Article
Optics
Tomoya Takada, Hiroto Tachikawa
Summary: The reaction of multi-valence ionization states of water dimer (H2O)(2) was investigated using direct ab initio molecular dynamics method. Different ionization pathways lead to different product formation.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Shi Yu, Ruizhi Chu, Xiao Li, Guoguang Wu, Xianliang Meng
Summary: In this study, a combination of CPMD and ReaxFF-MD simulations was used to investigate the brown coal-water interactions and coal oxidation. The results revealed the dominance of hydrogen bonds in the water adsorption process and the important role of oxygen-containing functional groups in the interaction between brown coal and water. The discrepancies between CPMD and ReaxFF-MD simulations indicated the limitations of the ReaxFF force field in accurately describing the diffusion of water on lignite at low temperatures. The oxidation of brown coal under different conditions was also studied, showing that a decrease in density enhances the generation of gaseous products.
Article
Chemistry, Physical
Baihui Feng, Dongyuan Yang, Yanjun Min, Qinghua Gao, Benjie Fang, Guorong Wu, Xueming Yang
Summary: The decay dynamics of 2-aminopyridine and 3-aminopyridine in the S-1 state were studied using femtosecond time-resolved photoelectron imaging. The lifetime of the S-1 state decreases rapidly with increasing vibrational energy. In addition to intersystem crossing, internal conversion through a conical intersection becomes increasingly important and dominant for vibrational states above the S-1 state origin. The presence of intramolecular hydrogen bonding in 2-aminopyridine effectively hinders the ring deformation, slowing down the S-1 to S-0 internal conversion.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Peng Gao, Xihao Chen, Jiwen Li, Yue Wang, Ya Liao, Shichang Liao, Guangyu Zhu, Yuebin Tan, Fuqiang Zhai
Summary: Density functional theory calculations were used to investigate the electronic structure and hydrogen storage performance of aluminum-doped g-CN material. The results showed that the doped aluminum atoms form chemical bonds and transfer partial charge with pyridinic nitrogen atoms, enabling polarization of H2 molecules and their adsorption. Each supercell can accommodate up to 24 H2 molecules, with a hydrogen storage capacity of 6.15 wt%. The study demonstrates the potential of aluminum-doped g-CN material for efficient hydrogen storage.
Article
Materials Science, Multidisciplinary
Nikola Koutna, Lukas Loefler, David Holec, Zhuo Chen, Zaoli Zhang, Lars Hultman, Paul H. Mayrhofer, Davide G. Sangiovanni
Summary: This study investigates the plasticity and crack growth mechanisms of B1 AlN(001)/TiN(001) superlattices under mechanical loading. The simulations reveal an anisotropic response of the superlattice in different tensile directions and suggest that controlling the thicknesses of the superlattice components can hinder crack growth.
Article
Chemistry, Physical
Dmitry A. Fedorov, Matthew J. Otten, Stephen K. Gray, Yuri Alexeev
Summary: The paper introduces a method for running AIMD simulations on NISQ-era quantum computers, utilizing numerical calculation of energy gradients and correlated sampling technique with additional classical computations. The method has been successfully demonstrated for the H2 molecule on IBM quantum devices, and shown to be valid for larger molecules using full configuration interaction wave functions as quantum hardware and noise mitigation techniques improve.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
Feihong Chu, Xianlin Qu, Yongcai He, Wenling Li, Xiaoqing Chen, Zilong Zheng, Miao Yang, Xiaoning Ru, Fuguo Peng, Minghao Qu, Kun Zheng, Xixiang Xu, Hui Yan, Yongzhe Zhang
Summary: The authors design a hybrid interface by tuning the pyramid apex-angle to improve the interfacial morphology of c-Si/a-Si:H in silicon solar cells. This hybrid interface prevents both c-Si epitaxial growth and nanotwin formation, leading to improved interfacial morphology. This method can be widely applied to all silicon-based solar cells without any additional industrial preparation processes.
NATURE COMMUNICATIONS
(2023)
Article
Biochemistry & Molecular Biology
Greta Donati, Nadia Rega
Summary: Fluorescent proteins have multiple applications in technology and biotechnology, but understanding all the non-equilibrium photo-induced processes that govern their properties remains a challenge. Theoretical-computational approaches can offer insight into these processes and aid in understanding the reaction mechanisms.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Maria A. Syzgantseva, Nikolay F. Stepanov, Olga A. Syzgantseva
Summary: This study investigated the impact of ligand functionalization on the nonradiative electron-hole recombination process in metal-organic framework systems, revealing that ligand modification influences recombination rates and the distribution of phonon modes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Dongmei Zhang, Yong Lu, Jie Wang, Chu Gong, Xuesen Hou, Xinxing Zhang, Jun Chen
Summary: This study re-examines the synthesis method of the cyclohexanehexone molecule, confirming its structure and chemical bonding through mass spectrometry and theoretical calculations. It provides a benchmark understanding of the historically elusive C6O6.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Zhi-Gang Mei, R. Ponciroli, A. Petersen
Summary: This study used first-principles calculations to investigate the energy storage induced by defects in graphite. The accumulation of energy resulting from induced defects in graphite has been widely recognized. The study aims to explore the potential of using controlled defect generation in graphite for energy storage purposes. The findings suggest that damaged graphite has the potential to serve as an energy storage medium.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Chemistry, Physical
Qingxin Kang, Guofeng Wang, Qing Liu, Xiaochong Sui, Yongkang Liu, Yuqing Chen, Shuyi Luo, Zhenlun Li
Summary: Density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) were used to investigate the CrN oxidation mechanism. The results show that the (100) surface has the lowest surface energy, stable adsorption sites for oxygen molecules and atoms, and the formation of CreO bonds between O-p and Cr-d orbitals.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Yuhan Sun, Min Tan, Tao Li, Junguo Li, Bo Shang
Summary: This study investigated the microstructure of CaO-Al2O3 systems and the impact of different compositions on the structure of molten slags. The results demonstrate that an increase in the molar fraction of CaO from 0.5 to 0.7 results in deteriorated fluidity of the slag.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Environmental Sciences
Colin Crago, Shifa Zhong, Siddharth Rajupet, Huichun Zhang, Daniel J. Lacks
Summary: In this study, ab initio molecular dynamics simulations were used to investigate the oxidation states of manganese in oxidant systems. The results show a correlation between manganese's partial atomic charge and its oxidation state, and the oxidation state of manganese is influenced by its environment. Additionally, a novel manganese complex that exhibits oxidative activity was proposed.
Article
Materials Science, Multidisciplinary
Anatoly B. B. Belonoshko, Grigory S. S. Smirnov
Summary: Iron is the main component of Earth's core and exoplanetary cores. The crystal structure of iron under extreme conditions of high pressure and temperature is still unknown. Experimental data and simulations have contradictory results regarding the stability of different phases of iron. By using large-scale ab initio molecular dynamics simulations, this study compared the properties of iron phases at experimental conditions to provide a potential explanation for the experimental observations.
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)