Article
Chemistry, Physical
Liqiang Ai, Haishen Huang, Yusi Zhou, Min Chen, Yongjun Lu
Summary: A new ReaxFF force field was developed to study the interactions between Fe/Ni binary alloy surface and supercritical water, revealing a selective oxidation of Fe by SCW leading to dealloying of the alloy surface. The study sheds light on the oxidation mechanism of Fe/Ni alloy surfaces in SCW and indicates the potential for improving oxidation resistance through adjustments in the content and distribution of nickel atoms in the alloy.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Environmental
Jun Jiang, Ying Zhao, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju
Summary: In this study, a method for treating MMH pollution using supercritical water oxidation technology was proposed, and the microscopic mechanism of MMH oxidation decomposition was revealed using reactive molecular dynamics. The results showed that supercritical water oxidation can effectively accelerate the decomposition of MMH, and the intermediate products and activation energy of its decomposition were obtained.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Yu Yang, Junjie Zhou, Yinsheng Yu
Summary: This study reveals the oxidation mechanism of iron (Fe) on the surface of a transmission pipeline in supercritical CO2 (SCO2) using molecular dynamics simulations. The initial oxidation of Fe is induced by the absorption of SCO2 molecules near the iron surface. The dynamics of atom behavior and charge transfer, as well as the occurrence of delamination and carbon deposition, are clarified. It is found that a low area density promotes the oxidation reaction, which initially occurs at a rapid rate but slows down over time.
JOURNAL OF CO2 UTILIZATION
(2022)
Article
Chemistry, Multidisciplinary
Junjie Zhou, Yu Yang, Yinsheng Yu
Summary: In this study, the oxidation reaction of Fe surface in supercritical CO2 mixed with O2 was investigated using ReaxFF molecular dynamics simulation. The results showed that both O2 and SCO2 molecules were adsorbed on the Fe surface during the initial stage of the reaction, with O2 reacting with Fe atoms first. The initial consumption rates of O2 and SCO2 increased with their content in the system, and the reaction degrees of O2 and SCO2 increased with temperature. The consumption of SCO2 was always greater than O2 at different temperatures, and the thermal motion of atoms increased significantly with temperature, promoting the oxidation reaction.
JOURNAL OF CO2 UTILIZATION
(2022)
Article
Chemistry, Physical
Wei Yu, Qibin Li, Chao Liu, Lang Liu, Xiaoxiao Xu
Summary: This study proposes the use of supercritical water to treat Hydrofluorocarbons (HFCs) refrigerants waste. The decomposition mechanism of 1,1,1,3,3-Pentafluoropropane (HFC-245fa) in supercritical water and the effects of temperature, HFC-245fa mass concentration, and oxygen addition on the decomposition were investigated. The results show that HF, CO2, CO, and H2 are the main stable products of HFC-245fa decomposition in supercritical water, and various reactions such as hydrogen extraction and dehydrogenation contribute to the decomposition process.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Environmental Sciences
Mohammad Noor Ghasemi, Feridun Esmaeilzadeh, Dariush Mowla, Abbas Elhambakhsh
Summary: In this study, sub/supercritical water oxidation (SCWO) was used to degrade methyldiethanolamine (MDEA). The impact of various operating parameters on MDEA degradation was investigated and optimized using the response surface method. The results showed that under optimal conditions, a maximum of 97.4% MDEA degradation was achieved. HPLC analysis revealed negligible amounts of formic acid and nitrous acid in the solution, indicating the effectiveness of the SCWO process.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Energy & Fuels
Wen Qi Hao, Xiang Jun Liu
Summary: In this study, the co-gasification mechanism of sewage sludge in supercritical water was simulated using the reactive force field molecular dynamics method. The results showed that the components of sewage sludge underwent their own cleavage before further gasification. The presence of alanine improved the gasification efficiency of lignin. The mass fraction of supercritical water had a significant effect on the gas production.
