai, Zhufeng Hou, Zizhong Zhu
Summary: The study investigated the formation energies of an oxygen vacancy (V-O) in bulk Pnma-Li2FeSiO4 using first-principles calculations, indicating that fully ionizing the oxygen vacancy in Li2FeSiO4 is energetically favorable. The presence of V-O results in a distinct redistribution of electronic charge densities around Fe and Si ions adjacent to the O-vacancy site.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Qing Peng, Xiaoze Yuan, Shuai Zhao, Xiao-Jia Chen
Summary: The lattice thermal conductivity of Mg-3(BixSb1-x)(2) nanocomposites was investigated, and it was found to follow a classical inverse temperature-dependent relationship with Bi content. When the Bi content changes within a certain range, there is a significant decrease in the lattice thermal conductivity.
Article
Chemistry, Inorganic & Nuclear
N. Matskevich, A. N. Semerikova, V. A. Trifonov, D. Kochelakov, I. Korolkov, V. N. Shlegel, M. Yu Matskevich, O. Anyfrieva
Summary: Cesium dimolybdate (Cs2Mo2O7) single crystal was successfully grown using a low-temperature-gradient Czochralski technique. Cs2Mo2O7 is a promising material for investigating rare events, and cesium (Cs) is an important fission product for assessing severe accident consequences. The standard formation enthalpy, lattice enthalpy, and stabilization energy of Cs2Mo2O7 were determined for the first time. The results showed that Cs2Mo2O7 is thermodynamically stable at room temperature compared to the decomposition into simple oxides (Cs2O, MoO3).
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Yong Tan, Fu Guo
Summary: The first-principles calculations show that Al2Si2La has better thermodynamic stability, while Al2Si2Pr exhibits superior mechanical properties.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Qingyang Fan, Ruida Zhao, Yingbo Zhao, Yanxing Song, Sining Yun
Summary: In this study, eight BN polymorphs (2H, 4H, 5H, 6H-I, 6H-II, 7H-I, 7H-II, and 7H-III) were obtained using a random sampling strategy, and their similarities to 3C BN in stacking order were observed. The calculations showed that these polymorphs have high stability and thermal stability. Additionally, they exhibit superhard characteristics and can be considered as promising ultrawide-bandgap semiconductors.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Physics, Multidisciplinary
Yutao Jiang, Ze Yu, Yuxin Wang, Tenglong Lu, Sheng Meng, Kun Jiang, Miao Liu
Summary: This study expands the variety of CsV3Sb5-like materials and identifies 28 promising candidates. These compounds exhibit unique electronic structures and can be categorized into non-magnetic and magnetic groups.
CHINESE PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Sieun Chae, Logan Williams, Jihang Lee, John T. Heron, Emmanouil Kioupakis
Summary: Entropic stabilization is a strategy to create new oxide materials and functional properties through alloy composition. Understanding and designing these properties are challenging due to local disorder. The study investigates the influence of local configurational and structural disorder on vacancy formation and electrical properties, finding that strain and structural distortions affect vacancy formation and inhibit electrical conduction.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Bohayra Mortazavi, Mohammad Silani, Evgeny Podryabinkin, Timon Rabczuk, Xiaoying Zhuang, Alexander Shapeev
Summary: This study introduces the concept of first-principles multiscale modeling of mechanical properties and demonstrates the crucial role of machine learning interatomic potentials in achieving this goal. By investigating the mechanical/failure response, MLIPs can conveniently evaluate the mechanical properties of graphene/borophene coplanar heterostructures at room temperature.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Shenggui Ma, Xue Ye, Xia Jiang, Wanglai Cen, Wenju Jiang, Hualin Wang
Summary: A spin-polarized DFT + U method was used to study the structural, mechanical, lattice dynamical, and thermodynamic properties of alpha-, beta-, gamma- and delta-MnO2. All four kinds of MnO2 were found to be mechanically and dynamically stable, with alpha- and beta-MnO2 being ductile, and gamma-MnO2 being brittle. The phonon vibrational frequencies were analyzed in detail and compared with experimental values to resolve uncertainties in assignment.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Kwangrae Kim, Woohyun Hwang, Seung-Hyun Victor Oh, Aloysius Soon
Summary: In this study, density-functional theory and self-consistent phonon calculations were used to investigate finite-temperature phonons in niobate perovskite crystals, demonstrating the accurate descriptions of phonon softening by considering anharmonic vibrational effects. By employing Lyddane-Sachs-Teller relation and QP-corrected phonon dispersions, the static dielectric constant as a function of temperature for KNbO3 and NaNbO3 were calculated, showing good agreement with experimental data and enhancing our understanding of the complex relations between lattice vibrations and phase transitions in anharmonic oxides.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Mingchao Wang, Gang Wang, Chandrasekhar Naisa, Yubin Fu, Sai Manoj Gali, Silvia Paasch, Mao Wang, Haiko Wittkaemper, Christian Papp, Eike Brunner, Shengqiang Zhou, David Beljonne, Hans-Peter Steinrueck, Renhao Dong, Xinliang Feng
Summary: The study reports a 2D c-COF electrode material that can store protons rapidly in mild aqueous electrolyte and strong acid. The unique proton affinity mechanism of the 2D c-COF is revealed, and the outstanding rate capability is demonstrated.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Zhichun Cui, Jianzhong Li, Donghai Qiu, Wenhu Yang, Zhiying Zhang
Summary: The effect of aging time of V/Zr-based conversion bath on coating formation and corrosion resistance ability was investigated. The results showed that increasing the aging time of the solution promoted the formation of the conversion coating and improved the corrosion resistance of V/Zr-coated aluminum alloys.
