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“常理与常形”——通过苏轼绘画理论看传统中国画中的真实性
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作者 吴菡 《艺术科技》 2023年第2期120-122,共3页
苏轼对传统中国画的影响举足轻重,他对绘画有很多见解,比如倡导诗画一律、作画要抒发自己的真实情感等,其中对于绘画“常理与常形”的论述更是指明了传统中国画中的真实性。文章分析“常理”与“常形”的关系,探讨艺术家对事物内在规律... 苏轼对传统中国画的影响举足轻重,他对绘画有很多见解,比如倡导诗画一律、作画要抒发自己的真实情感等,其中对于绘画“常理与常形”的论述更是指明了传统中国画中的真实性。文章分析“常理”与“常形”的关系,探讨艺术家对事物内在规律的表现对传统中国画真实性的影响。 展开更多
关键词 苏轼 宋代 “常理” “常形” 真实性 传统中国画
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Theoretical Study on Decomposition of CF3OH Catalyzed by Water Dimer and Ammonia 被引量:2
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作者 龙波 谭兴凤 +2 位作者 隆正文 任达森 张为俊 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第1期16-21,I0003,共7页
The G3 and CBS-QB3 theoretical methods are employed to study the decomposition of CF3OH into FCFO and HF by water, water dimmer, and ammonia. The decomposition of CF3OH into FCFO and HF is unlikely to occur in the atm... The G3 and CBS-QB3 theoretical methods are employed to study the decomposition of CF3OH into FCFO and HF by water, water dimmer, and ammonia. The decomposition of CF3OH into FCFO and HF is unlikely to occur in the atmosphere due to the high activated energy of 88.7 k J/mol at the G3 level of theory. However, the computed results predict that the barrier for unimolecular decomposition of CF3OH is decreased to 25.1 kJ/mol from 188.7 k J/mol with the aid of NH3 at the G3 level of theory, which shows that the ammonia play a strong catalytic effect on the split of CF3OH. In addition, the calculated rate constants show that the decomposition of CF3OH by NH3 is faster than those of H2O and the water dimmer by 10^9 and 10^5 times respectively. The rate constants combined with the corresponding concentrations of these species demonstrate that the reaction CF3OH with NH3 via TS4 is of great importance for the decomposition of CF3OH in the atmosphere. 展开更多
关键词 CF3OH AMMONIA Quantum chemical calculation Rate constant Reaction mechanism
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Electrophysiologic-electropharmacologic Method for Evaluating the Effects of Antagonizing Ventricular Tachyarrhythmic Drugs 被引量:3
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作者 郭治彬 李青 +1 位作者 曹宏宇 徐智 《Journal of Chinese Pharmaceutical Sciences》 CAS 2002年第1期46-50,共5页
Objective To establish a canine model of electrophysiologic - electropharmacology as assessed by programmed electrical stimulation (PES),and to observe the electrophysiologic effects of Procainamide(PA) on normal and... Objective To establish a canine model of electrophysiologic - electropharmacology as assessed by programmed electrical stimulation (PES),and to observe the electrophysiologic effects of Procainamide(PA) on normal and ischemic myocardium in case of ischemic ventricular tachyarrhythmia in this model. Methods A ishemic ventricular tachyarrhythmias canine model was established in open-chest dogs subjected to programmed electrical stimulation(PES)for 5-8 days after acute myocardial infarction. The electrophysiologic effects of procainamide were observed in this model. With routine methods of PES,ventricular tachycardia(VT) and ventricular fibrillation (VF) could be reproducibly initiated. Results Procainamide distinctly lengthened the QTc interval (P【0.01) and effective refractory period(ERP) of normal and ischemic ventricular myocardium(NERP and IERP) respectively (P【0.01), decreased the dispersion of ERP in ischemic myocardium and the dispersion of ERP in left ventricle (P【0.01), and increased the diastolic excitability threshold of normal and ischemic ventricular myocardium remarkably (P【0.01). Procainamide effectively prevented the PES-induced VT or VF (P【0.05) and ischemia-induced VF (P【0.05). Conclusion The results indicated that PES-induced VT/VF were highly reproducible and reliable, this canine model is a worthy and reliable one, procainamide may be effective in preventing the onset of VT and VF after myocardial ischemic damage, and deserves further attention as an antifibrillatory agent. 展开更多
关键词 PROCAINAMIDE ARRHYTHMIA Ischemic ELECTROPHYSIOLOGY Myocardial infarction
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Video-based urban expressway traffic measurement and performance monitoring 被引量:7
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作者 蔡英凤 王海 张为公 《Journal of Southeast University(English Edition)》 EI CAS 2011年第2期164-168,共5页