Article
Chemistry, Physical
Wanpeng Yang, Donghai Xu, Yunfei Diao, Jun Zhao, Zefeng Jing, Yang Guo
Summary: The study revealed that temperature and density play significant roles in the nucleation process of K2SO4 in supercritical water, with high temperature aiding ion diffusion and weakening the electrostatic shielding effect of water molecules, facilitating interactions between ions to form larger clusters.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Huiwen Zhang, Runhao Zhang, Zhang Ling, Wenya Li, Yujie Yan, Miao Gong, Jiangya Ma
Summary: This study investigated the partial oxidation of phenolic wastewater in supercritical water, showing that higher oxygen ratio favored the conversion of phenolics to gaseous products. Addition of NaOH and Ni catalyst improved hydrogen production efficiency, but a balance was observed due to the enhancement of hydrogenation and methanation reactions. The combined NaOH-Ni catalyst significantly enhanced organic pollutants removal and hydrogen gasification efficiency, providing valuable insights for future applications of supercritical water partial oxidation technology in wastewater treatment.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Rui-Kang Dong, Zheng Mei, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju
Summary: Molecular dynamics simulations were conducted to study the reactions of nano-aluminum, water, and varying proportions of hydrogen peroxide. The reaction rate and energy release increase with higher H2O2 content, while the ignition temperature decreases.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Biochemistry & Molecular Biology
He Zhou, Heng Zhang, Shiling Yuan
Summary: The relationship between structure and reactivity is crucial for water dissociation on various TiO2 crystallines. By using ReaxFF, the adsorption and dissociation behaviors of H2O on rutile (110) and anatase (101) surfaces were investigated. The distance between Ti-5c and O-br determines the direct or indirect proton transfer during water dissociation. Additionally, the hydrogen bond network plays a crucial role in the adsorption and dissociation of H2O on the TiO2 surface.
Review
Chemistry, Multidisciplinary
Zhihao Shi, Jian Zhou, Runjie Li
Summary: Researchers have developed a reaction force field (ReaxFF) that has been widely applied in lithium battery studies. This technology can accurately describe physical processes and chemical reactions, revealing atomic-scale working mechanisms.
FRONTIERS IN CHEMISTRY
(2021)
Article
Engineering, Chemical
Yafei Song, Zhe Li, Qiao Zhu, Zibin Huang, Zhenmin Cheng
Summary: Supercritical water desalination shows potential in treating high-salt wastewater. Studies on different salts in supercritical water reveal that salt solubility is influenced by systemic potential energy and hydration number.
Review
Biochemistry & Molecular Biology
Wen Qian, Xianggui Xue, Jian Liu, Chaoyang Zhang
Summary: This article reviews the three types of molecular forcefields (FF) widely applied for describing energetic crystals and compares their basic principles and applications. It also summarizes the advantages and disadvantages of these FFs and suggests future directions for development.
Article
Thermodynamics
Ying Wang, Qian Mao, Zhanyuan Wang, Kai H. Luo, Lei Zhou, Haiqiao Wei
Summary: In this study, the reaction mechanisms of large polycyclic aromatic hydrocarbons (PAHs) and the interactions between O-2, NO, and NO2 were investigated using ReaxFF molecular dynamics simulations. It was found that the O radical is the key species for PAH oxidation and that NO2 is a stronger oxidizer compared to NO and O-2, significantly accelerating PAH oxidation. This research provides fundamental insights for designing strategies to inhibit soot and NOx emissions at the source.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Physical
Hongyang Tian, Houjun Zhang, Jinli Zhang, You Han
