Article
Physics, Fluids & Plasmas
Luana S. Moreira, Douglas D. de Vargas, Mateus H. Kohler
Summary: The introduction of flexibility in water force fields during molecular dynamics simulations of nanoconfined water has a significant impact on viscosity, diffusion, and dipole orientation. The level of confinement and the choice of force-field family greatly influence the behavior of water molecules in nanoconfined systems.
Article
Mechanics
Xin-Xin Wang, Jian-Li Shao, Bao Wu, Sheng-Ning Yan, An-Min He, Pei Wang
Summary: Using molecular dynamics, this study investigated the impact of nanoscale helium bubbles on the formation of micro-jets under supported and unsupported shock wave loading. The simulations reveal that the local dynamics of the nano-He bubbles primarily influence the micro-jet formation. The expansion of the He bubbles accelerates the velocity of the jet head but this effect disappears during the tensile stage.
Article
Physics, Fluids & Plasmas
Luana S. Moreira, Douglas D. de Vargas, Mateus H. Koehler
Summary: This study investigates the effects of introducing flexibility in water force fields on molecular dynamics simulations of nanoconfined water. The results show that viscosity, diffusion, and dipole orientation are greatly influenced by the flexibility and the family of force fields used.
Article
Chemistry, Physical
Alexander V. Savin, Yuri S. Kivshar
Summary: In this study, molecular dynamics simulations were used to investigate the dynamics of ACN molecules on a flat surface of hexagonal boron nitride. It was found that ACN molecules exhibited chirality and formed stable secondary structures on the substrate. The structure of the hydrogen-bond chains depended on the isomeric composition of the molecules.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Xiaoyan Zheng, Michael Ho-Yeung Chan, Alan Kwun-Wa Chan, Siqin Cao, Maggie Ng, Fu Kit Sheong, Chu Li, Eshani Chrisana Goonetilleke, William Wai Yan Lam, Tai-Chu Lau, Xuhui Huang, Vivian Wing-Wah Yam
Summary: Here, we explore the role of Pt-Pt interactions in self-assembly using an amphiphilic Pt(II) complex, PtB. Our findings reveal that in aqueous solution, the self-assembly mechanism of PtB follows a nucleation-free isodesmic model, while in acetone-water solution, a cooperative growth is observed. Quantum mechanics calculations and molecular dynamics simulations suggest that the directional Pt...Pt interaction plays a crucial role in determining the formation of ordered structures.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Naoyuki Miyashita, Yasushige Yonezawa
Summary: Protein dynamics play a crucial role in function regulation, with changes in protein fluctuations in the backbone and side chains impacting amino acid mutations, chemical modifications, and ligand binding. A new method utilizing mutual information and molecular dynamics simulations has been developed to evaluate dynamic correlations between protein side chains, showing potential for analyzing allosteric communication in proteins.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Margherita Mele, Roberto Covino, Raffaello Potestio
Summary: This study addresses the problem of coarsening the conformational space of proteins in molecular dynamics simulations. Using an information-theoretical framework, the researchers identified the optimal resolution level that balances simplicity and informativeness, and discovered that clustering methods inducing an ultrametric structure in the low-resolution space are the most physically accurate. The proposed strategy has applicability beyond computational biophysics and can be a valuable tool for extracting useful information from large datasets.
