Review
Biochemistry & Molecular Biology
Anna Helena Mazurek, Lukasz Szeleszczuk, Dariusz Maciej Pisklak
Summary: This review discusses the combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations, highlighting the advantages of this approach over computations optimized at 0 K. The article serves as a convenient overview of various applied parameters and examples of previously studied systems. Analyzing published works, it is concluded that incorporating fast, small-amplitude motions through aiMD noticeably enhances the accuracy of NMR parameters calculations.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Peng Gao, Zonghang Liu, Fuchun Zhang
Summary: This study systematically solved the electronic structure of Li-doped g-C2N monolayer and evaluated its performance in hydrogen storage using DFT computational studies. The results showed that Li-doped g-C2N has high hydrogen storage capacity and its performance can be further enhanced through modifications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Gabriele Boschetto, Stefania Carapezzi, Aida Todri-Sanial
Summary: Non-volatile memristive devices based on two-dimensional layered materials are an attractive alternative to conventional flash memory chips. In this study, density functional theory simulations were used to investigate the resistive switching mechanism at the interface between gold and monolayer molybdenum disulphide. The results showed that the migration of gold atoms modulated the interface barrier and facilitated the flow of charge between the two materials.
NANOSCALE ADVANCES
(2023)
Article
Materials Science, Ceramics
Bingyang He, Xiumin Chen, Pan Deng, Wenjing Wang, Zhongqian Zhao, Youli Xu, Qi Yin, Peilin Xu, Li Liu, Bin Yang, Dachun Liu, Baoqing Xu, Wenlong Jang
Summary: In this study, AIMD simulations were used to study the nitridation reaction mechanism of Al4C3, and experimental validation was conducted. Both the AIMD and experimental results demonstrated that the nitridation pathway of Al4C3 was Al4C3 -> Al5C3N -> N -> AlN, and the nitridation of Al5C3N was rapid. The addition of carbon during the nitridation of Al4C3 not only catalyzed the activation of nitrogen molecules but also facilitated the aggregation of carbon atoms to form elemental carbon.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Lanlan He, Yu Guo, Lars Kloo
Summary: Ab initio molecular dynamics simulations reveal that the oxidized organic dye LEG4+ can be directly regenerated by the reducing agents Fc0 and Co[(bpy)3]2+ in specific configurations, with the Fe2+ and Co2+ ions in a low-spin state. The distance between the dye and the redox mediators shows an exponential coupling relation. The regeneration rate of LEG4+ by Fc0 and Co[(bpy)3]2+ spans the range of all experimentally reported rates.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Rong Chen, Liangji Weng, Chubo Zhang, Panhong Zhao, Longju Su, Tianliang Xie, Cheng Qian, Bo Wu, Baisheng Sa, Cuilian Wen, Li Yang, Yu Liu, Chunxu Wang, Xiaolan Yang
Summary: This work explores the influence of the site preference of constituent atoms on the thermodynamic and elastic properties in multi-principal element alloys (MPEAs). Ordered and disordered configurations were established based on site-occupying fractions, and the thermodynamic and elastic properties were predicted using the quasi-harmonic approximation method. It was found that site preferring behaviors of atoms on sublattices improve stability and increase elastic properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Danny Lin, Srinivas Rangarajan
Summary: A plane wave periodic density functional theory study was conducted on a representative hexagonal shaped MoS2 nanoparticle to investigate the site-specific energetics of the catalyst under different operating conditions. The results showed that the energy for vacancy formation, the free energy profile of reaction steps, and the binding energy of hydrogen and other probe atoms were strongly influenced by the location of the associated sulfur or molybdenum atom and the edge type. These findings highlight the importance of reaction nature and operating conditions in determining the nature and location of active sites on MoS2.
Article
Chemistry, Physical
Bingmei Liu, Wangping Xu, Xia Long, Juexian Cao
Summary: The phase transition mechanism of single- and bilayer MoS2 induced by lithium intercalation has been systematically studied using first principles. It is found that lithium intercalation can effectively reduce the sliding barrier of the S atom layer. The phase transition in bilayer MoS2 is induced by S atom transition one by one, and consists of the formation, diffusion, and recombination of S vacancies. The phase transition originates from interlayer lithium defects, while monolayer MoS2 cannot undergo phase transition due to the larger sliding barrier of the S atom.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Huaxiao Xie, Pan Deng, Zhentao Zhou, Heng Xiong, Xiumin Chen, Bin Yang, Baoqiang Xu, Huan Yang, Chaosong Meng, Xiaohui Wei
Summary: The thermal decomposition of Jamesonite can be used to obtain PbS and FeS. This study used thermodynamic calculations, dynamic simulations, and vacuum distillation experiments to explore the interaction mechanism between PbS and FeS. The results showed a tendency of separation between PbS and FeS, and theoretical calculations were consistent with experimental results.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Biochemistry & Molecular Biology
Lukasz Szeleszczuk, Anna Helena Mazurek, Katarzyna Milcarz, Ewa Napiorkowska, Dariusz Maciej Pisklak
Summary: Chlorothiazide undergoes an isosymmetric structural phase transition under pressure, with the possibility of predicting the transition using periodic DFT calculations.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Engineering, Chemical
Dashi Lei, Zhongyi Wu, Yu Zhang, Yiyao Zhang, Jing Zhang, Juanqin Xue, Xiangyu Peng, Yubin Wang
Summary: This study fills the research gap on the oxidation and dissolution behavior of transition metal dichalcogenide (TMD) under dark conditions. It reveals that water and oxygen can react to produce hydroxyl radicals on the surface of molybdenum disulfide (MoS2), which serve as critical intermediates for its oxidation and dissolution.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Materials Science, Multidisciplinary
Niels Ehlen, Yannic Falke, Boris V. Senkovskiy, Timo Knispel, Jeison Fischer, Oliver N. Gallego, Cesare Tresca, Maximilian Buchta, Konstantin P. Shchukin, Alessandro D'Elia, Giovanni Di Santo, Luca Petaccia, Dmitry Smirnov, Anna Makarova, Gianni Profeta, Thomas Michely, Alexander Grueneis
Summary: This study demonstrates the orbital-selectivity of Fe doping in epitaxial MoS2 using angle-resolved photoemission spectroscopy (ARPES) and further validates it through other experiments and calculations. The results show that dopants with complex d-orbital structure interact with MoS2 bands in an orbital-sensitive manner.
