Temperature-coupled field analysis of LPG tank under fire based on wavelet finite element method

The temperature-coupled field analysis of liquefied petroleum gas (LPG) tank under fire is carried out based on wavelet finite element method. The wavelet finite element model is constructed through combing the heat conduct equation model and B-spline wavelet scale function. The temperature changing rules of LPG tank were obtained based on ANSYS software, wavelet finite element program, and test, respectively. The temperature changing rules of LPG and tank wall are obtained, and the effectiveness of the wavelet finite element method is verified.     

Numerical simulation for the temperature changing rule of the crude oil in a storage tank based on the wavelet finite element method

In order to study the temperature changing rule of the crude oil in the storage tank, the wavelet finite element method, the traditional finite element method and the test were used to carry out the numerical simulation. Firstly, the thermal wavelet finite element was put forward established based on thermal finite element theory and the wavelet theory. And the computational model and three boundary conditions were established. And then the temperature changing rule of the crude oil in the storage tank in 24 h for three boundary conditions was obtained by using three methods, and the results showed that the wavelet finite element method had advantages in the numerical analysis of the temperature changing rule of the crude oil in the storage. And then the temperature distribution rule of the crude oil in the storage tank under different conditions in 5 h was obtained. And the temperature changing mechanism of the crude oil was summarized finally.     

Optical wave propagation in a cholesteric liquid crystal using the finite element method

Bragg reflections of cholesteric liquid crystals at normal and oblique incidences were investigated using the finite element method (FEM). Detailed FEM derivations together with the consideration of boundary conditions are given. Two methods for achieving broadband Bragg reflection are analysed: one is to use high birefringence liquid crystal in the uniform pitch structure, the other is to use the gradient pitch structure. In each case, the number of cholesteric pitches required for establishing the Bragg reflection was simulated.     

Differential capacitance of liquid/liquid interfaces of finite thicknesses: a finite element study

Finite element simulations were used to investigate the effect of a smooth variation of permittivity across a polarized liquid/liquid interface on the differential capacitance. The results show that a relative permittivity profile can account for the variation of ion solvation in the interfacial region, and therefore upon the diffuse double layer itself. The width and the symmetry of this profile across the interface are shown to be crucial parameters for interfacial distributions and fitting of capacitance data has been used to estimate the width of the interfacial region.     

A new method for chemical identification based on orthogonal parallel liquid chromatography separation and accurate molecular weight confirmation

Recent advances in the theory and application of orthogonal LC separation have allowed for the establishment of a more effective method for the chemical identification of target compounds in complex samples, especially structurally similar compounds. In this study, a new chemical identification method based on orthogonal parallel separation and accurate molecular weight confirmation was developed. An orthogonal separation system consisting of an XTerra MS C(18) column, a home-made Click OEG column, and a Click CD column was established for separation and identification. In addition, 82 flavonoids were selected as references, to be used for the construction of a library. Retention times of each reference flavonoid on each column and accurate molecular weights were recorded and imported into a searchable library as "tags" for the unknown screening. For the method validation, two complex mixtures, fractions of Dalbergia odorifera T. Chen and Scutellaria baicalensis Georgi, specifically, were separated and identified. In total, nine compounds were unequivocally identified by retention time and confirmation of accurate molecular weight, demonstrating that this method is suitable and efficient for the chemical identification of complex samples.     

Hybrid finite element and Brownian dynamics method for diffusion-controlled reactions

Diffusion is often the rate determining step in many biological processes. Currently, the two main computational methods for studying diffusion are stochastic methods, such as Brownian dynamics, and continuum methods, such as the finite element method. This paper proposes a new hybrid diffusion method that couples the strengths of each of these two methods. The method is derived for a general multidimensional system, and is presented using a basic test case for 1D linear and radially symmetric diffusion systems.     

An appreciation of usability of the finite element method for the thermal analysis of stripe-geometry diode lasers

An appreciation of usability of the finite element technique for the thermal analysis of stripe-geometry diode lasers is carried out in the present work. Thye technique appears to be very exact and surprisingly speed using even a standard IBM PC/AT microcomputer.As an example, a finite-element thermal analysis of the diffused-stripe doubleheterostructure GaAs/(AlGa)As diode laser is carried out. A system of isotherms obtained for the above laser enables us to discuss the heat spreading process within its structure and to compare relative contributions of all heat sources.

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Zusammenfassung Es wurde die Anwendbarkeit der Elementenmethode bei der Thermoanalyse von Diodenlaser des Streifentypes dargestellt. Dieses Verfahren zeigte sich als sehr genau und unter Anwendung eines IBM PC/AT der Standardausführung auch als überraschend schnell.Als Beispiel wurde die Elementenmethode bei der Thermoanalyse eines doppelt heterostrukturellen GaAs/(AlGa)As Diodenlasers vom Diffusionsstreifentyp durchgeführt. Eine für den obengenannten Laser erhaltene Schar von Isothermen ermöglicht die Diskussion der Wärmeausdehnung innerhalb der Konstruktion sowie den Vergleich der relativen Beiträge aller Wärmequellen.

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The work was carried out under the Polish Central Program for Fundamental Research, CPBP 01.06, 6.04.     

