Article
Materials Science, Multidisciplinary
Chunyu Cheng, Long Chen, Junhui Luo, Yu Sun, Guifang Li, Li Yang, Yichun Zhou
Summary: The initial corrosion mechanism of Hf6Ta2O17 ceramic as a thermal barrier coating for CMAS at 1250 degrees C was investigated using both experimental and first-principle simulation methods. The results showed that the substitution of Si atoms by Hf atoms in the CMAS structure increased the melting point of CMAS, preventing further corrosion. Additionally, the diffusion of Ca atoms from CMAS into the Hf6Ta2O17 structure increased the optical basicity value, leading to the formation of a dense corrosion product layer that blocked CMAS corrosion attack.
Article
Chemistry, Physical
Ling Fu, Longbin Yan, Long Lin, Kun Xie, Linghao Zhu, Chaozheng He, Zhanying Zhang
Summary: The study investigates the catalytic potential of Fe-embedded Au (111) monolayer for N2 fixation, demonstrating its ability to activate inert N2 molecules and identifying the limiting step of the N2 reduction reaction.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Analytical
Kevin Thomschke, Nadja Steinke, Marisa Rio, Thomas Haertling, Christiane Schuster
Summary: Localized surface plasmon resonance (LSPR) sensors are capable of label-free, real-time detection of molecules with high sensitivity, making them suitable for various molecule detection. However, the characterization of surface functionalization and molecular binding on nanostructured sensor surfaces remains uncertain. In this study, a simulation and experimental validation approach is presented to understand the plasmonic response upon molecular binding to a LSPR sensor for the detection of diclofenac (DCF). By assuming homogeneous molecular coverage and using averaged parameters, an iterative experimental validation and electrodynamics simulations are combined to form a coherent model that includes the uncertainties of molecular binding. This validated model and the obtained parameters for the biochemical assay serve as the basis for future automated optimization of the nanostructure geometry to increase sensitivity to molecular binding.
SENSORS AND ACTUATORS B-CHEMICAL
(2023)
Article
Chemistry, Physical
Yunfei Yang, Junhao Sun, Wei Liu, Peng Hu, Ruimin Zhang, Hexiong Liu, Junyan Gao, Jinshu Wang
Summary: This study evaluated the sintering activation energy of nanosized osmium using MSC and CHR methods and found that the sintering process of osmium is more difficult compared to other metals, which is consistent with experimental results.
Article
Mathematics
Jozef Melcer, Eva Merciakova, Maria Kudelcikova, Veronika Valaskova
Summary: This article focuses on the numerical simulation and experimental verification of a vehicle's response to kinematic excitation caused by driving on an asphalt road. The study involved mapping road unevenness, developing a computational model, deriving equations of motion, and comparing experimentally obtained and numerically simulated results.
Article
Materials Science, Multidisciplinary
Jie Lu, Yanghua Chen, Ying Zhang, Meng Xu
Summary: This study investigates the electronic structures and optical properties of three intermetallic compounds, Au3Cu, AuCu, and AuCu3, through first-principle calculations. The results show that the components significantly impact the electronic structure, electron-phonon coupling, dielectric function, and electrical resistivity. The calculated dielectric function agrees well with experimental data, and the electron-phonon coupling strengths of Au3Cu are higher than those of pure Au and Cu, while the results for AuCu and AuCu3 are lower. Additionally, the electrical resistivity of all three Au-Cu compounds is higher than that of pure Au and Cu.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Physics, Multidisciplinary
Ruixin Chen, Longbin Yan, Long Lin, Chao Deng, Zhanying Zhang
Summary: This study investigates the coadsorption of CO and CH4 molecules on metal atom doped SnO2 surface using first principle methods. The results show that the Au/SnO2 surface has excellent adsorption performance for CO and CH4 molecules, with a stronger affinity for CO. The research suggests that Au/SnO2 is a potential CO sensor material.