Article
Chemistry, Physical
Shuairen Qian, Kai Feng, Zhengwen Li, Yuxin Chen, Xiaohang Sun, Yujie Wang, Binhang Yan, Yi Cheng
Summary: The formation of stable surfaces for the Co3Mo3N catalyst under the reaction atmosphere is investigated in this study. It is found that hydrogenated surfaces and subsurface defects are more likely to form under reaction conditions and are thermodynamically more stable than clean surfaces. The evolution of the surface has a significant impact on the electronic structure and the reaction performance.
Article
Materials Science, Multidisciplinary
Lei Shi, Liru Jia, Ping Ning, Xin Sun, Chi Wang, Yixing Ma, Fei Wang, Tao Qu, Kai Li
Summary: The possibility of separating Al and Li from Al-Li alloys through vacuum distillation was determined using the theories of saturated vapor pressure and vapor-liquid equilibrium composition. The results showed that the decomposition of Al-Li alloys by vacuum distillation is feasible, with Li and Al recoverable in the gas and liquid phases, respectively. Experimental studies on separating Al-7.87 wt% Li alloy by vacuum distillation showed a volatilization rate of 99.77 wt% and a recovery rate of 80.65 wt% for Li at a pressure of 10 Pa, distillation temperature of 1223 K, and soaking time of 60 min. The content of Li in the condensate was 99.72 wt%, while that of Al was 99.98 wt%. AIMD analysis of the Al-7.87 wt% Li alloy melt confirmed the consistency between simulation and experimental results, making it applicable for vacuum distillation planning.
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
Materials Science, Multidisciplinary
Ping Zhang, Xiujie Yue, Yeran Gao, Zhenyong Lin, Shunxiang Wang, Songting Zhang
Summary: This paper investigates the strengthening mechanism of highspeed cutting and solid particle-entrained waterjet peening (HSC-WJP) composite reinforcement on 7075-T6 aluminum alloy. The research results show that composite reinforcement can improve surface quality, reduce surface pits and roughness, and decrease the size of precipitation-free zone (PFZ) at grain boundaries.
Article
Materials Science, Multidisciplinary
Sangyoon Lee, Hwi Yoon, Sanghun Lee, Seung-min Chung, Hyungjun Kim
Summary: The wettability of metal oxides, particularly HfO2 thin films deposited via atomic layer deposition, and its correlation with surface free energy have been studied. It was found that surface oxygen species significantly affect the intrinsic hydrophilicity of HfO2 thin films, and the crystalline orientations also evolve with film thickness.
Article
Materials Science, Multidisciplinary
Changdong Yin, Yiwen Wu, Zhou Xu, Dongdong Ye, Jun Yao, Jianjun Chen, Qiang Liu, Xin Ge, Meiling Ding
Summary: This study proposed a new strategy to indirectly estimate the hydrogen diffusivity of metallic materials under tensile stress by combining the electrochemical hydrogen permeation test (EHPT), the hydrogen diffusion descriptive equation based on Fick's law, and hydrogen pre-charged tensile test. The results showed that the hydrogen permeation curve obtained was highly approximate to the theoretical trend. The hydrogen embrittlement (HE) susceptibility of the specimens increased with increasing stress.
Article
Materials Science, Multidisciplinary
Huan Luo, Wei-yi Wang, Xin Yu, Xian-jun Lei, Lang Liu, Guo-zheng Zha, Wen-long Jiang, Bin Yang, Bao-qiang Xu
Summary: Separating selenium and tellurium is a general challenge in material and non-ferrous metallurgical industries. This paper proposes a novel method that achieved efficient separation of selenium and tellurium using gas-liquid equilibrium phase diagram and valence regulation-vacuum gasification technique.
