Article
Spectroscopy
Ya'nan Dai, Yulan Wu, Huaying Lan, Wenfeng Ning, Feng Chen, Guiyang Yan, Kaicong Cai
Summary: Molecular dynamics simulations and DFT calculations were used to study the structural dynamics and vibrational features of NAG in solution, revealing the interactions between NAG and solvent molecules as well as the preferred conformations of NAG. The results from normal mode analysis showed that the solvent-induced structural fluctuations of NAG could be reflected in the vibrational features of specific chromophores, allowing for the evaluation of molecular structure based on their vibrational signatures.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Biotechnology & Applied Microbiology
Yingnan Wang, Zhanbin Huang, Linlin Sheng, Mengmeng Zhao, Junyi Feng
Summary: Humic acid residue (HAS) was utilized to prepare an NH4H2PO4 modified material (NH4H2PO4-HAS) for the efficient adsorption of Pb2+ in aqueous solutions. The adsorption equilibrium was well fitted with the Langmuir isotherm model and the kinetic adsorption data followed the pseudo-second-order model. The thermodynamic parameters indicated that the adsorption process was spontaneous and more favorable at high temperatures. The adsorption mechanism involved physical adsorption, surface complexation adsorption, and precipitation of Pb2+ by NH4H2PO4-HAS.
ENVIRONMENTAL TECHNOLOGY & INNOVATION
(2022)
Review
Chemistry, Multidisciplinary
Hans Agren, Olle Bjorneholm, Gunnar Ohrwall, Vincenzo Carravetta, Arnaldo Naves de Brito
Summary: We unraveled the microscopic properties of ethanol-water solutions at different concentrations through experimental and theoretical simulations. At low concentrations, ethanol molecules form a film at the surface, while complex intermolecular interactions occur in the bulk.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Physical
Jeong-Hyon Ha
Summary: The IR spectra of concentrated perchlorate aqueous ionic solutions were analyzed using a chemical exchange model with Fokker-Planck equation and spectral diffusion bath mode. Two regression methods incorporating multiple second bath modes were applied to model the spectral diffusion bath mode, resulting in reduced overall regression residual errors for the 6 M perchlorate solutions without affecting main fitting parameters. The collective second bath mode appeared to have greater motional strength and isolation, and the proposed regression methods showed similar overall features.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Federico Sebastiani, Chun Yu Ma, Sarah Funke, Alexander Baumer, Dominique Decka, Claudius Hoberg, Alexander Esser, Harald Forbert, Gerhard Schwaab, Dominik Marx, Martina Havenith
Summary: This study demonstrates the sensitivity of the N-C-C-O open/close mode at 315 cm(-1) as a label-free probe for the local protonation of the amide group using precise terahertz measurements and molecular dynamics simulations. The approach is shown to be more general, as it can also be applied to other amino acids and allows for direct correlation of titration spectra with pK(a) values, showcasing the potential of terahertz spectroscopy for label-free probing of the charge state of natural amino acids in water.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
F. Demmel
Summary: The study reports on the structural relaxation dynamics of a LiCl·6D2O solution, indicating a transition to super-Arrhenius behavior around 300K, suggesting the beginning of solidification in the molecular liquid.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Anne-Chantal Gouget-Laemmel, Nacim Zidelmal, Rafaela S. B. Soares, Nadine Barroca-Aubry, Diana Dragoe, Ludovic Costa, Benedicte Lepoittevin, Hanene Salmi-Mani, Mohamed Mellah, Catherine Henry-de-Villeneuve, Francois Ozanam, Emmanuelle Schulz, Philippe Roger
Summary: This study investigates the capacity of quantitative IR-FTIR spectroscopy to characterize the surface chemical modifications occurring during a surface-initiated controlled polymerization. The effects of different surface treatments on the density and degree of polymerization of the polymer chains are demonstrated through experiments.
ACS APPLIED POLYMER MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Francesco Tavani, Giorgio Capocasa, Andrea Martini, Francesco Sessa, Stefano Di Stefano, Osvaldo Lanzalunga, Paola D'Angelo
Summary: This study utilizes time-resolved coupled X-ray Absorption Spectroscopy (XAS) and UV-Vis data to obtain detailed mechanistic and structural information on bimolecular chemical reactions occurring in solution on the second to millisecond time scales. The innovative method is applied to investigate the sulfoxidation of p-cyanothioanisole and p-methoxythioanisole by the nonheme Fe-IV oxo complex [N4Py center dot Fe-IV(O)](2+) in acetonitrile at room temperature. Statistical and multivariate techniques are employed to determine the number of key chemical species involved and derive spectral and concentration profiles for the reaction intermediates.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Physical
Lan Lan, Helen Daly, Rehana Sung, Floriana Tuna, Nathan Skillen, Peter K. J. Robertson, Christopher Hardacre, Xiaolei Fan
Summary: This study investigated the mechanistic details of glucose photoreforming over TiO2 and Pt/m-TiO2 catalysts. The alpha-scission mechanism of glucose oxidation was confirmed by the formation of arabinose and formic acid in the initial oxidation step. The selectivity to sugar products and formic acid differed over Pt/TiO2 and TiO2, with Pt/TiO2 showing lower selectivity to formic acid due to enhanced adsorption/conversion. In situ ATR-IR spectroscopy revealed the presence of molecular formic acid and formate on the surface of both catalysts, suggesting the dominance of formic acid oxidation in glucose photoreforming.
