Article
Materials Science, Multidisciplinary
Amine Saidi, Anne Tanguy, Marion Fourmeau, Gergely Molnar, Abderraouf Boucherif, Denis Machon
Summary: Silicon-based anodes are promising for energy storage, but mechanical stresses generated during lithiation can lead to rapid degradation. Molecular Dynamics simulations are used to investigate the coupling between mechanical and (electro)chemical phenomena during lithiation. It is found that the diffusion regime of lithium atoms in silicon depends on crystalline orientations and applied pressure. The computed complex stress field during lithiation is highly dependent on lithium density, temperature, and crystalline orientation, and can lead to the amorphization of silicon support.
MECHANICS OF MATERIALS
(2023)
Article
Chemistry, Physical
Heesoo Park, Adri C. T. van Duin, Alexey Y. Koposov
Summary: The development of conversion-alloying materials is crucial for addressing the need for practical anodes in rechargeable batteries. However, the complexity of chemical transformations and the limitation of amorphization hinder the research progress. In this study, a computational methodology using amorphous substoichiometric silicon nitride as a model system is proposed to understand the structure and reaction mechanism of these materials, and the resulting models are verified by comparing calculated and experimentally obtained pair distribution functions.
CHEMISTRY OF MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Jinran Sun, Shu Zhang, Qinghua Zhang, Yunchuan Xin, Shamu Dong, Haisheng Liu, Jiedong Li, Chao Wang, Chenglong Lu, Wuhai Yang, Tingting Liu, Jun Ma, Lin Gu, Guanglei Cui
Summary: In this study, a selective LiF-induced lithiation strategy was proposed to improve the cycling stability of composite anodes, leading to better rate and cycling performances without sacrificing specific capacity. This approach offers a new method for the development of silicon/graphite composite anodes with long cycling lifetimes.
SCIENCE CHINA-MATERIALS
(2022)
Article
Multidisciplinary Sciences
Hao Chen, Valery Levitas, Dmitry Popov, Nenad Velisavljevic
Summary: The unexpected nanostructure evolution during Si-I -> Si-II phase transformation is revealed by combining molecular dynamics, crystallographic theory, and in situ real-time Laue X-ray diffraction. This phase transformation results in twinned Si-II and unexpected nanobands, which form specific interfaces with Si-I and create self-accommodated nanostructure.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Francisco Fernandez, Sergio Alexis Paz, Manuel Otero, Daniel Barraco, Ezequiel P. M. Leiva
Summary: In this study, computer simulations were used to characterize the structure of Si-Li amorphous alloys over a wide range of compositions, with a focus on accelerating the exploration of local minima using a reactive force field. The analysis included examining partial radial distribution functions, coordination numbers, and short-order structures for different alloy compositions, with a cluster-connection analysis used to elucidate the complex structure of the second peak in the Si-Li g(r).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Environmental Sciences
Rushil Mandlik, Pankaj Singla, Surbhi Kumawat, Praveen Khatri, Waquar Ansari, Anuradha Singh, Yogesh Sharma, Archana Singh, Amol Solanke, Altafhusain Nadaf, Humira Sonah, Rupesh Deshmukh
Summary: This study identified 40 AQPs in the genome of pigeonpea and discovered that CcNIP2-1 can transport Si and As. The addition of Si alleviated stress caused by heavy metals and enhanced stress tolerance. Transcriptome and expression profiling revealed the tissue-specific regulation and interdependency of AQPs in pigeonpea.
ENVIRONMENTAL POLLUTION
(2022)
Article
Crystallography
Dandan Zhao, Jing Li, Lin Zhang
Summary: The melting and mechanical behaviors of silicon nanowires are strongly dependent on their cross-section area, with wires of small cross-section area being prone to thermal stability issues, and wires of larger cross-section area exhibiting disorder under high temperatures similar to melting.