This paper presents an urban expressway video surveillance and monitoring system for traffic flow measurement and abnormal performance detection. The proposed flow detection module collects traffic flow statistics in ... This paper presents an urban expressway video surveillance and monitoring system for traffic flow measurement and abnormal performance detection. The proposed flow detection module collects traffic flow statistics in real time by leveraging multi-vehicle tracking information. Based on these online statistics, road operating situations can be easily obtained. Using spatiotemporal trajectories, vehicle motion paths are encoded by hidden Markov models. With path division and parameter matching, abnormal performances containing extra low or high speed driving, illegal stopping and turning are detected in real scenes. The traffic surveillance approach is implemented and evaluated on a DM642 DSP-based embedded platform. Experimental results demonstrate that the proposed system is feasible for the detection of vehicle speed, vehicle counts and road efficiency, and it is effective for the monitoring of the aforementioned anomalies with low computational costs. 展开更多
关键词 multi-vehicle tracking flow analysis anomalydetection behavior understanding video surveillance andmonitoring (VSAM)
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First-principle calculations of ductile CeAg intermetallic compound 被引量:1
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作者 史耀君 杜宇雷 陈光 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2012年第3期654-660,共7页
The first-principle calculations were performed to investigate the structural,mechanical,electronic and thermal properties of the binary ductile intermetallic compound CeAg with B2(CsCl) structure.The calculated val... The first-principle calculations were performed to investigate the structural,mechanical,electronic and thermal properties of the binary ductile intermetallic compound CeAg with B2(CsCl) structure.The calculated value of lattice constant a0 for CeAg with generalized gradient approximation is 3.713-,which is in better agreement with experimental data than local spin density approximation.The negative energy of formation implies that CeAg with B2 structure is thermodynamically stable phase.The greater separation between the d bands of Ce and Ag results in weaker bond hybridization of Ce d—Ag d,which prevents formation of directional covalent bonding.The three independent elastic constants(C11,C12 and C44) are derived and the bulk modulus,shear modulus,elastic modulus,anisotropy factor,and Poisson ratio are determined to be 57.6 GPa,15.8 GPa,43.4 GPa,3.15 and 0.374,respectively.The elastic constants meet all the mechanical stability criteria.The value of Pugh's criterion is 3.65.The ductility of CeAg is predicted if Pugh's criterion is greater than 1.75.Furthermore,the variations of volume,bulk modulus,heat capacity,and thermal expansion coefficient with temperature and/or pressure were calculated and discussed. 展开更多
关键词 CeAg FIRST-PRINCIPLE elastic constant thermodynamic property
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3D electrical resistivity inversion using prior spatial shape constraints 被引量:8
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作者 李术才 聂利超 +4 位作者 刘斌 宋杰 刘征宇 苏茂鑫 徐磊 《Applied Geophysics》 SCIE CSCD 2013年第4期361-372,510,共13页
To minimize the number of solutions in 3D resistivity inversion, an inherent problem in inversion, the amount of data considered have to be large and prior constraints need to be applied. Geological and geophysical da... To minimize the number of solutions in 3D resistivity inversion, an inherent problem in inversion, the amount of data considered have to be large and prior constraints need to be applied. Geological and geophysical data regarding the extent of a geological anomaly are important prior information. We propose the use of shape constraints in 3D electrical resistivity inversion, Three weighted orthogonal vectors (a normal and two tangent vectors) were used to control the resistivity differences at the boundaries of the anomaly. The spatial shape of the anomaly and the constraints on the boundaries of the anomaly are thus established. We incorporated the spatial shape constraints in the objective function of the 3D resistivity inversion and constructed the 3D resistivity inversion equation with spatial shape constraints. Subsequently, we used numerical modeling based on prior spatial shape data to constrain the direction vectors and weights of the 3D resistivity inversion. We established a reasonable range between the direction vectors and weights, and verified the feasibility and effectiveness of using spatial shape prior constraints in reducing excessive structures and the number of solutions. We applied the prior spatially shape-constrained inversion method to locate the aquifer at the Guangzhou subway. The spatial shape constraints were taken from ground penetrating radar data. The inversion results for the location and shape of the aquifer agree well with drilling data, and the number of inversion solutions is significantly reduced. 展开更多
关键词 electrical resistivity INVERSION prior spatial constraints direction vector GEOPHYSICS geotechnical engineering.
