Article
Chemistry, Physical
Yao-Yao Huang, Zheng-Hua He, Guang-Fu Ji
Summary: The thermolysis of beta-HMX under different thermodynamics states has been investigated using quantum-based molecular dynamics method. The reaction is mainly initiated by molecular ring breaking and alkyl dehydrogenation. The cleavage of N-N and C-N bonds is hindered under high pressure, while the cleavage of C-H bond is significantly enhanced. NO3 is more favorably produced under low pressure, promoting hydrogen transfer to form H2O or OH. The reaction kinetics constants reflect that the initial endothermic reaction is slower under high pressure, but the subsequent exothermic reaction is significantly accelerated with a larger reaction heat of 368.05 cal.g(-1).
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Swaroop Chandra, Nandalal Mahapatra, Nagarajan Ramanathan, Kalyanasundaram Sundararajan
Summary: This study reexamines the geometries of nitromethane homodimers and presents concrete evidence for the prevalence of O=N center dot center dot center dot O pnicogen bonding, contrary to previous claims. The formation of a nitromethane dimer with pnicogen bonding stabilization is confirmed using matrix isolation infrared spectroscopy and computations. The study also characterizes the interactions within homodimers using various methods, highlighting the prevalence of hydrogen and pnicogen bonds.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Biochemistry & Molecular Biology
Zheng-Hua He, Yao-Yao Huang, Guang-Fu Ji, Jun Chen, Qiang Wu
Summary: In this study, the reaction characteristics of plastic-bonded explosives (PBXs) under shock loading were investigated using quantum-based molecular dynamics method. The results show that there are different interactions between HMX and HTPB molecules, and shock decompositions of HMX/HTPB are initiated by molecular ring dissociation and hydrogen transfer. Considerable fragment aggregation is observed under high pressure.
Article
Chemistry, Multidisciplinary
Takuro Tsutsumi, Yuriko Ono, Tetsuya Taketsugu
Summary: The quantum chemical approach investigates chemical reaction mechanisms based on potential energy surfaces. Automated reaction path search methods and on-the-fly molecular dynamics method provide insights into the dynamics effects on reaction mechanisms.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Solana Di Pino, Yamila A. Peerez A. Sirkin, Uriel N. Morzan, Veronica M. Sanchez, Ali Hassanali, Damian A. Scherlis
Summary: Nanoconfinement effects on water dissociation and reactivity at interfaces, pores, or aerosols remain controversial. Using ab initio simulations, we demonstrate that water dissociation is conserved intact to unexpectedly small length-scales, down to aggregates of only a dozen molecules or pores of widths below 2 nm. This work provides a fundamental description of water dissociation at different scales with implications on reactivity at the air-liquid interface.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(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, Coatings & Films
Marian Mikula, Stela Uzon, Tomas Hudec, Branislav Grancic, Martin Truchly, Tomas Roch, Peter Svec, Leonid Satrapinskyy, Maria Caplovicova, Grzegorz Greczynski, Ivan Petrov, Magnus Oden, Peter Kus, Davide G. Sangiovanni
Summary: The study found that the hardness of (V,Mo)N alloys increases with temperature and undergoes phase decomposition at high temperatures, leading to a decrease in hardness.
SURFACE & COATINGS TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Wen Shi, Mingjia Yao, Xiaomei Wu, Tingxia Zhou, Xue Yong, Tianqi Deng, Huili Ma, Jinyang Xi
Summary: Hybrid organic-inorganic perovskites have attracted significant research interest due to their potential for heat-electricity interconversion. However, the complex interplay between macroscopic properties, nonintuitive transport processes, and basic chemical structures is still not fully understood. Using multiscale first-principles calculations, this study provides a comprehensive understanding of atomic and charge dynamics in hybrid perovskites. It is revealed that the ultralow room-temperature thermal conductivity and strong anharmonicity are crucial for their decent thermoelectric figure of merit. The study also identifies the role of electrostatic interactions and hydrogen bonding in influencing the coupling motions and charge transport in these materials.
