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Potential energy surfaces for low-lying electronic states of SO_2

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Science china Chemistry 2006年第4期49卷 289-295页

作者： LI Anyang1, SUO Bing2, WEN Zhenyi2 & WANG Yubin2 1. Shanxi Key Laboratory of Physico-inorganic Chemistry, Department of Chemistry, northwest university, xi’an 710069, china 2. Institute of modern physics, northwest university, xi’an 710069, china Shanxi Key Laboratory of Physico-inorganic Chemistry Department of Chemistry Northwest University Xi’an China Institute of modern physics Northwest University Xi’an China

The potential energy surfaces for the nine low-lying electronic states of SO2 have been constructed by using the multi-reference second order perturbation theory (MRPT2) with the basis set cc-pVTZ. The optimized geometries and the adiabatic excitation energies of these states are in good agreement with experiments and previous calculations. The crossings and avoided crossings dis- played in the potential energy surfaces are expounded.

关键词： cross of PES, MRPT2, SO2 (sulfur dioxide).

Pairwise entanglement and local polarization of Heisenberg model

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Science china(physics,Mechanics & Astronomy) 2008年第10期51卷 1515-1522页

作者： xi xiaoQiang1,2, ZHANG Tao3, YUE RuiHong3,4 & LIU WuMing2 1 Department of Applied Mathematics and physics, xi’an Institute of Post and Telecommunications, xi’an 710061, china 2 Beijing National Laboratory for Condensed Matter physics, Institute of physics, Chinese Academy of Sciences, Beijing 100080, china 3 Institute of modern physics, northwest university, xi’an 710069, china 4 Department of physics, Ningbo university, Ningbo 315211, china Department of Applied Mathematics and physics Xi’an Institute of Post and Telecommunications Xi’an China Beijing National Laboratory for Condensed Matter physics Institute of Physics Chinese Academy of Sciences Beijing China Institute of modern physics Northwest University Xi’an China Department of physics Ningbo University Ningbo China

The characteristics of pairwise entanglement and local polarization (LP) are dis-cussed by studying the ground state (states) of the Heisenberg XX model. The re-sults show that: the ground state (states) is (are) composed of the micro states with the minimal polarization (0 for even qubit and 1/2 for odd qubit); LP and the prob-ability of the micro state have an intimate relation, i.e. the stronger the LP, the smaller the probability, and the same LP corresponds to the same probability; the pairwise entanglement of the ground state is the biggest in all eigenvectors. It is found that the pairwise entanglement is decreased by the state degeneracy and the system size. The concurrence approaches a fixed value of about 0.3412 (for odd-qubit chain) or 0.3491 (for even-qubit chain) if the qubit number is large enough.

关键词： Heisenberg XX model local polarization pairwise entanglement

Classification and Functional Separable Solutions to Extended Nonlinear Wave Equations

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Communications in Theoretical physics 2005年第10期44卷 589-596页

作者： ZHANG Shun--Li LOU Sen--Yue QU Chang--Zheng YUE Rui--Hong Institute of modern physics, northwest university, xi'an 710069, china Department of Mathematics, northwest university, xi'an 710069, china Center of Nonlinear Science, Ningbo university, Ningbo 315211, china Department of physics, Shanghai Jiao Tong university, Shanghai 200030, china Institute of modern physics Northwest University Xi'an 710069 China Department of Mathematics Northwest University Xi'an 710069 China Center of Nonlinear Science Ningbo University Ningbo 315211 China Department of physics Shanghai Jiao Tong University Shanghai 200030 China

The generalized conditional Symmetry approach is applied to study the variable separation of the extendedwave equations. Complete classification of those equations admitting functional separable solutions is obtained ... 详细信息

关键词： nonlinear wave equations functional separable solutions generalized conditional symmetry

Thermal decomposition of Pr[（C5H8NS2）3(C12H8N2)]

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Science china Chemistry 2005年第S1期48卷 83-87页