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Normalized edge detection, and the horizontal extent and depth of geophysical anomalies 被引量:2
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作者 李丽丽 韩立国 黄大年 《Applied Geophysics》 SCIE CSCD 2014年第2期149-157,252,253,共11页
Edge detection is an image processing technique for finding the boundaries of objects within images. It is typically used to interpret gravity and magnetic data, and find the horizontal boundaries of geological bodies... Edge detection is an image processing technique for finding the boundaries of objects within images. It is typically used to interpret gravity and magnetic data, and find the horizontal boundaries of geological bodies. Large deviations between model and true edges are common because of the interference of depth and errors in computing the derivatives; thus, edge detection methods cannot provide information about the depth of the source. To simultaneously obtain the horizontal extent and depth of geophysical anomalies, we use normalized edge detection filters, which normalize the edge detection function at different depths, and the maxima that correspond to the location of the source. The errors between model and actual edges are minimized as the depth of the source decreases and the normalized edge detection method recognizes the extent of the source based on the maxima, allowing for reliable model results. We demonstrate the applicability of the normalized edge detection filters in defining the horizontal extent and depth using synthetic and actual aeromagnetic data. 展开更多
关键词 geophysical anomalies normalized edge detection normalized total horizontal derivative regularization tilt angle theta map
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Approach to evaluating exception handling of programs
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作者 姜淑娟 徐宝文 《Journal of Southeast University(English Edition)》 EI CAS 2007年第4期524-528,共5页
To solve the problems that the exception handling code is hard to test and maintain and that it affects the robustness and reliability of software, a method for evaluating the exception handling of programs is present... To solve the problems that the exception handling code is hard to test and maintain and that it affects the robustness and reliability of software, a method for evaluating the exception handling of programs is presented. The exception propagation graph (EPG) that describes the large programs with exception handling constructs is proposed by simplifying the control flow graph and it is applied to a case to verify its validity. According to the EPG, the exception handling code that never executes is identified; the points that are the most critical to controlling exception propagation are found; and the irrational exception handling code is corrected. The constructing algorithm for the EPG is given; thus, this provides a basis for automatically constructing the EPG and automatically correcting the irrational exception handling code. 展开更多
关键词 software robustness exception handling exception propagation evaluating program control flow graph
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Electrophysiologic Effects of Sophoridine on a Canine Model of Ischemic Ventricular Tachyarrhythmias
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作者 郭治彬 曹宏宇 +1 位作者 徐智 李青 《Journal of Chinese Pharmaceutical Sciences》 CAS 1996年第2期74-80,共7页
A canine model of ischemic ventricular tachyarrhythmias was established in open-chest dogs subjected to programmed electrical stimulation (PES) for 5 ̄8 days after acute myocardial infarction. The electrophysiologic e... A canine model of ischemic ventricular tachyarrhythmias was established in open-chest dogs subjected to programmed electrical stimulation (PES) for 5 ̄8 days after acute myocardial infarction. The electrophysiologic effects of sophoridine (Sop) and procainamide (PA) were observed in this canine model. With routine methods of PES, ventricular tachycardia (VT) and ventricular fibrilation (VF) could be reproducibly initiated in this model. Both drugs distinctly lengthened the QTc interval ( P <0.01) and the effective refractory period (ERP) in normal and ischemic ventricular myocardium ( P <0.01), decreased the dispersion of ERP in ischemic myocardium and the dispersion of ERP in left ventricle (P <0.05), and increased the diastolic excitability threshold of normal and ischemic ventricular myocardium remarkably ( P <0.01). Both drugs effectively prevented the PES-induced VT or VF and ischemia-induced VF ( P <0.05). The results indicated that this canine model is a good and reliable one, sophoridine and procainamide may be effective in preventing the onset of reentrant ventricular tachyarrhythmias after myocardial ischemic damage. 展开更多