Article
Chemistry, Applied
Xuan Feng, Fan Li, Mingming Ding, Ran Zhang, Tongfei Shi, Wei Jiang
Summary: The study using molecular dynamic simulation reveals the multi-chain conformational behavior of short curdlan, showing that the right-handed triple helix is the most stable conformation in aqueous solutions and is temperature sensitive. A critical value of 6 is found to connect the formation of triple helix with the chain length.
CARBOHYDRATE POLYMERS
(2021)
Article
Chemistry, Physical
Maria Joao Enes da Silva, Aayan Banerjee, Leon Lefferts, Jimmy Alexander Faria Albanese
Summary: In this study, we investigated the effect of temperature-responsive polymers on CO chemisorption using a Polymer-Membrane-Catalyst Assembly (PCMA) system. The results showed that the polymer's swelling state caused a delay in CO chemisorption, while its collapsed state led to faster saturation. Furthermore, we found that this behavior could be reversed by adjusting the ratio of polymer inside the pores and the surface.
Article
Physics, Multidisciplinary
M. S. Abd El-Sadek, Sahar Elnobi, H. S. Wasly, H. S. El-Sheshtawy, Amr Attia Abuelwafa
Summary: Seed-mediated growth was used to create multi-functional core/shell nanoparticles (CdTe@FeOOH) with a low reaction temperature and cost. The CdTe@FeOOH quantum dots exhibited efficient photoluminescence and electron transfer, making them suitable for photocatalytic applications.
Article
Biochemistry & Molecular Biology
Gongji Wang, Hao Wu, Canyu Yang, Zefeng Li, Run Chen, Xinggong Liang, Kai Yu, Huiyu Li, Chen Shen, Ruina Liu, Xin Wei, Qinru Sun, Kai Zhang, Zhenyuan Wang
Summary: The study utilized spectroscopy and chemometrics to establish a fast identification model for muscle trauma, effectively distinguishing trauma in rat and human muscle tissues. Through partial least squares discriminant analysis, high classification accuracies were achieved, demonstrating the feasibility and effectiveness of the method.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Maria David, Ariana Raluca Hategan, Camelia Berghian-Grosan, Dana Alina Magdas
Summary: The newly developed prediction models based on ATR-FTIR spectral data and PLS-DA method achieved reliable differentiation among Romanian honey samples in terms of botanical and geographical origin and harvesting year, with high accuracy rates.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Chaya Weeraratna, Chandika Amarasinghe, Wenchao Lu, Musahid Ahmed
Summary: Through techniques such as X-ray photoelectron spectroscopy and terahertz spectroscopy, it is found that aerosols generated from aqueous solutions of glycerol and water have a complex hydrogen bond network that is influenced by the mixing ratio. As the glycerol content increases, different configurations of the hydrogen bond network appear, eventually forming an aerosol resembling pure glycerol.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Engineering, Environmental
Siqi Liu, Wandi Kuang, Xiangjian Meng, Weiliang Qi, Samira Adimi, Haichuan Guo, Xuyun Guo, Erum Pervaiz, Ye Zhu, Dongfeng Xue, Minghui Yang
Summary: This study reports the synthesis of one-dimensional Co4N-WNx-CdS composites using an efficient electrostatic self-assembly process for visible light-driven hydrogen evolution in pure water. The composites exhibit a high rate of photocatalytic hydrogen evolution under vacuum condition, which is significantly higher than that of traditional Pt-CdS composites.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Nanoscience & Nanotechnology
Siyi Ding, Ruijie Ma, Tao Yang, Guangye Zhang, Junli Yin, Zhenghui Luo, Kai Chen, Zongcheng Miao, Tao Liu, He Yan, Dongfeng Xue
Summary: This study demonstrates a simple and effective method to enhance the power conversion efficiency of highly efficient non-fullerene organic solar cells by mixing two electron transport materials. The new electron transport layer shows improved alignment with the active layer's energy level and morphology, leading to enhanced charge extraction, selectivity, and reduced exciton recombination. These improvements result in a boosted PCE in the PM6:Y6-based solar cells and also lead to leading results in binary all-polymer solar cells when combined with the non-halogenated solvent-processed PM6:PY-IT-based active layer.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Review
Biochemistry & Molecular Biology
Kunfeng Chen, Yunzhong Zhu, Zhihua Liu, Dongfeng Xue
Summary: LiNbO3 crystals are important dielectric and ferroelectric materials with a wide range of applications. Their physical and chemical properties are influenced by various factors, leading to enhanced performances in different fields. Traditional and non-traditional applications of LiNbO3 crystals have shown significant progress and potential for novel applications.