Article
Multidisciplinary Sciences
Peng-Kai Kao, Bryan J. VanSaders, Sharon C. Glotzer, Michael J. Solomon
Summary: This research demonstrates that cyclically applied electric fields can improve the quality of colloidal crystals by annealing local disorder. The optimal off-duration for maximum annealing is found to be approximately half of the characteristic melting half lifetime of the crystalline phase. Local six-fold bond orientational order grows more rapidly than global scattering peaks, indicating that local restructuring leads to global annealing.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
Patrick K. Schelling
Summary: The Soret effect describes the concentration gradients in fluid mixtures under a temperature gradient. By using molecular-dynamics simulation, it has been shown that spatially sinusoidal heat pulses can generate temperature and pressure gradients. Compressional waves are the dominant effect over short timescales, dissipating as the system approaches mechanical equilibrium. Concentration gradients quickly develop during the propagation of compressional waves. Over longer timescales, heat conduction returns the system to thermal equilibrium, restoring a more uniform particle density.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Yunqi Shao, Harish Gudla, Daniel Brandell, Chao Zhang
Summary: This study investigates the transport coefficients, particularly the transference number, of electrolyte solutions and their significance in the design of electrochemical energy storage devices. It is found that the neglect of the reference frame leads to discrepancies between experimental and simulation results, but a proper reference frame transformation can greatly improve the agreement. Furthermore, the study highlights the importance of ion mass and ion-ion correlation in the occurrence of negative transference numbers.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Physics, Multidisciplinary
Qianpeng Wang, Daye Zheng, Lixin He, Xinguo Ren
Summary: The diffusion process of the intercalated AlCl4 molecule within graphite becomes inhomogeneous after approximately 100 picoseconds, with occasional stagnation observed. The presence of strains in graphite intercalated compounds (GIC) generally slows down the diffusion of AlCl4 and negatively affects the rate performance of GIC-based battery systems.
Article
Materials Science, Multidisciplinary
Wensheng Yang, Yue Gao, Quan Xie, Tinghong Gao, Yongchao Liang, Qian Chen, Zean Tian, Yunjun Ruan
Summary: In this study, a pencil was used to draw on a Ti substrate and subsequently sintering at a high temperature to obtain a graphite-coated Ti substrate (Ti-Graphite), which has a smoother surface, a more stable interface, and fewer defects at the atomic scale, revealing excellent potential to synthesize high-performance all-solid-state batteries.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Multidisciplinary
Wei Wang, Senjun Yao, Shengwei Deng, Yinbin Wang, Chenglong Qiu, Chengli Mao, Jian-guo Wang
Summary: The study investigates the sintering behavior and mechanisms of supported Pt nanoparticles under different conditions using a combination of density functional theory calculations, machine learning, and molecular dynamics simulations. The results indicate that small-sized nanoparticles with high surface energy govern the sintering rate, and an increase in temperature promotes particle agglomeration.
Article
Physics, Fluids & Plasmas
Roi Holtzman, Marco Giulini, Raffaello Potestio
Summary: In complex systems, we identify the degrees of freedom that mainly determine the system behavior and quantify the information content preserved by them using statistical information measures. Our method is general and has been shown effective through applications on diverse systems.
Article
Chemistry, Multidisciplinary
Yanping Zhu, Ke Fan, Chia-Shuo Hsu, Gao Chen, Changsheng Chen, Tiancheng Liu, Zezhou Lin, Sixuan She, Liuqing Li, Hanmo Zhou, Ye Zhu, Hao Ming Chen, Haitao Huang
Summary: Ensuring both satisfactory catalytic behavior and high metal utilization is a challenge when designing noble-metal-based catalysts for electrochemical reactions. This study demonstrates that well-dispersed ruthenium (Ru) based clusters with adjacent Ru single atoms (SAs) on layered sodium cobalt oxide (Ru/NC) exhibit superb electrocatalytic activity for alkaline HER. The Ru/NC catalyst shows a two-fold increase in activity compared to commercial Pt/C. Operando characterizations combined with DFT simulations reveal the origin of the superior activity and establish a structure-performance relationship, highlighting the dominant role of Ru clusters in HER activity.
ADVANCED MATERIALS
(2023)
Review
Chemistry, Physical
Hao Li, Richie Fong, Moohyun Woo, Hoda Ahmed, Dong-Hwa Seo, Rahul Malik, Jinhyuk Lee
Summary: The recent development of high-capacity DRX cathodes offers new opportunities for low-cost and high-energy Li-ion batteries. Mn-based DRX materials show promising performance, but face challenges such as limited cycling kinetics and poor capacity retention.
Article
Chemistry, Multidisciplinary
Jong Heon Kim, Ji-Won Jung, Su-Ho Cho, Il-Doo Kim, Yun Chang Park, Dong-Hwa Seo, Hyun-Suk Kim
Summary: This study investigates the electrochemical properties of LNM thin films and reveals that the ordering of cations can be controlled through adjusting the oxygen flow rate. The optimized LNM material exhibits the highest rate capability and cyclic performance. The low activation energy and superior electrochemical performance of ordered LNM are explained through first-principles calculations.