关键词 SOPHORIDINE PROCAINAMIDE ARRHYTHMIA ISCHEMIC ELECTROPHYSIOLOGY Myocardial infarction
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A NOTE ON CONDITIONAL IMPLICATION
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作者 朱朝晖 李斌 +1 位作者 陈世福 朱梧槚 《Transactions of Nanjing University of Aeronautics and Astronautics》 EI 2001年第1期41-46,共6页
It is well known that there exists a tight connection between nonmonotonic reasoning and conditional implication. Many researchers have investigated it from various angles. Among th em, C.Boutilier and P.Lamarre hav... It is well known that there exists a tight connection between nonmonotonic reasoning and conditional implication. Many researchers have investigated it from various angles. Among th em, C.Boutilier and P.Lamarre have shown that some conditional implication may b e regarded as the homology of different nonmonotonic consequence relations. In t his paper, based on the plausibility space introduced by Friedman and Halpern, w e characterize the condition logic in which conditional implication is nonmonoto nic, and this result characterizes the conditional implication which may be rega rded as the corresponding object in Meta language for nonmonotonic inference rel ations. 展开更多
关键词 commonsense reasoning artifical intelligence knowledge representation nonmonotonic logic conditiona l logic
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Triterpenes and Other Constituents from Rhaponticum uniflorum 被引量:1
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作者 张永红 王文 +1 位作者 汪涛 汪汉卿 《Journal of Chinese Pharmaceutical Sciences》 CAS 2001年第3期113-114,共2页
From the roots of Rhaponticum uniflorum a new triterpene was isolated together with ursolic acid(2), 3-oxo-19a-hydroxyurs-12-en-28-oic acid (3), pomolic acid (4), 2a,3a,19a-trihydroxyurs-12-en-28-oic acid (5), arctic ... From the roots of Rhaponticum uniflorum a new triterpene was isolated together with ursolic acid(2), 3-oxo-19a-hydroxyurs-12-en-28-oic acid (3), pomolic acid (4), 2a,3a,19a-trihydroxyurs-12-en-28-oic acid (5), arctic acid (6), catechin (7) and b-sitosterol (8). The structure of the new compound was elucidated as 2a,3a,19a,25-tetrahydroxyurs-12-en-23,28-dioic acid (1) on the basis of spectral and chemical methods. 展开更多
关键词 Rhaponticum uniflorum COMPOSITAE Ttriterpene
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EXPERIMENTAL STUDY ON DARCY′S LAW IN HELE-SHAW CELLS 被引量:1
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作者 孙建红 许金造 《Transactions of Nanjing University of Aeronautics and Astronautics》 EI 2003年第2期134-139,共6页
The basic physics of unsteady Hele-Shaw flow at high Reynolds numbers is mainly studied by an experimental measurement. In order to confirm the Darcy′s law in Hele-Shaw cell, since there is an analogy between flow in... The basic physics of unsteady Hele-Shaw flow at high Reynolds numbers is mainly studied by an experimental measurement. In order to confirm the Darcy′s law in Hele-Shaw cell, since there is an analogy between flow in cells and that in porous media, progressive water waves are utilized to build an unsteady flow in a Hele-Shaw cell, and which complex wave number is measured by a wave height gauge. Meanwhile, theoretical analyses are used to compare with experimental data. Result shows Darcy′s Law is not exactly correct for unsteady Hele-Shaw flows, and it is expected to conduct a modified Darcy′s Law. 展开更多
关键词 Hele-Shaw cell surface water wave Darcy′s law
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Coherence of wind pressure on domes 被引量:3
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作者 尼尼昂 叶继红 《Journal of Southeast University(English Edition)》 EI CAS 2010年第1期100-106,共7页
