Article
Materials Science, Multidisciplinary
Mark Laver, Brian J. Connolly, Christopher Cooper, Joachim Kohlbrecher, Stavros Samothrakitis, Keith Wilford
Summary: Ion irradiation is a promising alternative to neutron tests for studying the effects of radiation on materials in fission and fusion reactor plants. Proton irradiation has been shown to quantitatively reproduce precipitation leading to embrittlement in reactor pressure vessel steels, even at dose rates significantly higher than those experienced in fission reactor operation. The study also highlights the significant impact of dose rate and carbon content on precipitate sizes in these steels, alongside the known effects of nickel, manganese, and irradiation temperature.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Physics, Multidisciplinary
David Hathcock, James P. Sethna
Summary: This study discusses calculations of barrier crossing in chemical reaction-rate theory, stating that particles typically cross a barrier when the barrier is larger than the temperature. However, when the barrier disappears, particles slide down a sloping potential instead. The authors propose a renormalization group description of this noisy saddle-node transition and derive universal scaling behavior and corrections to scaling for mean escape time in overdamped systems. They also develop an accurate approximation to the full distribution of barrier escape times by approximating the eigenvalues of the Fokker-Plank operator as equally spaced.
PHYSICAL REVIEW RESEARCH
(2021)
Article
Physics, Multidisciplinary
Aihua Zhang, Sun Choi
Summary: We have developed efficient techniques to solve the first-time problems of Brownian motion. Using a time-scale separation of recrossings, we have shown that Eyring's transmission coefficient (kappa) equals the one (kappa V) corresponding to an absorbing boundary consistent with the transition state theory, which is greater than the one (kappa K) derived by Kramers. We have also proposed methods for reaction rate determination by analyzing short-time trajectories from the barrier maximum, and discussed the relation to the reactive flux method and the significance of reaction coordinates.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Suting Weng, Gaojing Yang, Simeng Zhang, Xiaozhi Liu, Xiao Zhang, Zepeng Liu, Mengyan Cao, Mehmet Nurullah Ates, Yejing Li, Liquan Chen, Zhaoxiang Wang, Xuefeng Wang
Summary: The microstructure of graphite undergoes a mixture of staging structures during rapid Li+ intercalation due to incomplete and inhomogeneous reactions. The kinetics of Li+ diffusion at the electrode interface is dominant in thin graphite electrodes, while Li+ diffusion through the electrode becomes more important in thick graphite electrodes. Understanding the reaction pathways and rate-determining steps in graphite during fast Li+ intercalation is crucial for improving the performance of lithium-ion batteries. The particle size, interphase property, and electrode configuration play a significant role in determining the rate-determining steps.
NANO-MICRO LETTERS
(2023)
Article
Construction & Building Technology
Mingjun Hu, Daquan Sun, Bin Li, Lei Xu, Yiren Sun
Summary: This study proposes a novel approach to construct the aging acceleration rate equation for the accelerated weather aging test. By considering aging kinetics theory and experimental data correction, the method provides an accurate simulation of the long-term aging behavior of large void asphalt pavement and high viscosity modified asphalt. It also allows for the determination of aging acceleration rates under any combination of weather parameters.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Chemistry, Physical
Ya-Lu Han, Zhe-Fan Wang, Li-Jing Xie, Hao Wang, Zong Lin Yi, Jing-Xue Li, Ge Song, Chong Yan, Fang-Yuan Su, Cheng-Meng Chen
Summary: Activated carbons have been found to play a crucial role in lithium-ion batteries by improving the reaction kinetics of cathodes. In this study, the internal reactive process evolutions of activated carbon modified LiNi0.6Co0.2Mn0.2O2 (NCM622) cathodes were compared to pristine NCM622 cathodes. The addition of activated carbon resulted in higher lithium ion concentrations and increased conversion of Ni2+ to Ni3+. COMSOL Multiphysics simulations showed that activated carbon homogenized the reaction distributions in cathodes, leading to improved reaction kinetics and higher utilization of active materials. These findings are important for developing batteries with long cycle stability and high rate performance.