Summary: In this study, the nucleation process of nano-iron oxide crystals synthesized via supercritical hydrothermal synthesis was investigated using molecular dynamics with a reactive force field. It was found that high local density areas appeared during the early stages of nucleation, serving as primary candidates for nucleation. Moreover, the amorphous intermediate reorganized through the aggregation and coalescence of prenucleation clusters (PNCs) before the emergence of a crystalline nucleus. The average nucleation rates were observed to generally increase with higher reaction temperatures and system densities, and the volumes of nano-iron oxide clusters remained constant during the simulations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Yuwen Ji, Huhu Wang, Zhaohang Jia, Wencai Peng, Jinli Zhang, Jianshu Zhang
Summary: Efficient conversion of SiCl4 to SiHCl3 remains a challenge in the Siemens process for polysilicon manufacturing. In this study, hydrogenation of SiCl4 over various transition metal chlorides and bimetal chloride catalysts was investigated. Bimetal chloride catalysts exhibited significantly improved performance compared to monometallic chloride catalysts, with Cu 10%-Ni 10% and Cu 10%-Co 10% reaching conversion rates of 19.68% and 20.96% at 500 degrees C, respectively. The presence of Co or Ni in the bimetal chloride catalysts contributed to the dispersion of metals and the formation of more active copper silicides.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Tiantong Zhang, Bao Wang, Yao Nian, Menghui Liu, Yiming Jia, Jinli Zhang, You Han
Summary: In this study, the active sites on Cu-based catalysts for acetylene hydrochlorination were investigated. It was found that the indirect ligand-coordinated sites induced by excess copper chloride exhibited superior performance. Molecular dynamics simulation and density functional theory calculations revealed that excess copper chloride molecules spontaneously formed chain structures, leading to the formation of indirect ligand-coordinated sites and electron transfer along the copper chloride chain, which were crucial for the high catalytic activity. These findings provide fundamental insights into the origin of activity and the identification of active sites in Cu-ligand catalysts for acetylene hydrochlorination.
Article
Chemistry, Multidisciplinary
Qiangang Zhang, Haiyang Zhang, Minghui Huang, Zihan Guo, Lijie Yang, Wencai Peng, Jinli Zhang
Summary: A low dispersion and deficiency of active Pt-L1/SAC-IPA catalyst was synthesized using 2-propanol (IPA) solvent and ligand coordination strategy. IPA, with its low boiling point and weak polarity, helps in the dispersion of Pt species. The introduction of phthalimide ligand (L1) modulates the electronic properties of active metals, resulting in the construction of a single-site-dispersed Cl-Pt-N local structure bearing Pt(II) as the active center. The Pt-L1/SAC-IPA catalyst shows enhanced adsorption and activation performances towards HCl, improving its anticoking performance and reducing the reaction energy barrier.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Honglei Liu, Guangtian Ji, Pingji Ge, Guixian Ge, Xiaodong Yang, Jinli Zhang
Summary: The effects of charging on the magnetic anisotropy energy (MAE) of rhenium atom in nitrogenized-divacancy graphene (Re@NDV) are investigated. High-stability and large MAE of 71.2 meV are found in Re@NDV. Charge injection can tune the magnitude of MAE and control the easy magnetization direction of the system. The controllable MAE of Re@NDV makes it promising for high-performance magnetic storage and spintronics devices.
Editorial Material
Chemistry, Physical
Yao Nian, Xinyuan Huang, Menghui Liu, Jinli Zhang, You Han
Article
Chemistry, Applied
Jiangli Feng, Chenhui Wang, Hailin Lei, Songtao Liu, Jing Liu, You Han, Jinli Zhang, Wei Li
Summary: Lithium cobalt oxide (LiCoO2) is commonly used as cathode material in lithium-ion batteries. However, it suffers from structural degradation and side reactions at high voltages. In this study, Ce and F co-modified LiCoO2 was prepared and its electrochemical performance was evaluated at high voltages. The modified samples exhibited improved cycling performance and capacity retention, attributed to the multiphase heterostructure and unique CeOF solid solution phase.