Article
Chemistry, Physical
Benyan Xu, Zhenyou Li, Kunpeng Wang, Jianxiu Zhang, Lanju Liang, Longfei Li, Yanbiao Ren, Yong Liu, Meng Liu, Dongfeng Xue
Summary: Large single crystals of Li(Mn1-x,Ni-x)PO4 were successfully grown using the floating zone method, characterized comprehensively, and showed potential applications in nonlinear optics and laser generation. The crystals were high phase purity with excellent quality confirmed through optical and laser property investigations.
Review
Chemistry, Physical
Qianyu Hu, Kunfeng Chen, Fei Liu, Mengying Zhao, Feng Liang, Dongfeng Xue
Summary: This paper provides an overview of the application and challenges of machine learning in materials prediction. Taking solid-state electrolytes as an example, it outlines the general process of machine learning in materials prediction and reviews recent approaches and specific applications. The paper also highlights the obstacles caused by disciplinary span and aims to raise awareness among materials scholars about the application of machine learning in materials prediction.
Review
Materials Science, Multidisciplinary
Guoqiang Shi, Dongfeng Xue
Summary: Functional materials exhibit diverse performances due to degrees of freedom in the lattice framework. Research on quantum materials can provide insights into multiscale processes. Understanding the sources of properties of functional materials from multiple degrees of freedom is crucial for their design.
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
(2022)
Article
Physics, Applied
Feng Liu, Kunfeng Chen, Chao Peng, Dongfeng Xue
Summary: This study investigates the multiscale behaviors of sapphire crystal growth along different crystal directions through theoretical and experimental studies. The results show that the growth behavior of sapphire along the c-axis is more complex compared to that along the a- and m-axes, involving solid-liquid and solid-solid transformations. Moreover, an abrupt change in the interfacial structure inhibits the transformation of liquid Al2O3 into α-Al2O3 along the c-axis.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Chun Cai, Dantong Zhang, Qi Zhang, Kunfeng Chen, Wenchao Hua, Chao Peng, Dongfeng Xue
Summary: The stability of lattice oxygen and transition metal sites in LiNi0.8Co0.1Mn0.1O2 (NCM811) cathode were systematically explored, and the importance of manganese was demonstrated. The effects of lithium vacancies on lattice oxygen and transition metal were investigated through vacancy formation energy, unpaired spins, and net charge. This study provides insights into oxygen release and transition metal dissolution in Ni-rich NCM811.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Fei Liu, Mengying Zhao, Kunfeng Chen, Mei Hu, Dongfeng Xue
Summary: This work demonstrates that Ce3+-regulated CoNi-LDHs significantly enhance the kinetics of electron transfer and ion motion by increasing layer positive charges and weakening O-H bonds. The addition of Ce3+ also decreases the energy barrier of proton diffusion and increases the hole carrier concentration, resulting in high rate capacitance and fast charge storage kinetics.
Article
Chemistry, Multidisciplinary
Xianjie Zhang, Feng Liu, Kunfeng Chen, Guilin Zhuang, Chao Peng, Dongfeng Xue
Summary: Investigating the liquid structure of yttrium aluminum garnet (YAG) at high temperatures is significant for various fields, and molecular dynamic simulations were used to study the structure of YAG within a certain temperature range and to grow a YAG single crystal. The coordination number and bond length between cations and anions changed after melting, which can be explained by Pauling's third rule. In the liquid YAG, the coordination number decreased and the main structural units were AlO4 and YO7, which provided insight into phase selection and enabled rapid growth of YAG using the Czochralski method.
Article
Chemistry, Physical
Man Huang, Baojuan Xi, Nianxiang Shi, Jinkui Feng, Yitai Qian, Dongfeng Xue, Shenglin Xiong
Summary: This study presents a novel anode material with heterostructures made of Bi/TiO2 quantum dots embedded into N-doped carbon nanosheets. The integrated design greatly reduces the migration energy barrier of Na+, promotes electron/Na+ transportation, and enhances the electric conductivity and electrochemical reactivity. The Bi/TiO2 HQDs subset of NC hybrid nanosheets show excellent sodium storage properties with high reversible capacity, high rate capability, and long cycle life.