作者： GUO Pengjiang,JIAO Baojuan,CHEN Sanping,HU Rongzu,GAO Shengli & SHI Qizhen Department of Chemistry,northwest university Shaanxi Key Laboratory of Physico-lnorganic Chemistry,xi'an 710069,china Department of Mathematics,northwest university,xi'an 710069,china xi'an modern Chemistry Research Institute,xi'an 710065,china Shaanxi Key Laboratory of Physico-inorganic Chemistry Department of Chemistry Northwest University Xi'an 710069 China Department of Mathematics Northwest University Xi'an 710069 China xi'an modern Chemistry Research Institute Xi'an 710065 China

The thermal behavior of the complex Pr[(C5H8NS2)3(C12H8N2)] in a dry nitrogen flow was examined by TG-DTG analysis. The TG-DTG investigations indicated that Pr[(C5H8NS2)3-(C12H8N2)] was decomposed into Pr2S3 and deposited carbon in one step where Pr2S3 predominated in the final products. The results of non-isothermal kinetic calculations showed that the decomposition stage was the random nucleation and subsequent growth mechanism (n = 2/3), the corresponding apparent activation energy ?was 115.89 kJ·mol-1 and the pre-expo-nential constant ln[A/s] was 7.8697. The empirical kinetics model equation was proposed as/(α) =3/2(1-α)[-ln(1-α)]1/*** X-ray powder diffraction patterns of the thermal decomposition products at 800℃under N2 atmosphere show that the product can be indexed to the cubic Pr2S3 phase. The transmission electron microscopy (TEM) of the final product reveals the particle appearance of a diameter within 40 nm. The experimental results show that the praseodymium sulfide nanocrystal can be prepared from thermal decomposition of Pr[(C5H8NS2)3(C12H8N2)].

关键词： Pr[(C5H8NS2)3(C12H8N2)] thermal analysis kinetics noncrystal characteristics

Invariant sets and solutions to the generalized thin film equation

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Science china Mathematics 2007年第6期50卷 875-886页

作者： Chang-zheng QU & Chun-rong ZHU Center for Nonlinear Studies, northwest university, xi’an 710069, china Department of Mathematics, northwest university, xi’an 710069, china Department of Mathematics, Anhui Normal university, Wuhu 241000, china Center for Nonlinear Studies Northwest University Xi’an China Department of Mathematics Northwest University Xi’an China Department of Mathematics Anhui Normal University Wuhu China

The invariant sets and the solutions of the 1+2-dimensional generalized thin film equation are discussed. It is shown that there exists a class of solutions to the equations, which are invariant with respect to the set $$E_0 = \{ u:u_x = v_x F(u),u_y = v_y F(u)\} ,$$ where v is a smooth function of variables x, y and F is a smooth function of u. This extends the results of Galaktionov (2001) and for the 1+1-dimensional nonlinear evolution equations.

关键词： thin film equation invariant set invariant solution rotation group scaling group 35K55 35K40 82C26

Optimal regulation of flexible loads in rural residential buildings considering mobile batteries:A case study in Shaanxi Province

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Building Simulation 2024年第7期17卷 1065-1083页

作者： xi Luo WenceShi School of Building Services Science and Engineering Xian University of Architecture and Technology(XAUAT)Xi'an 710055China State Key Laboratory of Green Building Xi'an 710055China

While the grid-connected capacity of rural household photovoltaics is increasing rapidly,achieving dynamic supply-demand matching despite fluctuations in solar energy is *** the rapid development of rural electrification,battery-powered technologies,such as electric vehicles and electric agricultural machinery,are becoming increasingly popular in rural *** this context,utilizing idle mobile batteries to assist in energy storage for rural residential buildings offers a new way to solve the problem of dynamic supply-demand *** this study,a field survey was conducted on several typical fruit-growing villages in the Central Shaanxi Plain in Shaanxi Province of *** rural households were selected to calculate the electricity loads of the residential buildings,with due consideration to the intervention of mobile *** the premise of installing 3 kW household photovoltaic systems in rural households,an economical efficiency-oriented model was built for the optimal regulation of flexible *** results were compared in the context of two patterns of electricity consumption,i.e.,unidirectional charging of mobile batteries from buildings and bidirectional charging and discharging between mobile batteries and *** bidirectional pattern significantly increased the photovoltaic consumption of typical rural households on various typical ***,during both scenarios of not implementing time-of-use and implementing time-of-use,the typical day of the winter slack farming season exhibited the best photovoltaic consumption effect among all types of typical ***,the bidirectional pattern also result in a significant increase in the annual electricity sales revenues for typical rural households.