Article
Multidisciplinary Sciences
Mokwon Kim, Hyunpyo Lee, Hyuk Jae Kwon, Seong-Min Bak, Cherno Jaye, Daniel A. Fischer, Gabin Yoon, Jung O. Park, Dong-Hwa Seo, Sang Bok Ma, Dongmin Im
Summary: A newly proposed strategy involves designing a highly conductive ruthenium-based composite as a carbon-free cathode to improve the cycle life and capacity of solid-state lithium-oxygen batteries. By utilizing this approach, the batteries achieved a specific capacity of 200 milliampere hour per gram over 665 discharge/charge cycles, showcasing a notable improvement compared to existing cathodes.
Article
Chemistry, Multidisciplinary
Eunryeol Lee, Tae-Ung Wi, Jaehyun Park, Sang-Wook Park, Min-Ho Kim, Dae-Hyung Lee, Byung-Chun Park, Chiho Jo, Rahul Malik, Jong Hoon Lee, Tae Joo Shin, Seok Ju Kang, Hyun-Wook Lee, Jinhyuk Lee, Dong-Hwa Seo
Summary: Understanding the local cation order in crystal structures and its correlation with electrochemical performances is important for developing high-energy Mn-rich cathode materials for Li-ion batteries. The engineering of local cation order has been shown to improve Li-transport rate and enhance cycling stability of the cathodes.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Young-Woon Byeon, Min-Jeong Gong, Zijian Cai, Yingzhi Sun, Nathan J. Szymanski, Jianming Bai, Dong-Hwa Seo, Haegyeom Kim
Summary: The effects of cation and anion substitution on the electrochemical properties of KVPO4F cathodes were investigated in this study. It was found that both substitutions resulted in smoother voltage profiles and reduced charging time at high voltage. Additionally, it was discovered that ionic substitution enabled intercalation of excess K ions at a reasonably high voltage. The use of a pre-reacted precursor in the synthesis reaction pathways was also found to create detours, which can be used to optimize the performance of KVPO4F and related compositions for K-ion batteries.
ENERGY STORAGE MATERIALS
(2023)
Article
Automation & Control Systems
Yeram Kim, Chiehyeon Lim, Junghye Lee, Sungil Kim, Sewon Kim, Dong-Hwa Seo
Summary: Chemical recognition using machine learning based on gas sensor signals can be inaccurate when relying solely on signal data. To address this, we propose a novel framework that incorporates predicted chemical properties of analytes to improve classification performance. Experiments with gas sensor array datasets showed improved gas species classification by combining raw features with predicted chemical property features. Our framework bridges the gap between gas sensor signals and target analytes, enhancing classification beyond models trained only on sensor response data.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Multidisciplinary Sciences
Hiram Kwak, Jae-Seung Kim, Daseul Han, Jong Seok Kim, Juhyoun Park, Gihan Kwon, Seong-Min Bak, Unseon Heo, Changhyun Park, Hyun-Wook Lee, Kyung-Wan Nam, Dong-Hwa Seo, Yoon Seok Jung
Summary: Researchers have designed a new type of halide nanocomposite solid electrolyte that significantly improves the ionic conductivity of solid-state batteries and shows good compatibility with sulfide solid electrolytes. Through theoretical calculations and experimental measurements, it was demonstrated that interfacial oxygen-substituted compounds play a role in enhancing the interfacial conduction mechanism.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Kyeong-Seok Oh, Sodam Park, Jae-Seung Kim, Ying Yao, Jung-Hui Kim, Jia Guo, Dong-Hwa Seo, Sang-Young Lee
Summary: This study presents a class of electrostatic covalent organic frameworks (COFs) as molecular traps for high-energy-density Li metal batteries. These COF traps effectively chelate transition metal ions, enhance Li+ desolvation, suppress solvent decomposition, and immobilize anions. The resulting battery with COF traps achieves high energy densities under a constrained cell configuration.
