Article
Electrochemistry
Tobias Binninger
Summary: The differential capacitance provides the most relevant thermodynamic information about an electrochemical system. Traditional approaches to describe electrochemical capacitance face difficulties in combining the ionic contribution of the electrolyte with the electronic contribution of the electrode. In this work, a new approach based on multicomponent density-functional theory (MCDFT) is developed to describe electrochemical capacitance from first principles. The present formalism unifies the treatment of double-layer capacitance and pseudocapacitance resulting from reactive processes.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Physical
Ian Rouse, David Power, Erik G. Brandt, Matthew Schneemilch, Konstantinos Kotsis, Nick Quirke, Alexander P. Lyubartsev, Vladimir Lobaskin
Summary: Nanomaterials have wide potential applications due to their unique properties and high activity, but interactions with living organisms can bring both advantages and risks. Predicting biological impacts and developing nanotechnology require overcoming the challenge of scaling from material-specific atomic descriptors to typical biomolecule length scales.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Xinxin Dong, Bo Wei, Dominik Legut, Haijun Zhang, Ruifeng Zhang
Summary: Mg-Zn alloys are promising as biodegradable materials due to their excellent mechanical properties and biocompatibility, but their corrosion behavior poses challenges for biomedical applications. By constructing Pourbaix diagrams based on first principles, researchers found that different alloy compositions exhibit unique corrosion mechanisms, such as galvanic corrosion in Mg-rich alloys and Zn corrosion in Zn-rich alloys. The presence of Cl ions in the environment has also been shown to influence the corrosion behavior of the alloys, highlighting the importance of understanding the alloy's degradation mechanisms for future design improvements.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Pragyandipta Mishra, Pranav Kumar, Lakshman Neelakantan, Ilaksh Adlakha
Summary: The electrochemical and mechanical behavior of various Mg based intermetallics were comprehensively quantified, and a computational framework was developed for accurate alloy design and coating development.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Michel Sassi, Steven R. Spurgeon, Bethany E. Matthews, Arun Devaraj, David J. Senor
Summary: This study investigates the behavior and properties of tritium during its production process in nuclear reactors using experimental and simulation methods. Experimental results confirm the presence of tritium trapped in vacancies, and reveal the energetics of this trapping. Simulation results further discover that tritium can be trapped in different forms and with different charges. These findings contribute to a better understanding of tritium behavior in nuclear reactors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Mechanics
Preben Buchhave, Clara M. Velte
Summary: Similarity scaling is a powerful tool for predicting fluid flow properties and reducing computational load. This paper establishes a scaling law based on physical principles and applies it to an axisymmetric turbulent jet model.
Review
Chemistry, Multidisciplinary
Chao Gao, Ye Feng, Daniela A. Wilson, Yingfeng Tu, Fei Peng
Summary: Micro-nano motors (MNMs) can convert energy into mechanical motion and have great potential in various biological applications. MNMs with autonomous target-seeking ability offer an ideal solution for completing tasks in dynamic bio-environments. Continuous innovation and breakthroughs by multi-disciplinary researchers are expected to revolutionize the treatment of major diseases such as cancer in the biomedical field.
Article
Chemistry, Physical
Haimin Zhang, Yongchun Luo, Yujie Xiang, Fuling Tang, Qiankun Zhang, Boyang Lin, Chen Wu, Xinhui Liu, Boshi Su
Summary: This study investigates the physicochemical properties and electrochemical hydrogen storage behavior of hydrogenated amorphous silicon thin film electrodes in high-capacity proton battery. The results show that hydrogenation significantly increases the electrochemical capacity of the electrodes and reduces the band gap of the electrode structure. The hydrogenated silicon electrode exhibits better electrochemical hydrogen storage/release reversibility compared to non-hydrogenated electrodes.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Engineering, Electrical & Electronic
Shuaipeng Yan, Jiahao Xu, Yuhan Bian, Li Wang, Guangchuan Liang
Summary: High-voltage LiNi0.5Mn1.5O4 spinel material suffers from capacity fading in full cells due to consumption of Li+, dissolution of transition metal ions, and deposition on carbon anode. Coating MCMB particles and LNMO cathode with Al2O3 through hydrolysis reaction improves cycling performance, suppresses electrolyte decomposition, and reduces consumption of Li+ ions. Al2O3 coating on cathode side alleviates interfacial reaction and dissolution of transition metal ions, while on anode side it stabilizes SEI and scavenges HF.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Physics, Applied
Minghua Zhang, Sushant Kumar, Ravishankar Sundararaman, Daniel Gall
Summary: The resistivity size effect in the ordered intermetallic CuTi compound was quantified using in situ and ex situ thin film resistivity measurements, as well as density functional theory calculations. The results showed that the measured resistivity and electron mean free path were in agreement with theoretical calculations, but the measured resistivity mean free path product was almost 2.4 times larger than predicted, indicating a breakdown of classical transport models.
JOURNAL OF APPLIED PHYSICS
(2023)
Correction
Chemistry, Physical
Po-Yuan Wang, Bo-An Chen, Yu-Chi Lee, Cheng-chau Chiu
Summary: The highly dynamic surface structure of a MoS2 catalyst with S-vacancies is investigated using first-principles modeling. Corrections for the results from the study are provided.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Florian Mayer, Maxim N. Popov, Petr Ondrejkovic, Jiri Hlinka, Juergen Spitaler, Marco Deluca
Summary: This study employs large-scale molecular dynamics simulations and an effective Hamiltonian approach to investigate the macroscopic properties of barium titanate solid solutions. Theoretical descriptions and density functional theory calculations are used to parametrize the models for homovalent and heterovalent substitutions. The effectiveness of the models is validated by comparing their predictions with experimental data, providing valuable insights.
Article
Physics, Multidisciplinary
M. Giacomin, A. Pau, P. Ricci, O. Sauter, T. Eich
Summary: A first-principles scaling law, based on turbulent transport considerations, and a multimachine database of density limit discharges from different tokamaks, shows the relationship between boundary turbulent transport and plasma collisionality, which determines the maximum achievable density in tokamaks. This study predicts a significantly larger safety margin for ITER compared to the Greenwald empirical scaling in case of unintentional high-to-low confinement transition.
PHYSICAL REVIEW LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Jong-hyoung Kim, Lishuai Jin, Benjamin C. Schafer, Quan Jiao, Katia Bertoldi, David W. Keith, Joost J. Vlassak
Summary: This study introduces a type of ultra-light and ultra-stiff sandwich panels designed for photophoretic levitation applications and investigates their mechanical behavior through computational analyses and micro-mechanical testing. The panels consist of two face sheets connected with a honeycomb-based hexagonal pattern core. By optimizing the ratio of the face sheet thickness to the ligament wall thickness, panels with significantly higher bending stiffness compared to solid plates can be obtained. Microfabrication techniques allow for the production of large panels with precise dimensions and properties. Experimental testing confirms the accuracy of computational predictions.
Article
Chemistry, Multidisciplinary
Laurent Joly, Robert H. Meissner, Marcella Iannuzzi, Gabriele Tocci
Summary: In this study, enhanced sampling simulations based on ab initio molecular dynamics were used to uncover the impact of the adsorption free energy of ions on the osmotic transport in nanofluidic systems at the aqueous graphene and hBN interfaces. The researchers observed significant differences in osmotic transport and concentration-dependent scaling laws between the two interfaces. The results provide fundamental insights into the structure and osmotic transport of aqueous electrolytes on 2D materials.