Article
Materials Science, Multidisciplinary
Fan Zhang, Rong Xin Wang, Aiqin Tian, Fangzhi Li, Jianping Liu, Hui Yang
Summary: Deposition of Pd/Pt/Au three-layer films on p-GaN under high and ultra-high vacuum conditions was studied to investigate the electrical contact properties. Linear I-V curves were observed in samples deposited under ultra-high vacuum conditions, while nonlinear I-V characteristics were obtained in samples deposited under high vacuum conditions. The study also found that the samples deposited under high vacuum conditions had higher amounts of oxygen and Pd oxide. The oxide layer had an additional influence on the electrical characteristics of the Pd/Pt/Au/p-GaN contact.
Article
Materials Science, Multidisciplinary
Hongli Liu, Chengzhe Liu, Ying Sui, Zhongxian Liu, Tiangang Zhang, Zhiqiang Zhang, Shuang Sun, Jianwei Jia
Summary: This study utilized polysiloxane and hafnium carbide to produce Si-N-C-O-Hf hybridized ceramic fibers, and obtained ceramic fibers with hemispherical particles on the surface through electrostatic spinning and pyrolysis. The ceramic fibers exhibited excellent thermal stability, oxidation resistance, and high temperature insulation.
Article
Materials Science, Multidisciplinary
M. Abaker, Nazar Elamin Ahmed, A. Saad, H. F. Khalil, E. M. M. Ibrahim, A. M. Adam
Summary: This paper systematically studied the internal structure and thermoelectric properties of In1-xGaxSb alloys prepared by melting synthesis at 1123 K. The results showed that doping with Ga in the In sites led to a significant increase in the Seebeck coefficient and power factor, while reducing the thermal conductivity. The maximum dimensionless figure of merit was observed at 403 K.
Article
Materials Science, Multidisciplinary
Fucheng Yu, Jinlong Ren, Jielin Zhang, Haiyang Chen, Xin Tian, Chenchen Feng, Cuixia Li, Jianbin Zhang, Xianxi Tang, Xiaogang Hou
Summary: An environmentally friendly ZnO@BiVO4 composite photocatalyst was prepared using in-situ self-assembly and solvothermal methods, demonstrating good photocatalytic performance. The mass ratio of BiVO4 and NCZ was found to influence the photocatalytic performance of the composite.
Article
Materials Science, Multidisciplinary
Yaoming Shao, Pingping Zheng, Tianhao Dong, Lianghuan Wei, Haifei Wu, Jianxiao Si
Summary: In this paper, Mg3Bi2 films were prepared on glass substrate using magnetron sputtering, and the phase composition and thermoelectric properties of the films were investigated with different atomic ratios. The films displayed a metastable cubic phase and high conductivity when the atomic ratio exceeded stoichiometry.
Article
Materials Science, Multidisciplinary
I. V. Uimanov, D. L. Shmelev, S. A. Barengolts
Summary: A two-dimensional axisymmetric model has been developed to study the prebreakdown processes in a cathode microprotrusion under an external electric field. The simulation results show that electrohydrodynamic instability leads to the formation of a nanometer-sized conical protrusion on the microprotrusion tip, significantly accelerating the heating process.
Article
Materials Science, Multidisciplinary
Weilun Zhang, Di Yang, Feng Gong, Yongjun Chen, Tian Chen, Zhiwen Xie, Sirui Yang
Summary: A novel Pt doping method was designed to improve the thermal stability of CrWN coating. The doping of Pt atoms effectively blocks the coherent growth of the grains and creates a significant mixing effect, resulting in a smooth surface with uniform element distribution.
Article
Materials Science, Multidisciplinary
Xiaoye Wang, Xiaoguang Yang, Wenna Du, Tao Yang
Summary: In this study, the effects of multiple growth parameters on self-catalyzed growth of InAs/GaSb axial heterostructured nanowires on Si substrate by MOCVD were investigated. It was found that the growth temperature and switching time have significant influences on the nanowire growth.
Article
Materials Science, Multidisciplinary
Weizhong Cui, Yan Zhao, Can Cui, Xing Liu, Beili Pang, Jianguang Feng, Hongzhou Dong, Liyan Yu, Lifeng Dong
Summary: This study introduces Co2+ cations into Cs2AgBiBr6 film to improve its quality, grain size, and conductivity, resulting in enhanced solar cell efficiency.
Article
Materials Science, Multidisciplinary
Jian Wang, Ke Yang, Xianming Cheng, Yalin Lu, Ganghui Wu, Yang Zhang, Yun Kan
Summary: The corrosion behavior and microstructural evolution of Sc microalloyed Al-3.2Cu-1.5Li alloys were investigated in detail. The microstructural results showed higher levels of dislocations density in the Sc microalloyed sample, which resulted in significantly refined grains and T1 precipitates. Microalloying with Sc changed the corrosion mode of the alloy and localized corrosion was found to occur preferentially at the subgrain within unrecrystallized grains with high grain stored energy.
Article
Materials Science, Multidisciplinary
Weifeng Liu, Na Liu, Kaiqiang Song, Meiqin Zeng, Zhongchen Lu
Summary: Monoclinic WO3 prepared through plasma milling exhibits higher photocatalytic activity due to its higher surface area, increased oxygen vacancies, and defects.