关键词： demand-side response flexible load mobile battery household photovoltaics

DFT Thermodynamic Research of the Pyrolysis Mechanism of the Carbon Matrix PrecursorTol uene for Carbon Material

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Chemical Research in Chinese Universities 2001年第2期17卷 219-225页

作者： WANG Hui, YANG Hai-feng, RAN xin-quan WEN Zheng-yi and SHI Qi-zhen (Chemistry Department, modern physics Institute and, Key Laboratory of physics Inorganic Chemistry of Shan-xi Province, northwest university, xi’an 710069, P. R. china) 西北大学陕西西安 710069

Based on the experiments, the standard enthalpy△H■of the possible pyrolysis reactions of the carbon matrix precursor toluene was investigated by means of DFT method UB3LYP/ 3-21G *(based on semi-empirical method UAM1 and ab initio method UHF/3-21G*). The com- putation results with UB3LYP/3-21G* coincide with the experimental values well. Then, the mechanism for all types of the pyrolysis reactions of toluene was studied by UB3LYP/3-21G * The geometries of the reactant and the product radicals were optimized, meanwhile, the standard thermodynamic parameters of the pyrolysis reaction at different temperatures (298, 773, 843, 963 and 1 073 K) were calculated. The thermodynamic computation result shows that when the pyrolysis temperature of toluene is lower than 963 K, the reaction path supported by thermody- namics is that the C-H bond of the methyl on the benzene ring breaks and bitoluene form, while the temperature increases (about 1 073 K), the thermodynamic calculation result turns to support the reaction path producing phenyl radicals and methyl radicals. This mechanism is in accord with the experiments.

关键词： Carbon/carbon composites Toluene Pyrolysis mechanism UB3LYP/3-21G

Energy consumption simulations of rural residential buildings considering differences in energy use behavior among family members

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Building Simulation 2024年第8期17卷 1335-1358页

作者： xi Luo Lina Du School of Building Services Science and Engineering Xi'an University of Architecture and Technology(XAUAT)Xi'an 710055China State Key Laboratory of Green Building Xi'an 710055China

The“average occupant”methodology is widely used in energy consumption simulations of residential buildings;however,it fails to consider the differences in energy use behavior among family *** on a field survey on the Central Shaanxi Plain,to identify the energy use behavior patterns of typical families,a stochastic energy use behavior model considering differences in energy use behavior among family members was proposed,to improve the accuracy of energy consumption simulations of residential *** results indicated that the surveyed rural families could be classified into the following four types depending on specific energy use behavior patterns:families of one elderly couple,families of one middle-aged couple,families of one elderly couple and one child,and families of one couple and one ***,on typical summer days,the results of daily building energy consumption simulation obtained by the“average occupant”methodology were 25.39%and 28%lower than the simulation results obtained by the model proposed in this study for families of one elderly couple and families of one middle-aged couple,and 13.05%and 23.05%higher for families of one elderly couple and one child,and families of one couple and one *** typical winter days,for the four types of families,the results of daily building energy consumption simulation obtained by the“average occupant”methodology were 21.69%,10.84%,1.21%,and 8.39%lower than the simulation results obtained by the model proposed in this study,respectively.

关键词： typical energy use behavior pattern differences in occupant behavior building energy consumption simulation stochastic energy use behavior simulation

On the Mean Value Formula of Dedekind Sums

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Acta Mathematica Sinica,English Series 1999年第2期15卷 245-254页

作者： xiali He Wenpeng Zhang, Department of Mathematics, northwest university, xi’an 710069, P. R. china Department of Mathematics Northwest University Xi’an P. R. China

The main purpose of this paper is to use the mean value theorem of the Dirichlet L-function to study the distribution property of Dedekind sums, and to give a sharper mean value formula.

关键词： Dedekind sums Distribution of the mean value Asymptotic formula