JOURNAL OF ENERGY CHEMISTRY
(2023)
Article
Chemistry, Physical
Ye Lv, Mao Peng, Weiwei Yang, Menghui Liu, Aiqun Kong, Yan Fu, Wei Li, Jinli Zhang
Summary: A nickel foam-supported molybdenum dioxide/molybdenum phosphide hybrid electrocatalyst (MoO2/MoP/NF) is reported for highly selective generation of terephthalic acid (TA) via electrocatalytic oxidation (ECO) of p-xylene (PX) in alkaline medium. The MoO2/MoP/NF anode material shows a unique cluster like nanocone architecture, providing abundant active sites for efficient charge transfer kinetics. The synergy between MoO2 and MoP yields high TA selectivity of 94.8% and outstanding faradaic efficiency of 76.9% at a conversion of 71.6%.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2024)
Article
Engineering, Environmental
Yifei Wang, Mao Peng, Aiqun Kong, Lin Yang, Jinli Zhang, Jinke Xia, Wei Li
Summary: In this study, a facile procedure was developed to manufacture a superhydrophobic wrinkled skin-covered polypropylene (PP) membrane with excellent separation performance for oil-water emulsions. The prepared membrane showed superior water repellency and high separation efficiency for immiscible oil-water mixtures and water-in-oil emulsions. Furthermore, the membrane exhibited good resistance to solvents and abrasion due to its strong chemical bonding.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Zihan Guo, Wencai Peng, Jian Li, Feng Li, Qiangang Zhang, Lijie Yang, Dongyang Xie, Yanzhao Dong, Jinli Zhang, Haiyang Zhang
Summary: Defect sites and nitrogen species in carbon materials have a direct impact on their catalytic activity for acetylene hydrochlorination. Increasing the density of defect sites often results in a decrease in the content of nitrogen species. In this study, rosette-like nitrogen doped mesoporous carbon materials were synthesized, which have more defect sites than conventional spherical materials. The catalytic performance and nitrogen species analysis showed that pyridine N and pyridinic N+O- are the main active sites. The synergistic effect of defect sites and suitable nitrogen species promotes the reaction process of acetylene hydrochlorination.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Menghui Liu, Chenhui Wang, Zifan Cao, Aiqun Kong, Yusheng Gao, Jinli Zhang, You Han, Wei Li, Yan Fu
Summary: A series of 3D self-standing PtRu/Ni(OH)(2)/NF electrodes were fabricated for electrocatalytic hydrogenation of benzoic acid. The unique coral-shaped architecture of the PtRu/Ni(OH)(2) electrocatalyst possesses excellent charge transfer ability and abundant active sites. The optimized electrode achieved high conversion and selectivity rates for benzoic acid in 0.05 M H2SO4, with a record faradaic efficiency and high performance during multiple cycles.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Rui Duan, Wencai Peng, Jianshu Zhang, Jinli Zhang
Summary: Chlorination of (CH3)2SiHCl/SiHCl3 with metal chlorides (WCl6, MoCl5) was studied to increase the relative volatility and facilitate the distillation process for the removal of carbonaceous impurities from trichlorosilane.
Article
Chemistry, Physical
Hongyang Tian, Houjun Zhang, Jinli Zhang, You Han
Summary: This study investigates nucleation with reactions from supercritical water by using molecular dynamics with a reactive force field. Nano-iron oxide crystals were synthesized via the supercritical hydrothermal synthesis method. The early stages of nucleation showed high local density areas as primary candidates for nucleation. The process involved the formation of amorphous intermediate followed by the emergence of a crystalline nucleus through the aggregation and coalescence of prenucleation clusters (PNCs), deviating from the classical theory of one-step nucleation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Mengxiao Yu, Xiaobin Liu, Xiaoyu Zhang, Jinli Zhang, You Han
Summary: Researchers have developed a tandem catalyst that can efficiently convert CO2 into aromatics with high selectivity. The catalyst consists of indium-promoted composite metal oxides and modified nanosized ZSM-5. The results show that this catalyst system has great potential in the conversion of CO2 and can achieve high selectivity for aromatics production.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Review
Chemistry, Physical
Menghui Chen, Wei Li, Houjun Zhang, Menghui Liu, Jinli Zhang, Xiangyuan Li, You Han
Summary: This article summarizes the recent progress of ReaxFF MD simulation in exploring the pyrolysis and combustion mechanism of aviation fuels, aerospace fuels, and energetic additives. It focuses on the simulation of aviation kerosene model substitutes, high-density aviation fuels, aerospace fuels, and energetic additives under various conditions. The article also discusses the limitations of ReaxFF MD simulation in describing fuel pyrolysis or combustion systems and prospects for its application in the fuel field.