Article
Green & Sustainable Science & Technology
Xuemei Zhang, Jin Wang, Qin Liu, Kewen Huang, Yan Huang, Ming'an Liao, Lei Liu, Ting Wang, Qunxian Deng, Lijin Lin
Summary: Intercropping with Solanum nigrum var. humile, Solanum diphyllum, and Solanum nigrum can promote selenium accumulation in 'Summer Black' grapevine but inhibit its growth.
ENVIRONMENTAL PROGRESS & SUSTAINABLE ENERGY
(2023)
Article
Immunology
Cheng-Bin Wang, Yu-jia Zhang, Ming-Ming Zhao, Limei Zhao
Summary: The study aimed to develop a genotype-incorporated population pharmacokinetic model for tacrolimus in adult SLE patients and investigate the factors influencing its pharmacokinetics. The study found that CYP3A5 genotype and coadministered medication were significant factors affecting tacrolimus pharmacokinetics.
INTERNATIONAL IMMUNOPHARMACOLOGY
(2023)
Article
Thermodynamics
Wendong Li, Ming Jin, Chao Liu, Wenbo Li, Yong Song, Tao Zhou, Jieqiong Jiang, Yunqing Bai
Summary: The utilization of a lithium-cooled nuclear power supply system in conjunction with the He-Xe Brayton power system has great potential for providing power for space exploration missions. This paper investigates the thermal hydraulic properties of the Vertical Cross-Flow Corrugated Plate Heat Exchanger (VC-CPHE) internal heat transfer medium using Computational Fluid Dynamics (CFD) techniques. The optimization of VC-CPHE involves a balancing act between enhancing heat transfer efficacy and minimizing flow resistance.
APPLIED THERMAL ENGINEERING
(2024)
Article
Physics, Applied
Zuxian He, Shoudong Gu, Vladimir R. Tuz, Xiaolong Wang, Volodymyr I. Fesenko
Summary: This translation presents a method for designing a flexible antenna to stably generate waves carrying orbital angular momentum, utilizing a structure composed of graphene film and polydimethylsiloxane substrate, which can be applied in flexible electronic devices and communication systems.
APPLIED PHYSICS LETTERS
(2023)
Article
Cell Biology
Zheng Gong, Yuming He, Xiao Mi, Chengcheng Li, Xiaoran Sun, Guoqiang Wang, Leo Li, Yusheng Han, Chunwei Xu, Wenxian Wang, Shangli Cai, Liang Wang, Zhongyuan Liu
Summary: The study identifies differential gene expression in the complement and coagulation cascades pathway as predictive biomarkers for the efficacy of immune checkpoint inhibitors in patients with metastatic urothelial cancer. A risk score based on these genes was constructed and found to be associated with patient response and overall survival.