The concept of the coherence function is adopted to find the wind pressure correlation of two points on domes of different rise-span ratios. The pressure measurements are made on the dome roof models by the wind tunne... The concept of the coherence function is adopted to find the wind pressure correlation of two points on domes of different rise-span ratios. The pressure measurements are made on the dome roof models by the wind tunnel test. The coherence functions for different separation distances at several directions of the domes from different wind directions are examined. The results show that there is a strong correlation for two adjacent points at low frequency, but not for non-adjacent points. The coherence of the wind pressure increases with the decrease in the separation distance. Moreover, the coherence of the wind pressure is in the strongest correlation on the along-wind direction at the same separation, but the lowest correlation is on the cross-wind direction. The detailed derivation of the proposed exponential coherence model of the wind pressure from experimental data is also discussed. It is found that the proposed exponential coherence model can be appropriate, especially, for small separations and the change in the directions on domes. Based on the quasi-steady theory, the relationship between the wind pressure and the wind velocity on the basis of the coherence model is also examined. The coherence observed between the wind pressure and the wind velocity is not adequately predicted by the quasi-steady theory. 展开更多
关键词 DOMES coherence of wind pressure exponential coherence model of wind pressure quasi-steady theory
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Antiarrhythmic Efficacy of Neferine Assessed by Programmed Electrical Stimulation in a Canine Model of Electropharmacology 被引量:6
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作者 郭治彬 李青 +1 位作者 曹宏宇 徐智 《Journal of Chinese Pharmaceutical Sciences》 CAS 2002年第2期35-42,共8页
An ishemic ventricular tachyarrhythmias canine model was established in open-chest dogs subjected to programmed electrical stimulation (PES)for 5-8 days after acute myocardial infarction. The electrophysiologic effect... An ishemic ventricular tachyarrhythmias canine model was established in open-chest dogs subjected to programmed electrical stimulation (PES)for 5-8 days after acute myocardial infarction. The electrophysiologic effects of neferine (Nef) and procainamide (PA) were observed in this model. With routine methods of PES,ventricular tachycardia (VT)and ventricular fibrillation (VF) could be reproducibly initiated. Both drugs lengthened the QTc interval (P【0.01) and effective refractory period(ERP)of normal and ischemic ventricular myocardia (NERP and IERP) respectively (P【0.01), decreased the dispersion of ERP in ischemic myocardium and the dispersion of ERP in left ventricle (P【0.01), and increased the diastolic excitability threshold of normal and ischemic ventricular myocardia (P【0.01). The two compounds prevented the PES-induced VT or VF (Nef group P【0.01, PA group P【0.05) and ischemia-induced VF (P【0.05). The results indicated that neferine and procainamide may be effective in preventing the onset of reentrant ventricular tachyarrhythmias after myocardial ischemic damage in dogs. 展开更多
关键词 NEFERINE PROCAINAMIDE ARRHYTHMIA Ischemic ELECTROPHYSIOLOGY Myocardial infarction CANINE
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Theoretical Study on Mechanism and Kinetics of Reaction of O(^3p) with Propane 被引量:1
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作者 荆富强 曹剑炜 +3 位作者 刘小君 胡煜峰 马海涛 边文生 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2016年第4期430-436,I0001,共8页
The reaction of C3H8+O(^3p)→C3HT+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geo... The reaction of C3H8+O(^3p)→C3HT+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geometry optimization is performed using the unrestricted second-order Moller-Plesset perturbation method and the single-point energy is computed us- ing the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations method. Results indicate that the main reaction channel is C3Hs+O(^3p)→i- C3HT+OH. Based upon the ab initio data, thermal rate constants are calculated using the variational transition state theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in better agreement with experiments than those reported in previous theoretical studies, and the branching ratios of the reaction are also calculated in the present work. Furthermore, the isotope effects of the title reaction are calculated and discussed. The present work reveals the reaction mechanism of hydrogenabstraction from propane involving reaction channel competitions is helpful for the understanding of propane combustion. 展开更多