Article
Materials Science, Multidisciplinary
Junbo Yu, Hao Feng, Shuyong Jiang, Lifei Wang, Peng Lin, Dong Sun, Bingyao Yan, Yanqiu Zhang
Summary: In this study, a novel high silicon steel with higher room-temperature plasticity and strength was obtained by adding Cr and Ni elements. The excellent mechanical properties of this steel are attributed to grain refinement, reduction of ordered phase, formation of acicular-ferrite-like lath structure, and complexity of crystal orientation. First principle calculations revealed that Cr and Ni elements directly participate in bonding, enhancing the strength and plasticity of the steel.
MATERIALS CHARACTERIZATION
(2023)
Article
Materials Science, Multidisciplinary
Pengfei Zhang, Yulei Zhang, Tiyuan Wang, Guohui Chen, Wenhan Gai
Summary: The oxidation behaviors of carbon/carbon composites in wet oxygen were investigated, showing that the destruction of graphite components and transformation into amorphous carbon were accelerated. The uneven distribution of charges and exothermic reaction promoted the diffusion of oxygen atoms, while H transfer increased the risk of cracking by gathering epoxy radicals.
Article
Chemistry, Physical
Yutong Song, Meng Sun, Haoyu Wu, Wanli Zhao, Qi Wang
Summary: This article proposes an SPR temperature sensor with high sensitivity and detection resolution, which shows promising application prospects in temperature monitoring.
Article
Crystallography
Bei Xu, Jichao Hu, Jiaqi Meng, Xiaomin He, Xi Wang, Hongbin Pu
Summary: For the first time, beta-Ga2O3 was grown on 4H-SiC substrates using a LPCVD technique. The beta-Ga2O3/4H-SiC heterostructures showed preferential growth along the <201> orientation of beta-Ga2O3. The interfacial properties of the beta-Ga2O3(201)/4H-SiC(0001) interface were studied, including the work of adhesion, electronic properties, and bonding characteristics, using first principles.
Article
Chemistry, Physical
Sihao Xia, Yuyan Wang, Hongkai Shi, Yu Diao, Caixia Kan
Summary: Metal decoration plays a critical role in the design of optoelectronic properties based on graphitic thin semiconductors. We propose a computational methodology to investigate the influences of metal nanoclusters on the structural and electronic properties of a GaN/WS2 heterojunction. We observe deformation on the GaN side after metal deposition and changes in work function and charge transfer.
APPLIED SURFACE SCIENCE
(2022)
Article
Nuclear Science & Technology
Mi Zhou, Fabian Wiltschko, Rudi Kulenovic, Eckart Laurien
Summary: This study investigates the thermal fatigue damage mechanism in a thermal-mixing pipe-flow close to a mixing tee. Numerical simulations and experiments were conducted to understand the effects of temperature difference on the damage potential. The study also identifies a new mixing phenomenon, tangential oscillation of thermal stratification, in the thermal-mixing process.
NUCLEAR ENGINEERING AND DESIGN
(2022)
Article
Medicine, General & Internal
Jong-Mu Sun, Lin Shen, Manish A. Shah, Peter Enzinger, Antoine Adenis, Toshihiko Doi, Takashi Kojima, Jean-Philippe Metges, Zhigang Li, Sung-Bae Kim, Byoung Chul Cho, Wasat Mansoor, Shau-Hsuan Li, Patrapim Sunpaweravong, Maria Alsina Maqueda, Eray Goekkurt, Hiroki Hara, Luis Antunes, Christos Fountzilas, Akihito Tsuji, Victor Castro Oliden, Qi Liu, Sukrut Shah, Pooja Bhagia, Ken Kato
Summary: This study aimed to evaluate the antitumor activity of pembrolizumab plus chemotherapy versus chemotherapy alone as first-line treatment in advanced esophageal cancer. Results showed that pembrolizumab plus chemotherapy significantly improved overall survival and progression-free survival in patients with esophageal squamous cell carcinoma.