Article
Physics, Applied
Yanjun Zhou, Cangtao Yin
Summary: The tunneling corrections on Kramer's escape rates were separately obtained in three damping systems with power-law distribution, showing significant impact in low damping and overdamped systems, but little impact in low-to-intermediate damping systems. By introducing tunneling corrections, the study expanded its previous work to a wider range of application areas.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2021)
Article
Chemistry, Multidisciplinary
Hirotoshi Hirai, Ryosuke Jinnouchi
Summary: This study presents an automated method for mapping surface reaction pathways without experimental data and minimal human intervention. By applying bias potentials, elementary reactions are extracted and converted into directed graph data, allowing efficient mapping of MD trajectories onto reaction pathways using a network analysis tool.
Article
Chemistry, Physical
Micha M. Schleeh, Johannes Reiff, Pablo L. Garcia-Mueller, Rosa M. Benito, Florentino Borondo, Joerg Main, Rigoberto Hernandez
Summary: This paper investigates the behavior of a particle in a solvent, showing that the reaction rate of the particle in a diluted solvent is slower due to the lack of energy transfer through collisions. The flux-over-population reaction rate constant initially increases with increasing solvent density before decreasing again. By using Langevin dynamics and mean first-passage times (MFPTs), the authors observe the Kramers turnover phenomenon in the backward reaction of LiNC LiCN isomerization at intermediate and high temperatures. The results are in good agreement with the Pollak-Grabert-Hanggi (PGH) reaction rates at lower temperatures. Additionally, a square root behavior of the reaction rate is found at high temperatures. The comparison of methods in the intermediate- and high-temperature regimes suggests increased accuracy ranges for both the PGH and MFPT approaches.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Xiang Wei, Chun-Mei Wu, You-Rong Li
Summary: This study conducts a series of thermokinetic investigations combining theoretical analysis and molecular dynamics simulations to identify the adsorption phase transition behaviors. The phase transition process is divided into three regions: stable adsorption, metastable adsorption, and condensation. The study presents the thermokinetic behaviors and discusses the temperature jump across the interface based on the theoretical adsorption model and statistical rate theory. The critical pressure ratios for the transition between different phases are determined, and the molecular dynamics simulations demonstrate good agreement with the predictions from theoretical models.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Electrical & Electronic
Mohammad Irfan, Sonia Aissa
Summary: This paper introduces an improved OFDM index modulation technique to address low spectral efficiency, and proposes a scheme with generalized index modulation, comparing different techniques in terms of spectral efficiency, detection complexity, and energy efficiency.
IEEE TRANSACTIONS ON WIRELESS COMMUNICATIONS
(2021)
Article
Engineering, Environmental
Jinzhi Cai, Zhenshan Li
Summary: A density functional theory-based rate equation was developed to predict the gas-solid reaction kinetics of CaO carbonation with CO2 in calcium looping. The negative activation energy of CaO carbonation close to equilibrium was accurately predicted through experimental validation.
CHEMICAL ENGINEERING JOURNAL
(2024)
Editorial Material
Biochemistry & Molecular Biology
Nobuo Shimamoto
Summary: When a reaction is accompanied by a change that occurs at a speed close to or slower than the reaction rate, a circulating reaction flow can exist in the macroscopic stationary state. If the accompanying change is in equilibrium at the timescale of the relevant reaction, the transition-state theory can eliminate the flow.
Article
Chemistry, Applied
Tuzhi Xiong, Bowen Huang, Jingjing Wei, Xincheng Yao, Ran Xiao, Zhixiao Zhu, Fang Yang, Yongchao Huang, Hao Yang, M. -Sadeeq (Jie Tang) Balogun
Summary: The water dissociation kinetics of nickel molybdate were successfully accelerated through in situ interfacial engineering and phosphorus doping, resulting in outstanding hydrogen evolution catalytic properties.
JOURNAL OF ENERGY CHEMISTRY
(2022)
Article
Engineering, Electrical & Electronic
Naifu Zhang, Meixia Tao, Jia Wang, Fan Xu
Summary: One of the main focuses in distributed learning is improving communication efficiency for model aggregation. Various compression methods have been proposed, but the minimum communication cost for a given distortion of gradient estimators is still unknown. This paper studies the fundamental limit of communication cost in distributed learning from a rate-distortion perspective and provides insights into the relationship between communication cost and gradient compression.
IEEE TRANSACTIONS ON COMMUNICATIONS
(2023)