关键词 Reaction mechanism Thermal rate constant Variational transition state theory Isotope effect
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Theoretical Study on Dissociation Mechanisms of Di-ethyl Berylliums and Di-t-butyl Berylliums
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作者 孟令彪 赵妍 +3 位作者 张吉强 张继成 莫卫东 汪卓 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2014年第2期168-174,I0003,共8页
The potential energy surfaces (PES) of unimolecular dissociation reactions for di-ethyl beryl- lium and di-t-butyl beryllium are investigated by B3LYP, CCSD(T), and G3B3 approaches. Possible reaction pathways thro... The potential energy surfaces (PES) of unimolecular dissociation reactions for di-ethyl beryl- lium and di-t-butyl beryllium are investigated by B3LYP, CCSD(T), and G3B3 approaches. Possible reaction pathways through either the radical or transition state (TS) of the molecules are considered. The geometries, vibrational frequencies and relative energies for various sta- tionary points are determined. From the study of energetics, the TS pathways arising from concerted molecular eliminations are indicated to be the main dissociation pathways for both molecules. The PES differences of the dissociation reactions are investigated. The activation energies and rate constants will be helpful for investigating the predictive ability of the reaction in further theoretical and experimental research. 展开更多
关键词 Di-t-butyl beryllium Dissociation reaction Transition state Rate constant G3B3 theory
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Decomposition of the Unsteady Wave Patterns for Bessho form Translating-Pulsating Source Green Function 被引量:3
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作者 XIAO Wenbin DONG Wencai 《Journal of Ocean University of China》 SCIE CAS 2014年第5期771-776,共6页
In order to interpret the physical feature of Bessho form translating-pulsating source Green function, the phase function is extracted from the integral representation and stationary-phase analysis is carried out in t... In order to interpret the physical feature of Bessho form translating-pulsating source Green function, the phase function is extracted from the integral representation and stationary-phase analysis is carried out in this paper. The complex characteristics of the integral variable and segmentation of the integral intervals are discussed in m complex plane. In θ space, the interval [-π/2+φ,-π/2+φ-iε] is dominant in the near-field flow, and there is a one-to-one correspondence between the real intervals in m space and the unsteady wave patterns in far field. If 4τ>1(τ is the Brard number), there are three kinds of propagation wave patterns such as ring-fan wave pattern, fan wave pattern and inner V wave pattern, and if 0<4τ<1, a ring wave pattern, an outer V and inner V wave pattern are presented in far field. The ring-fan or ring wave pattern corresponds to the interval [-π+α,-π/2+φ] for integral terms about k2, and the fan or outer V wave pattern and inner V wave pattern correspond to [-π+α,-π/2) and(-π/2,-π/2+φ] respectively for terms about k1. Numerical result shows that it is beneficial to decompose the unsteady wave patterns under the condition of τ≠0 by converting the integral variable θ to m. In addition, the constant-phase curve equations are derived when the source is performing only pulsating or translating. 展开更多
关键词 translating-pulsating source unsteady wave patterns stationary-phase analysis near-field flow component wave component
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Investigation on Non-covalent Complexes of Cyclodextrins with Li+ in Gas Phase by Mass Spectrometry
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作者 何小丹 魏王慧 +2 位作者 储艳秋 刘智攀 丁传凡 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2013年第3期287-294,I0003,共9页