Article
Nanoscience & Nanotechnology
Wei Pan, Mu Zhang, Dongfeng Xue, Xudong Sun
Summary: Prussian blue is a compound with a consistent three-dimensional structure that allows reversible insertion of cations into materials and has diverse electrochemical properties. These materials are synthesized by low-cost precipitation method, exhibiting different morphologies that impact their electrochemical properties, influenced by factors such as particle morphology and transition metal cations.
SCIENCE OF ADVANCED MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Wei Pan, Mu Zhang, Wenyi Tang, Yanyan Man, Kunfeng Chen, Dongfeng Xue, Xudong Sun
Summary: Utilizing a system with a basic polymerized ferric sulfate (BPFS) electrolyte and electroactive graphite electrode, this research achieved high area capacitance and revealed different characteristics of active sites. The study demonstrates that carbon materials are electrochemically activated and can react with iron groups in aqueous solutions, pointing towards the potential development of a low-cost, high energy storage, and high safety system.
SCIENCE OF ADVANCED MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Kunfeng Chen, Yanlu Li, Chao Peng, Zheng Lu, Xingyun Luo, Dongfeng Xue
Summary: In this study, near-stoichiometric and non-stoichiometric lithium niobate powders were comprehensively investigated using X-ray diffraction, high-temperature Raman, and UV-vis spectroscopy. The results revealed that Nb antisites are the most stable point defect coexisting with Li vacancies in congruent lithium niobate samples. The intrinsic point defects induced Li/Nb cation mixing, temperature-dependent defect microstructures, and disorder in the lattice frame of lithium niobate.
INORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Multidisciplinary
Zhiqiang Wang, Wangzhu Cao, Kunfeng Chen, Dongfeng Xue
Summary: Uniform size and shape of nanomaterials are crucial for their applications in various fields. By optimizing temperature conditions, Cu2O rhombic dodecahedra with specific dimensions can be synthesized, showing higher capacity as lithium ion battery anodes compared to cubes and octahedra.
Article
Chemistry, Multidisciplinary
Abu Talha Aqueel Ahmed, Sankar Sekar, Shubhangi S. Khadtare, Nurul Taufiqu Rochman, Bathula Chinna, Abu Saad Ansari
Summary: In this study, MnCo2S4 nanosheet catalyst was successfully synthesized and found to exhibit superior performance in hydrogen evolution. Compared to MnCo2S4, MnCo2S4 showed low overpotentials, moderate Tafel slope, and excellent sustainability. The outstanding performance can be attributed to the increased number of electrochemically active sites and enhanced electronic conductivity on the catalyst surface.
Article
Chemistry, Multidisciplinary
Victor V. Maltsev, Elena A. Volkova, Elizaveta V. Koporulina, Diana D. Mitina, Vladimir L. Kosorukov, Anna I. Jiliaeva, Daniil A. Naprasnikov, Konstantin N. Gorbachenya, Viktor E. Kisel
Summary: The phase relationships, crystal properties and luminescence kinetics of two complex systems were studied, including unit cell parameters, segregation coefficients of impurities, and lifetimes of energy levels.
Article
Chemistry, Multidisciplinary
Xiaoman Zhang, Wangwang Xu, W. J. Meng, Andrew C. Meng
Summary: This study successfully grew high-quality single crystal AlScN nanowires through ultra-high vacuum reactive sputtering technique and characterized their structure and properties. The nanowires exhibit significantly reduced mosaic spread and predominantly single ferroelectric domains, as well as a high piezoelectric constant.
Article
Chemistry, Multidisciplinary
Tom E. de Vries, Elias Vlieg, Rene de Gelder
Summary: Networks are important for describing relationships between people, roads between cities, reactions between chemicals, and other interactions. Bipartiteness, dividing the network into two groups, can facilitate the study of the network's structure. We have developed an algorithm that can find a near-optimal bipartisation within a reasonable time frame and used it to uncover the hidden structure of the CSD cocrystal network.
Article
Chemistry, Multidisciplinary
Chuchu Han, Jing Yang, Xin Zhang, Aisen Li, Jiang Peng
Summary: An elastic crystal based on a photo-reactive acylhydrazone derivative is reported, which exhibits reversible bending behavior under UV irradiation and heating. The crystal undergoes reversible E<->Z isomerization under light and heating conditions. The crystal demonstrates excellent elastic properties and the bending can be controlled to control the output direction of red light.
Article
Chemistry, Multidisciplinary
Lingfeng Zhang, Yu Wang, Yefeng Wang, Shuai Liu, Na Zhang, Mingmin Yang, Haixia Ma, Zhaoqi Guo
Summary: This study designs and synthesizes a series of high-energy salts compounds without heavy metal ions and azide groups. The molecular structures and stability of the compounds are confirmed through single-crystal X-ray diffraction and intermolecular interaction analysis. Furthermore, the thermal stability, energetic properties, and electrical initiation properties of the compounds are investigated, suggesting their potential as primary explosives.