Investigations with the finite element method on the Cyber 205

We are trying to investigate systematically the application of the finite element method (FEM) for solving the Schrödinger equation. The present paper is devoted to the calculation of vibrational transition probabilities for the collinear reactive system A + BC (i.e. H+H₂ and their isotopes). The calculations are fully two-dimensional and the results are compared with earlier FEM calculations and conventional basis set expansion methods using the the R-matrix or S-matrix propagation.We made extensive analysis of FEM on the vector-computer Cyber 205 and developed a vector code for the efficient use in two dimensions, so that in the near future applications even in three dimensions will be possible.For the hydrogen exchange reactions we investigated the following isotope combinations: (a) H + H₂, b) H + DH, D + HD and H + MuH (symmetric reaction), (c) D + HH, H + DD and Mu + DD (asymmetric reaction). We calculated the transition probabilities for up to five open vibrational channels and found excellent agreement with known exact values.     

分子结构力学有限元分析方法估算多元醇液体热导率

将乙二醇分子模拟成一个多自由度无阻尼自由振动体系,用振动力学有限元分析方法中的空间刚架元对乙二醇分子结构隐氢图进行分析求解,可得到相应的分子结构固有频率.选择其中的基频、总频及其确定的Lennard-Jones势函数为模型参量,用于建立乙二醇液体热导率温度关联式,其相关系数高达0.994 5;用于建立乙二醇和1,2-丙二醇液体热导率-温度关联式,其相关系数高达0.999 8;用于建立乙二醇、1,2-丙二醇和丙三醇（甘油）3种液体热导率-温度关联式,其相关性高达0.997 6.结果表明：基于分子结构固有频率和Lennard-Jones势函数的热导率-温度关联式可用于不同温度下多元醇类液体热导率的预测和估算.     

Application of the finite element method to molecular quantum mechanics

We present a general formalism of the finite element method and its computational aspects that influence the solution accuracy of spectral quantum mechanical problems. The possibilities of the method are demonstrated using as an example inversion vibrational spectra of structurally non-rigid complexes.High Energy Physics Institute, Protvino. I. V. Kurchatov, Atomic Energy Institute, Moscow. Translated from Teoreticheskaya i Eksperimental'naya Khimiya, Vol. 27, No. 4, pp. 442–446. July–August, 1991. Original article submitted April 4, 1991.     

Homogeneous crystallization of the Lennard-Jones liquid. Structural analysis based on Delaunay simplices method

The crystallization process of a simple liquid upon slow cooling has been modeled by the Monte-Carlo method. The model contains 10,000 Lennard-Jones atoms in the model box with periodic boundary conditions. The model structure is investigated at different stages of crystallization using Delaunay simplices. The simplex belonging to one or another particular crystal structure was determined by the shape of the given simplex taking into account the shape of its neighboring simplices. Simplices typical of the fcc and hcp crystal structures, as well as of polytetrahedral aggregates, not typical of crystals, were studied. The analysis has shown that the “precursors” of a hcp structure are strongly dominating over the “precursors” of a fcc structure in liquid phase before the beginning of crystallization. When crystallization starts, small embryos of the fcc structure are observed; the simplices peculiar to hcp are present at that in great amount, but they are distributed over the sample more uniformly. As crystallization proceeds, the portion of the fcc phase grows faster than hcp. However, no unified crystal appears in our case of slow cooling of the model. A complex polycrystalline structure containing crystalline regions with multiple twinning, pentagonal prisms and elements of icosahedral structures arises instead.     

A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank

A finite field method for calculating spherical tensor molecular polarizability tensors α_lm;l′m′ = ?Δ_lm/??_l′m′* by numerical derivatives of induced molecular multipole Δ_lm with respect to gradients of electrostatic potential ?_l′m′* is described for arbitrary multipole ranks l and l′. Interconversion formulae for transforming multipole moments and polarizability tensors between spherical and traceless Cartesian tensor conventions are derived. As an example, molecular polarizability tensors up to the hexadecapole–hexadecapole level are calculated for water using the following ab initio methods: Hartree–Fock (HF), Becke three‐parameter Lee‐Yang‐Parr exchange‐correlation functional (B3LYP), Møller–Plesset perturbation theory up to second order (MP2), and Coupled Cluster theory with single and double excitations (CCSD). In addition, intermolecular electrostatic and polarization energies calculated by molecular multipoles and polarizability tensors are compared with ab initio reference values calculated by the Reduced Variation Space method for several randomly oriented small molecule dimers separated by a large distance. It is discussed how higher order molecular polarizability tensors can be used as a tool for testing and developing new polarization models for future force fields. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011     

Accelerator based techniques for trace element analysis on the micrometer scale

Summary Accelerators, capable of producing beams of ions up to several MeV are frequently used for (micro-)analytical purposes. In the majority of cases, the activities are centered around an accelerator previously exclusively used for studies in nuclear physics; but recently, at a number of laboratories completely dedicated analytical accelerators have been installed. In this paper an overview is given of the analytical possibilities opened up with the availability of these ion beams.     

Generalized finite element method applied to the calculation of continuum states

A new method for the calculation of continuum energy eigenfunctions in one dimension is presented. It is based on a numerical coupling method first exploited in the so-called finite element method which does not require explicit fitting of boundary conditions. Results from simple test calculations for square well and Morse potentials show the method to be highly accurate and efficient.     

Application of the finite element method to time-dependent quantum mechanics: I. H and He in a laser field

A finite element approach is described to solve the time- dependent Hartree-Fock equation of atoms in the presence of time-dependent electromagnetic fields. Time-dependent energy changes, ionization rates and high order nonlinear optical polarizabilities, 2n+1 (n >, 0) for the atoms H and He have been calculated. The finite element method is shown to be easily adaptable to treat intense short pulses and includes automatically both bound and continuum electronic states.