To investigate the non-covalent interaction between cyclodextrins (CD) and lithium ion, a stoichiometry of α-CD, β-CD, heptakis(2,6-di-O-methyl)-β-CD (DM-β-CD), or heptakis(2,3,6-tri-O-methyl)-β-CD (TM-... To investigate the non-covalent interaction between cyclodextrins (CD) and lithium ion, a stoichiometry of α-CD, β-CD, heptakis(2,6-di-O-methyl)-β-CD (DM-β-CD), or heptakis(2,3,6-tri-O-methyl)-β-CD (TM-β-CD) was mixed with lithium salt, respectively, and then incubated at room temperature for 10 min to reach the equilibrium. In posi- tive mode, the electrospray ionization mass spectrometry (ESI-MS) results demonstrated that lithium ion can conjugate to α-, β-, DM-β- or TM-β-CD and form 1:1 stoichiometric non-covalent complexes. The binding of the complexes was further confirmed by collision- induced dissociation. The dissociation constants Kdl of four complexes (Li+α-CD, Li+β- CD, Li+DM-β-CD, and Li+TM-β-CD) were determined by mass spectrometric titration. The results showed Kdl were 18.7, 26.7, 33.6, 30.5 μmol/L for the complexes of Li+ with α-CD, β-CD, DM-β-CD, and TM-β-CD, respectively. Kdl for the Li+ complexes of/3-CD is smaller than that of DM-β-CD due to its steric effect of the partial substituted -CH3. The Kdl for the Li+ complexes of DM-β-CD is nearly in agreement with that of TM-β-CD, indicating Li+ is more likely to locate in the small rim of DM-β-CD's hydrophobic cavity. The DFT results showed through electrostatic interaction, one Li+ can strongly conjugate to four neighboring oxygen atoms. For the (α-CD+Li)+ complex, one Li+ may also situate the small rim of α-CD's hydrophobic cavity to form a non-specific host-guest complex. 展开更多
关键词 Non-covalent complex Lithium ion CYCLODEXTRIN Dissociation constant MASSSPECTROMETRY Density functional theory calculation
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Specific Heat and Charge Density of Quasi-One-Dimensional Interchain Coupling Organic Ferromagnets 被引量:2
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作者 WANG Zhong-Long YAO Kai-Lun 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第12期1435-1438,共4页
On the basis of a generalized SSH model, an organic polymer ferromagnet theory is proposed at the finite temperature in the self-consistent mean field approximation, and the specific heat and charge density of the qua... On the basis of a generalized SSH model, an organic polymer ferromagnet theory is proposed at the finite temperature in the self-consistent mean field approximation, and the specific heat and charge density of the quasione-dimensional interehain coupling organic ferromagnets are presented. We find that an obvious feature is to present itself the round peak for the specific heat with the temperature. This indicates unambiguously the presence of the phase transition in the system. The transition temperature plays down with increasing of the interchain coupling t2 or decreasing of the electron repulsion u. The curves of charge density with the temperature debase monotonously. This result illustrates that the higher the temperature is, the more electrons are excited. 展开更多
关键词 specific heat charge density organic ferromagnets
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Theoretical Study on Gas Phase Reactions of OH Hydrogen-Abstraction from Formyl Fluoride with Different Catalysts
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作者 王定美 隆正文 +2 位作者 谭兴凤 龙波 张为俊 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2016年第3期325-334,I0001,共11页
The mechanisms and kinetics of the gas phase reactions that the hydrogen atom in formyl fluoride (FCHO) abstracted by OH in the presence of water, formic acid (FA), or sulfuric acid (SA) are theoretically invest... The mechanisms and kinetics of the gas phase reactions that the hydrogen atom in formyl fluoride (FCHO) abstracted by OH in the presence of water, formic acid (FA), or sulfuric acid (SA) are theoretically investigated at the CCSD(T)/6-311++G(3df, 3pd)//MO6-2X/6- 311++G(3df, 3pd) level of theory. The calculated results show that the barriers of the transition states involving catalysts are lowered to -2.89, -6.25, and -7.76 kcal/mol from 3.64 kcal/mol with respect to the separate reactants, respectively, which reflects that those catalysts play an important role in reducing the barrier of the hydrogen abstraction reaction of FCHO with OH. Additionally, using conventional transition state theory with Eckart tun- neling correction, the kinetic data demonstrate that the entrance channel X…FCHO+OH (X=H2O, FA, or SA) is significantly more favorable than the pathway X…OH+FCHO. More- over, the rate constants of the reactions of FCHO with OH radical with H2O, FA, or SA introduced are computed to be smaller than that of the naked OH+FCHO reaction because the concentration of the formed X…FCHO or X…OH complex is quite low in the atmosphere. 展开更多
关键词 Formyl fluoride Hydrogen abstraction Reaction mechanisms Rate constants
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