It is known that exposed surface determines material’s performance.WO3 is widely used in gas sensing and its working surface is proposed to control its sensitivity.However,the working surface,or most exposed surface ...It is known that exposed surface determines material’s performance.WO3 is widely used in gas sensing and its working surface is proposed to control its sensitivity.However,the working surface,or most exposed surface with detailed surface structure remain unclear.In this paper,DFT calculation confirmed that oxygen vacancy O-terminated surface is the most exposed hexagonal WO3(001)surface,judging from competitive adsorption of CO and O2,working surface determination for CO sensing and comparison of oxygen vacancy formation ene rgies on different h-WO3(001)surfaces.It is found that DFT can be a useful alternate for exposed surface determination.Our results provide new perspectives and performance explanations for material research.展开更多
.A non-intrusive reduced order model(ROM)that combines a proper orthogonal decomposition(POD)and an artificial neural network(ANN)is primarily studied to investigate the applicability of the proposed ROM in recovering....A non-intrusive reduced order model(ROM)that combines a proper orthogonal decomposition(POD)and an artificial neural network(ANN)is primarily studied to investigate the applicability of the proposed ROM in recovering the solutions with shocks and strong gradients accurately and resolving fine-scale structures efficiently for hyperbolic conservation laws.Its accuracy is demonstrated by solving a high-dimensional parametrized ODE and the one-dimensional viscous Burgers’equation with a parameterized diffusion coefficient.The two-dimensional singlemode Rayleigh-Taylor instability(RTI),where the amplitude of the small perturbation and time are considered as free parameters,is also simulated.An adaptive sampling method in time during the linear regime of the RTI is designed to reduce the number of snapshots required for POD and the training of ANN.The extensive numerical results show that the ROM can achieve an acceptable accuracy with improved efficiency in comparison with the standard full order method.展开更多
基金supported by National Natural Science Foundation of China(Nos.61971252,20703027)Excellent Youth Fund of Shandong Province(No.ZR201709200070)+2 种基金Foundation of Shandong Educational Committee(No.J09LB06)Shandong excellent young scientist research award fund(No.BS2011NJ004)open project of Shanghai Key Laboratory of Rare Earth Functional Materials。
文摘It is known that exposed surface determines material’s performance.WO3 is widely used in gas sensing and its working surface is proposed to control its sensitivity.However,the working surface,or most exposed surface with detailed surface structure remain unclear.In this paper,DFT calculation confirmed that oxygen vacancy O-terminated surface is the most exposed hexagonal WO3(001)surface,judging from competitive adsorption of CO and O2,working surface determination for CO sensing and comparison of oxygen vacancy formation ene rgies on different h-WO3(001)surfaces.It is found that DFT can be a useful alternate for exposed surface determination.Our results provide new perspectives and performance explanations for material research.
基金funding support of this research by the National Natural Science Foundation of China(11871443)Shandong Provincial Qingchuang Science and Technology Project(2019KJI002)the Ocean University of China for providing the startup funding(201712011)that is used in supporting this work.
文摘.A non-intrusive reduced order model(ROM)that combines a proper orthogonal decomposition(POD)and an artificial neural network(ANN)is primarily studied to investigate the applicability of the proposed ROM in recovering the solutions with shocks and strong gradients accurately and resolving fine-scale structures efficiently for hyperbolic conservation laws.Its accuracy is demonstrated by solving a high-dimensional parametrized ODE and the one-dimensional viscous Burgers’equation with a parameterized diffusion coefficient.The two-dimensional singlemode Rayleigh-Taylor instability(RTI),where the amplitude of the small perturbation and time are considered as free parameters,is also simulated.An adaptive sampling method in time during the linear regime of the RTI is designed to reduce the number of snapshots required for POD and the training of ANN.The extensive numerical results show that the ROM can achieve an acceptable accuracy with improved efficiency in comparison with the standard full order method.