Article
Materials Science, Multidisciplinary
Qingkun Li, Zhiyuan Li, Biao Wang
Summary: In this study, a method for predicting the upper pressure limit of diamond under multiaxial stress is developed based on first-principles calculations. The calculated results indicate that the upper pressure limit of diamond can reach up to 1.265 TPa, which is approximately 1.18-1.28 times higher than the current upper pressure limit under hydrostatic pressure.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Ashok Bera, Arif D. Sheikh, Md. Azimul Haque, Riya Bose, Erkki Alarousu, Omar F. Mohammed, Tom Wu
ACS APPLIED MATERIALS & INTERFACES
(2015)
Article
Chemistry, Physical
Riya Bose, Ghada H. Ahmed, Erkki Alarousu, Manas R. Parida, Ahmed L. Abdelhady, Osman M. Bakr, Omar F. Mohammed
JOURNAL OF PHYSICAL CHEMISTRY C
(2015)
Article
Chemistry, Multidisciplinary
Riya Bose, Jingya Sun, Jafar I. Khan, Basamat S. Shaheen, Aniruddha Adhikari, Tien Khee Ng, Victor M. Burlakov, Manas R. Parida, Davide Priante, Alain Goriely, Boon S. Ooi, Osman M. Bakr, Omar F. Mohammed
ADVANCED MATERIALS
(2016)
Article
Chemistry, Physical
Ghada H. Ahmed, Jiakai Liu, Manas R. Parida, Banavoth Murali, Riya Bose, Noktan M. AlYami, Mohamed N. Hedhili, Wei Peng, Jun Pan, Tabot M. D. Besong, Osman M. Bakr, Omar F. Mohammed
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2016)
Article
Chemistry, Multidisciplinary
Riya Bose, Ashok Bera, Manas R. Parida, Aniruddha Adhikari, Basamat S. Shaheen, Erkki Alarousu, Jingya Sun, Tom Wu, Osman M. Bakr, Omar F. Mohammed
Article
Chemistry, Multidisciplinary
Jafar I. Khan, Aniruddha Adhikari, Jingya Sun, Davide Priante, Riya Bose, Basamat S. Shaheen, Tien Khee Ng, Chao Zhao, Osman M. Bakr, Boon S. Ooi, Omar F. Mohammed
Article
Chemistry, Physical
Gabriele Meizyte, Riya Bose, Aniruddha Adhikari, Jun Yin, Md Azimul Haque, Manas R. Parida, Mohamed N. Hedhili, Tom Wu, Osman M. Bakr, Omar F. Mohammed
JOURNAL OF PHYSICAL CHEMISTRY C
(2018)
Article
Chemistry, Physical
Riya Bose, Aniruddha Adhikari, Victor M. Burlakov, Guangyu Liu, Md Azimul Haque, Davide Priante, Mohamed N. Hedhili, Nimer Wehbe, Chao Zhao, Haoze Yang, Tien Khee Ng, Alain Goriely, Osman M. Bakr, Tom Wu, Boon S. Ooi, Omar F. Mohammed
ACS ENERGY LETTERS
(2018)
Article
Chemistry, Multidisciplinary
Goutam Manna, Riya Bose, Narayan Pradhan
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2014)
Article
Chemistry, Multidisciplinary
Riya Bose, Goutam Manna, Santanu Jana, Narayan Pradhan
CHEMICAL COMMUNICATIONS
(2014)
Article
Chemistry, Multidisciplinary
Riya Bose, Goutam Manna, Narayan Pradhan
Article
Nanoscience & Nanotechnology
Riya Bose, Aaron Dangerfield, Sara M. Rupich, Tianle Guo, Yangzi Zheng, Sunah Kwon, Moon J. Kim, Yuri N. Gartstein, Alain Esteve, Yves J. Chabal, Anton V. Malko
ACS APPLIED NANO MATERIALS
(2018)
Article
Chemistry, Physical
Ghada H. Ahmed, Jun Yin, Riya Bose, Lutfan Sinatra, Erkki Alarousu, Emre Yengel, Noktan M. AlYami, Makhsud I. Saidaminov, Yuhai Zhang, Mohamed N. Hedhili, Osman M. Bakr, Jean-Luc Bredas, Omar F. Mohammed
CHEMISTRY OF MATERIALS
(2017)
Review
Nanoscience & Nanotechnology
Aniruddha Adhikari, Jeffrey K. Eliason, Jingya Sun, Riya Bose, David J. Flannigan, Omar F. Mohammed
ACS APPLIED MATERIALS & INTERFACES
(2017)