Article
Materials Science, Multidisciplinary
Zengqiang Cao, Xiaoyu Huang, Yanqing Wang, Chaoyang Zhang, Xianggui Xue, Guansong He, Hongyan Wang, Yuxiang Ni
Summary: In this study, the thermal stability of explosive HMX was improved by grafting different functional groups (hydroxyl, carboxyl, and butyl) on the surface of graphene. Molecular dynamics simulations were used to study the thermal transport across the graphene-HMX interface. The results showed that a covalent functionalization coverage rate of less than 7.5% was not beneficial for heat transfer, but increasing the coverage rate significantly enhanced the interfacial thermal conductance (ITC). Among the functional groups studied, butyl had the greatest impact on ITC, increasing it by 48.5% compared to pristine graphene-HMX. The results from molecular dynamics simulations were also used to predict the effective thermal conductivity of graphene-HMX composites using an effective medium theory-based model, and the major factors influencing the composite thermal conductivity were identified. This study enhances the understanding of heat transport in HMX composites and provides guidance for the structural design of thermally conductive HMX-based explosives.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Shiquan Feng, Feng Guo, Chaosheng Yuan, Xuerui Cheng, Yongqiang Wang, Huanjun Zhang, Jun Chen, Lei Su
Summary: Classical molecular dynamics simulations were used to study the effects of neutron irradiation on the structure and thermal decomposition of alpha-RDX. The study was divided into two independent processes: modeling the neutron-irradiated alpha-RDX and studying the thermal decomposition. The results showed that neutron irradiation had a minimal effect on the types of decomposition products, but it affected the number of products and the reaction rate.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Shounuo Zhang, Menglu Li, Haiyan Xiao, Zijiang Liu, Xiaotao Zu
Summary: The response of Pu2Zr2O7 and La2Zr2O7 to electronic radiation was simulated using an ab initio molecular dynamics method. Pu2Zr2O7 undergoes crystalline-to-amorphous transition with a lower electronic excitation percentage compared to La2Zr2O7. Anion disorder further drives cation disorder during microstructural evolution, leading to the structural amorphization of both compounds.
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
Geology
Fan Xiao, Weipeng Lin, Qiuming Cheng
Summary: This study investigates the replacement processes of zinc by indium, silver, and copper in sphalerite using ab-initio calculations and molecular dynamics simulations. The results show that the substitution scheme of Cu+ + In3+-> 2Zn2+ is more stable than Ag+ + In3+-> 2Zn2+. The favorable temperatures for the two substitution processes are determined to be 225-250°C and 325-350°C. The findings provide insights into the natural mineralisation process of indium at the atomic or/and molecular scale.
ORE GEOLOGY REVIEWS
(2023)
Article
Thermodynamics
Andrey Pereverzev, Tommy Sewell
Summary: The Green-Kubo and Helfand moment approaches were used to obtain the thermal conductivity tensor of beta-HMX from MD simulations. The Green-Kubo formula showed slow convergence, but a numerical procedure involving heat current filtering was developed to improve convergence. The Helfand moment approach yielded similar results.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Engineering, Environmental
Sohag Biswas, Bryan M. Wong
Summary: In this study, the degradation dynamics of PFOA on γ-Al2O3 surfaces were investigated using ab initio molecular dynamics simulations. The results showed that introducing an oxygen vacancy on the (100) surface facilitated the defluorination of PFOA, while on the (110) surface, PFOA interacted strongly with Al(III) centers, leading to the breaking of multiple bonds. The formation of strong Al-F bonds at the end of the degradation process prevented further dissociation of fluorine.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Physics, Applied
Yang Yang, Shi-Quan Feng, Hong-Yan Lu, Liu-Ting Gu, Zhen-ping Chen
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2018)
Article
Chemistry, Multidisciplinary