Article
Chemistry, Organic
Qi Zhang, Xueting Wang, Shi-Wu Chen, Meng Tang, Qian Zhang, Yiwen Xia
Summary: In this study, a method for biocompatible ligation of isonitriles and amines to ureas in neutral aqueous medium was developed. The ligation showed benign nature of biocompatibility, broad substrate scope, and specific chemoselectivity. Direct labeling of Ac4GlcN has been achieved, which can be used for diagnosing proteins with abnormal expression in their native habitats.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Applied
Guangyang Liu, Xuan Zhang, Jian Wang, Lingyun Li, Jiayong Cao, Chen Yin, Yuan Liu, Ge Chen, Jun Lv, Xiaomin Xu, Jing Wang, Xiaodong Huang, Donghui Xu
Summary: A novel biomimetic mineralized covalent organic framework (BM-COF) was successfully prepared based on magnetic silk fibroin, and a new sulforaphane pretreatment technology was developed. The BM-COFs exhibit a multilayer structure, large specific surface area and pore volume, and superparamagnetic properties, making them an effective adsorbent for sulforaphane. The extraction efficiency of sulforaphane in cruciferous vegetables reached 92% with a recovery rate of over 73% when using the composite material for pretreatment.
Article
Chemistry, Applied
Yuqing Ren, Lai Wei, Jun Hao Yoong, Zhiyue Miao, He Li, Jinnuo Cao, Xinqi Liu
Summary: This study aimed to investigate the effects of different basic emulsion structures and polysaccharide additions on protein-polysaccharide composite-based emulsion gels. The results showed that the basic emulsion structures and konjac glucomannan addition significantly influenced the properties of the emulsion gels, with konjac glucomannan having a stronger impact.
Article
Materials Science, Multidisciplinary
Chen Jianjun, Ding Yutian, Ma Yuanjun, Gao Yubi, Wang Xingmao
Summary: The uniaxial tensile deformation of monocrystalline Ni and Ni57Cr19Co19Al5 alloys with different model sizes was simulated by molecular dynamics. It was found that smaller model sizes of the Ni57Cr19Co19Al5 alloy tend to form twins during the tensile process. The fluctuation of flow stress, phase structures, and dislocation density in the plastic flow stage becomes stable when the cross-sectional size is greater than 30 times the lattice constant. The area of stacking faults during plastic deformation is larger for Ni and Ni-based alloys with lower stacking fault energy. Shockley partials play a leading role in the plastic deformation process, and the formation of twins is accompanied by dislocation exhaustion.
RARE METAL MATERIALS AND ENGINEERING
(2023)
Article
Thermodynamics
Junxiang Wang, Yong Tang, Haoyi Huang, Xiaoqian Xi, Hongming Li, Caiman Yan, Shiwei Zhang
Summary: This study proposed and prepared a bioinspired ultra-thin copper fiber wick (UTCFW) inspired by rice plants, which exhibited excellent wettability and capillary performance. The fiber length was varied to achieve ordered orientation, and a chemical treatment was used to develop micro- and nano-scale structures on the surface, similar to the hairs on the roots of rice plants.
APPLIED THERMAL ENGINEERING
(2024)
Article
Chemistry, Physical
Danling Zhang, Dandan Yue, Caimei He, Zhaoling Ma, Qiang Wu, Youguo Huang, Kui Liu, Hongqiang Wang, Yezheng Cai, Qingyu Li
Summary: This study develops a crystal regulation strategy induced by nitrogen doping to construct interconnected Mn oxide nano-particles/rods (N-MnOx-Y) for oxygen reduction reaction (ORR) catalysis. The nitrogen doping increases the content of crystalline [MnO6] octahedron, boosting the intrinsic activity of N-MnOx-Y. The crystal optimal N-MnOx-30 exhibits the highest activity among the N-MnOx-Y catalysts and shows superior electrocatalytic performance to Pt/C due to the synergistic effect of crystalline [MnO6] octahedron, active area exposure, oxygen vacancy, Mn-N sites, and the three-dimensional hierarchical structure.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Food Science & Technology
Qianqian Li, Bei Li, Chaoyang Zhang, Xiaoqian Zhou, Wei Liu, Yu Mi, Zuorong Xie, Yi Li, Jianxun Li
Summary: This study characterized the different levels of vine tea and identified key aroma compounds using HS-SPME/GC-MS, GC-O, and chemometrics methods. The mathematical equation relating the key aroma and tea grade was established.
Article
Construction & Building Technology
Liu Yang, Zhang Ping, Chen Zhilong, Zhao Pengfei
Summary: This study quantitatively analyzes the impact of underground construction of urban sewage treatment plants (USTP) on surrounding housing prices. The findings show that USTP has a positive promoting effect on housing prices, while above-ground sewage treatment plants (ASTP) have a negative impact on housing prices. Furthermore, the economic value of underground reconstruction in terms of housing prices and land resource value is much greater than the investment and operating costs.
SUSTAINABLE CITIES AND SOCIETY
(2023)