Article
Energy & Fuels
Hao Li, Qiancheng Rui, Xiwen Wang, Wei Yu
Summary: A non-equilibrium molecular dynamics simulation method was used to study the thermal conductivity of silicon nanowires with different types of defects. It was found that SiNWs with surface defects have higher thermal conductivity than those with inner defects, and the thermal conductivity of SiNWs increases with their length.
FRONTIERS IN ENERGY RESEARCH
(2021)
Article
Multidisciplinary Sciences
Giichiro Uchida, Kodai Masumoto, Mikito Sakakibara, Yumiko Ikebe, Shinjiro Ono, Kazunori Koga, Takahiro Kozawa
Summary: Si/Sn nanowires with high capacity were fabricated using He plasma sputtering in a single-step procedure. The Si/Sn nanowires had different structures depending on the plasma conditions. The anodes prepared with Si/Sn nanowire films exhibited excellent cycle stability and high Li-storage capacity.
SCIENTIFIC REPORTS
(2023)
Article
Multidisciplinary Sciences
N. Gao, Z. W. Yao, G. H. Lu, H. Q. Deng, F. Gao
Summary: The study found a new diffusion mechanism for <100> interstitial dislocation loops in BCC iron using self-adaptive accelerated molecular dynamics, which represents a significant step towards understanding the mechanical behavior and microstructure evolution of the material.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
ZheTian Bian, Tinghong Gao, Yutao Liu, Yue Gao, Jin Huang, Quan Xie, Qian Chen
Summary: In this study, the deposition and annealing process of SiC films were simulated using molecular dynamics, and the effect of incidence rate on various properties was investigated. The results showed that the surface roughness decreased with increasing incidence rate, and the difference between film groups decreased after annealing. The density of the film increased with increasing incidence rate, while the volume fraction of vacancies and cavities also increased. The crystallization rate increased, stabilized, and then decreased during the high-temperature relaxation phase of annealing. This study is important for understanding nanoscale annealing and guiding SiC film generation experiments.
SURFACES AND INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Yang He, Lin Jiang, Tianwu Chen, Yaobin Xu, Haiping Jia, Ran Yi, Dingchuan Xue, Miao Song, Arda Genc, Cedric Bouchet-Marquis, Lee Pullan, Ted Tessner, Jinkyoung Yoo, Xiaolin Li, Ji-Guang Zhang, Sulin Zhang, Chongmin Wang
Summary: A correlated structural and chemical evolution of silicon and the solid-electrolyte interphase was unveiled in three dimensions by integrating sensitive elemental tomography, an advanced algorithm and cryogenic scanning transmission electron microscopy. The study demonstrated progressive electrolyte permeation and SEI growth along the percolation channel of the nanovoids due to vacancy injection and condensation during the delithiation process, leading to the formation of a 'plum-pudding' structure and the disruption of electron conduction pathways.
NATURE NANOTECHNOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Natacha Gillet, Elise Dumont
Summary: This study reveals that oxidatively generated lesions on RNA strands are a hallmark of oxidative stress, and PCBP1 can recognize damaged RNA strands and trigger cell apoptosis through a specific mechanism. By analyzing the behavior of RNA and proteins with different damage profiles, an allosteric mechanism allowing stronger binding of oxidized guanine at specific positions is highlighted.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2022)
Article
Materials Science, Multidisciplinary
Yanguang Zhou, Sebastian Volz
Summary: By using atomic simulations, this study characterized the scattering times and nature of thermal excitations in the Li2S system from its amorphous solid state to superionic and liquid states. The results show that vibrational scattering times decrease at higher temperatures, leading to a reduction in thermal conductivity, while convection plays a more significant role in the liquid state.
Article
Chemistry, Multidisciplinary
Chen Feng, Shiyuan Liu, Junjie Li, Maoyuan Li, Siyi Cheng, Chen Chen, Tielin Shi, Zirong Tang
Summary: The electrochemical and mechanical evolution in lithiated SiNT@CNT nanohybrids are investigated using large-scale atomistic simulations. The results show that SiNT@CNT has higher Li capacity and faster lithiation rate than SiNW@CNT.