Shiquan Feng, Jianling Zhao, Yang Yang, Xuerui Cheng, Chaosheng Yuan, Xinlu Cheng
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2019)
Article
Chemistry, Physical
Yuling Su, Jinjin Guo, Xuerui Cheng, Shiquan Feng, Yang Yang
JOURNAL OF ALLOYS AND COMPOUNDS
(2019)
Article
Materials Science, Multidisciplinary
Feng Shiquan, Zhao Jianling, Su Yuling, Zhang Weibin, Cheng Xinlu
Article
Materials Science, Multidisciplinary
Shiquan Feng, Jianling Zhao, Yang Yang, Weibin Zhang, Li Junyu, Xinlu Cheng, Xuerui Cheng
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2019)
Article
Materials Science, Multidisciplinary
Feng Guo, Yu-Shi Wen, Shi-Quan Feng, Xiao-Dong Li, Heng-Shuai Li, Shou-Xin Cui, Zhen-Rong Zhang, Hai-Quan Hu, Gui-Qing Zhang, Xin-Lu Cheng
COMPUTATIONAL MATERIALS SCIENCE
(2020)
Article
Physics, Applied
Yufen Ren, Shiquan Feng, Chaosheng Yuan, Xuerui Cheng, Zuo Li
MODERN PHYSICS LETTERS B
(2020)
Article
Chemistry, Physical
Shiquan Feng, Yang Yang, Feng Guo, Lei Su, Xuerui Cheng, Chaosheng Yuan, Kun Yang
JOURNAL OF ALLOYS AND COMPOUNDS
(2020)
Article
Physics, Condensed Matter
Shiquan Feng, Feng Guo, Yingyu Zhang, Feng Miao, Zheng Wang, Chaosheng Yuan, Kun Yang
Summary: This paper investigates the stable VH2 phases in the pressure range between 0 and 300 GPa using particle-swarm optimization algorithms, discussing their structural evolution, lattice dynamics, electronic, and thermal properties. Results show these phases are stable in energy, mechanics, and thermodynamics, with high potential applications in high temperature fields due to their high Debye temperatures.
SOLID STATE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Shiquan Feng, Feng Guo, Feng Miao, Zheng Wang, Chaosheng Yuan, Cheng Xuerui, Kun Yang
Summary: The study investigates the structural rationality and potential applications of three chemically ordered transition metal silicides using density functional theory. Results show that they exhibit stability in mechanics and lattice dynamics, metallic-like conductivity, and promising optical properties for potential spacecraft coating materials. Additionally, the compounds demonstrate relatively good high temperature resistance.
Article
Chemistry, Physical
Shiquan Feng, Feng Guo, Yongqiang Wang, Chaosheng Yuan, Xuerui Cheng, Feng Miao
Summary: This study investigated the structure, phase stability, elastic properties, electronic properties, and thermal properties of Ti3AlB2 and two new layered ordered double-transition metals MAX compound Ti2ZrAlB2. The results showed that they are all energetically, thermodynamically, and mechanically stable, with high melting points, making them good ductile materials.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Chemistry, Physical
Shiquan Feng, Jiankang Liu, Jun Chen, Lei Su, Feng Guo, Cuiming Tang, Chaosheng Yuan, Xuerui Cheng
Summary: In this paper, van der Waals heterostructures composed of g-ZnO and Janus WSSe monlayers were designed, and their band alignments and band gaps were modulated by applying strains for potential applications in photoelectric devices and as catalysts for water splitting.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Xingbang Dong, Zhanbiao Huangfu, Shiquan Feng, Yongfu Liang, Huanjun Zhang, Xiang Zhu, Kun Yang, Zheng Wang, Xuerui Cheng, Lei Su
Summary: This study investigates the structural stability and evolution of BiNbO4 under high pressure, revealing the phase transitions and stability of different polymorphs. The results provide insights into the pressure-induced reversible phase transitions in ABO(4) compounds with polymorphism.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Li-Yuan Xue, Feng Guo, Yu-Shi Wen, Shi-Quan Feng, Xiao-Na Huang, Lei Guo, Heng-Shuai Li, Shou-Xin Cui, Gui-Qing Zhang, Qing-Lin Wang
Summary: In this work, an enhanced reactive force field model using message passing neural networks (MPNN) was proposed to compute bond order and energies, significantly improving the investigation of potential energy in atomic simulations. The new potential model, ReaxFF-MPNN, provided in an atomic simulation environment, showed promising results and active learning machine was found to be more effective than general optimizer for model training.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
