Numerical solution of the three‐dimensional parabolic equation with an integral condition

Developement of numerical methods for obtaining approximate solutions to the three dimensional diffusion equation with an integral condition will be carried out. The numerical techniques discussed are based on the fully explicit (1,7) finite difference technique and the fully implicit (7,1) finite difference method and the (7,7) Crank‐Nicolson type finite difference formula. The new developed methods are tested on a problem. Truncation error analysis and numerical examples are used to illustrate the accuracy of the new algorithms. The results of numerical testing show that the numerical methods based on the finite difference techniques discussed in the present article produce good results. © 2002 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 18: 193–202, 2002; DOI 10.1002/num.1040     

碳纳米管阵列、捆束的三步升温工艺制备及其形貌与结构

使用结构简单的单温炉设备，通过三步升温热解二茂铁、三聚氰氨混合物方法，在二氧化硅、多晶陶瓷基底上分别合成了碳纳米管阵列、碳纳米管捆束.使用扫描电子显微镜、透射电子显微镜、电子能量损失谱和x射线光电子能谱对合成样品进行了结构和成分分析.结果显示：两种基底上合成的纳米管均为多壁纯碳管；生长于光滑二氧化硅表面的碳纳米管具有高度取向性和一致的外径，长度为10—40μm.碳纳米管采取催化剂顶端生长模式并展示出类杯状形貌；生长于粗糙多晶陶瓷表面的碳纳米管捆束随机取向，碳纳米管直径为15—80nm，长度在几百微米，展示 关键词： 碳纳米管 热解法 三步升温工艺     

Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

逼近严格伪压缩映象不动点的Ishikawa迭代程序

Let(X,‖·‖ ) be a Banach space.Let K be a nonempty closed,convex subset of Xand T∶K→K.Assume that T is Lipschitzian,i.e.there exists L>0 such that‖ T(x) -T(y)‖≤ L‖ x -y‖for all x,y∈K.Withoutloss of generality,assume that L≥ 1 .Assume also that T is strictly pseudocontractive.According to[1 ] this may be statedas:there exists k∈ (0 ,1 ) such that‖ x -y‖≤‖ x -y + r[(I -T -k I) x -(I -T -k I) y]‖for all r>0 and all x,y∈ K.Throughout,let N denote the set of positive in…     

Validation of an optimization procedure to improve low frequency characteristics of rooms

A set of experiments was carried out to validate an optimization procedure based on finite element method (FEM). The idea of the procedure, fully presented in previous edition of this journal [Zhu X, Zhu Z, Cheng J. Using optimized surface modifications to improve low frequency response in a room. Appl Acoust 2004;65:841-60], is to produce an optimal geometry modification on the wall for improving low frequency sound uniformity in small rooms. Four experimental models were set up with a scale of 1:5. One was modified according to the optimized result and the others were treated with no optimization consideration. Measured frequency responses of four rooms were compared with numerical results calculated by FEM models. The transient responses in these rooms were also measured and analyzed. The agreements between calculation and measurement are satisfactory though the discrepancies due to the uncertainty of acoustic behavior of the room boundaries remain. The optimization procedure has been supported by the results that the optimized room produces the flattest frequency response and also the most smooth energy decay within the frequency range studied. The reductions of response fluctuation have reached 4.3 dB for prediction and 2.6 dB for measurement, respectively.     

Zur Theorie der Chiralitätsfunktionen

The Algebraic Theory of Chirality Functions is derived by means of exclusively qualitative considerations. Hence, the significance of quantitative results is questionable. Moreover the construction of “Näherungsansätze” (”Approximation-Ansatz”), which may be interpreted as semiempirical methods, is achieved on the basis of plausibility and mathematical simplicity. Since physical arguments are not included, the consistency or inconsistency of “Näherungsansätze” with experimental results do not justify direct physical conclusions.     

New method for calculating the adsorption of noble gases on amorphous surfaces

A new approach to calculating the equilibrium characteristics of the adsorption of noble gases on the amorphous surfaces of adsorbents was developed and applied to the Ar−TiO₂(rutile) system. Intermolecular adsorbate-adsorbate interactions are taken into account for the nearest neighbors in the quasi-chemical approximation. The lattice energy parameters of all interactions of the model are determined from the Lennard-Jones potential (12-6). The formation of amorphous TiO₂(rutile) surface includes completion of the surface layers and partial removal of the surface oxygen ions. The quality of the amorphization procedure was confirmed by the experimentally measured heats and isotherms of adsorption of the system under study. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1109–1118, June, 1997.     

Preparation of cellulose samples for size-exclusion chromatography analyses in studies of paper degradation

Hydrolytic degradation of cellulose was shown to take place during the activation procedure in distilled water during the dissolution procedure of cellulose samples from papers for size-exclusion chromatography analyses in the lithium chloride-N,N-dimethylacetamide (DMAc) solution system. The use of dilute aqueous sodium hydroxide solution in the activation procedure prevents hydrolytic degradation of cellulose during the dissolution procedure, especially in the case of samples of aged papers with low pH. The use of the freeze-drying technique provides samples of cellulose ready-made for dissolution in lithium chloride-N,N-dimethylacetamide solution.     

Exact Fixed-node Quantum Monte Carlo： Self-optimizing Procedure

In this paper, a novel exact fixed-node quantum Monte Carlo (EFNQMC) algorithm was proposed, which is a self-optimizing and self-improving procedure. In contrast to the previous EFN-QMC method, the importance function of this method is optimized synchronistically in the diffusion procedure, but not be-fore beginning the EFNQMC computation. In order to optimize the importance function, the improved steepest descent tech-nique is used, in which the step size is automatically adjustable.The procedure is quasi-Newton type and converges super linear-ly. The present method also uses a novel trial function, which has correct electron-electron and electron-nucleus cusp condi-tious. The novel EFNQMC algorithm and the novel trial func-tion are employed to calculate the energies of 1 ^1A1 state of CH2, ^1Ag state of Cs and the ground-states of H2, LiH, Li2 and H2O.