Article
Chemistry, Physical
Avanish Mishra, Swanti Satsangi, Arunkumar Chitteth Rajan, Hiroshi Mizuseki, Kwang-Ryeol Lee, Abhishek K. Singh
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2019)
Article
Materials Science, Coatings & Films
Yong Zhou, Peng Guo, Lili Sun, Linlin Liu, Xiaowei Xu, Wenxian Li, Xiaowei Li, Kwang-Ryeol Lee, Aiying Wang
SURFACE & COATINGS TECHNOLOGY
(2019)
Article
Engineering, Mechanical
Xiaowei Li, Aiying Wang, Kwang-Ryeol Lee
TRIBOLOGY INTERNATIONAL
(2019)
Article
Materials Science, Multidisciplinary
Xiaowei Li, Aiying Wang, Kwang-Ryeol Lee
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Article
Engineering, Mechanical
Xiaowei Li, Aiying Wang, Kwang-Ryeol Lee
TRIBOLOGY INTERNATIONAL
(2019)
Article
Materials Science, Multidisciplinary
Xiaowei Li, Hiroshi Mizuseki, Sung Jin Pai, Kwang-Ryeol Lee
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Article
Chemistry, Physical
Xiaowei Xu, Yong Zhou, Linlin Liu, Peng Guo, Xiaowei Li, Kwang-Ryeol Lee, Ping Cui, Aiying Wang
APPLIED SURFACE SCIENCE
(2020)
Article
Chemistry, Physical
Mehmet Emin Kilic, Kwang-Ryeol Lee
Article
Chemistry, Physical
Mehmet Emin Kilic, Kwang-Ryeol Lee
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Materials Science, Multidisciplinary
Xiaowei Xu, Peng Guo, Leslie Ching Ow Tiong, Xiao Zuo, Xiaowei Li, Kwang-Ryeol Lee, Ping Cui, Peiling Ke, Aiying Wang
Article
Chemistry, Multidisciplinary
Sung-Joon Park, Myung-Seok Lee, Mehmet Emin Kilic, Junil Ryu, Hosik Park, You In Park, Hyoungsoo Kim, Kwang-Ryeol Lee, Jung-Hyun Lee
Summary: Interfacial polymerization is used to fabricate functional nanofilms for various applications by assembling polymer nanofilms at the water-oil interface in the presence of surfactants. Through in situ visualization and computational simulations, this study reveals the critical role of Marangoni instability induced by surfactants in structurally regulating nanofilms. Despite different instability-triggering mechanisms, the delicate control of surfactants enables the fabrication of defect-free nanofilms with ultra-permselectivity.
Article
Chemistry, Physical
Zan Chen, Naizhou Du, Xiaowei Li, Xubing Wei, Jiaqing Ding, Shiqi Lu, Shuangjiang Du, Cunao Feng, Kai Chen, Dekun Zhang, Kwang-Ryeol Lee
Summary: This study investigates the friction behavior of a-C films under different textured shapes and contact pressures. It is found that the textured shape plays a role in determining the friction coefficient of a-C film at low contact pressure, with circular textured surface exhibiting lower friction coefficient. However, with the increase of contact pressure, the friction interface undergoes reconstruction and passivation, resulting in a significant decrease in friction coefficient.
Article
Chemistry, Physical
Xiaowei Li, Hanchao Li, Kwang-Ryeol Lee, Aiying Wang
APPLIED SURFACE SCIENCE
(2020)
Article
Chemistry, Physical
Xiaowei Li, Aiying Wang, Kwang-Ryeol Lee
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Multidisciplinary Sciences
Xiaowei Li, Aiying Wang, Kwang-Ryeol Lee
ADVANCED THEORY AND SIMULATIONS
(2019)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)