ACS ENERGY LETTERS
(2023)
Editorial Material
Energy & Fuels
Yoo-Jong Park, Dong-Hwa Seo
Summary: The oxidation of oxide ions to form molecular O-2 significantly reduces the cycling stability of battery cathodes. However, the nature of electron-holes on oxide ions has been studied, providing insights into achieving a truly reversible oxygen-redox cathode.
Article
Chemistry, Physical
Ji-Eun Jang, Ryeong-ah Kim, S. Jayasubramaniyan, Chanhee Lee, Jieun Choi, Youngdae Lee, Sujin Kang, Jaechan Ryu, Seok Woo Lee, Jaephil Cho, Dong Woog Lee, Hyun-Kon Song, Wonyoung Choe, Dong-Hwa Seo, Hyun-Wook Lee
Summary: This work introduces a new chromium-based negative electrode material that can mitigate strong Jahn-Teller effects, resulting in low redox potential, high stability, and rapid kinetics. The balanced full-cell configuration exhibits a stable lifetime of 500 cycles with an energy density of 14 Wh L-1. Under excessive positive electrode conditions, the full-cell can achieve a high energy density of 38.6 Wh L-1 as a single electron redox process. Consequently, the proposed system opens new avenues for the development of high-performance RFBs.
ADVANCED ENERGY MATERIALS
(2023)
Editorial Material
Chemistry, Physical
Dae-Hyung Lee, Minjeong Gong, Eunryeol Lee, Dong-Hwa Seo
Summary: Assigning oxidation states and understanding the oxygen redox mechanism are crucial for designing superior cathode materials in lithium-ion batteries. In this issue of Joule, Morris, Grey, and co-workers reported that Ni rarely participates in the redox reaction, and oxygen primarily acts as the redox center through a combination of experimental analysis and computational prediction. This work provides an opportunity to reassess the current understanding of conventional cathode materials.
Article
Chemistry, Multidisciplinary
Jina Lee, A-Re Jeon, Hye Jin Lee, Ukseon Shin, Yiseul Yoo, Hee-Dae Lim, Cheolhee Han, Hochun Lee, Yong Jin Kim, Jayeon Baek, Dong-Hwa Seo, Minah Lee
Summary: Fire and explosion hazards are a major obstacle to the widespread adoption of lithium-ion batteries in electric vehicles and energy storage systems. This study demonstrates that molecular engineering of linear carbonates can lead to thermally stable high-performance batteries, by combining alkyl-chain extension and alkoxy substitution. The specifically designed electrolyte exhibits a higher flash point and effectively prevents thermal explosion under abuse conditions.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Seojoung Park, Hyunjun Lee, Zoe K. K. Scott-Nevros, Dongjun Lim, Dong-Hwa Seo, Yunseok Choi, Hankwon Lim, Donghyuk Kim
Summary: A Deep-learning-based Graphical approach to Estimation of Lithium-ion batteries SOH (D-GELS) was developed to accurately predict the SOH of lithium-ion batteries, regardless of the cathode material used. D-GELS also showed the capability of predicting SOH using partially-cycled data, leading to significant economic benefits in used battery management.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Multidisciplinary
Dasom Jeon, Dong Yeon Kim, Hyeongoo Kim, Nayeong Kim, Cheolmin Lee, Dong-Hwa Seo, Jungki Ryu
Summary: This study reports the synthesis of a RuOx-based bifunctional catalyst RuSiW for acidic water splitting. The catalyst consists of a nanocrystalline RuO2 core and a Si, W-codoped RuOx shell. RuSiW exhibits outstanding HER and OER activity comparable to Pt/C and RuO2, respectively, with high stability under acidic conditions. This study provides insights into the design and synthesis of unprecedented bifunctional electrocatalysts using catalytically inactive and less explored elements such as Si and W.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Hyunwoo Kim, Chang-Dae Lee, Dong In Kim, Woosung Choi, Dong-Hwa Seo, Won-Sub Yoon
Summary: Molybdenum oxides, such as MoO2 and MoO3, have been extensively studied as anode materials for lithium-ion batteries. This study compares the charge storage behavior of these two oxides and reveals that MoO3 undergoes a conversion reaction, while MoO2 accommodates lithium as metallic lithium. The different metal-oxygen bonding properties of MoO2 and MoO3 are found to be the origin of their different electrochemical properties.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
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)
