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CAST: A New program Package for the Accurate Characterization of Large and Flexible Molecular Systems

JOURNAL OF COMPUTATIONAL CHEMISTRY 2014年第24期35卷 1801-1807页

作者： Grebner, Christoph Becker, Johannes Weber, Daniel Bellinger, Daniel Tafipolski, Maxim Brueckner, Charlotte Engels, Bernd Univ Wurzburg Inst Phys & Theoret Chem D-97074 Wurzburg Germany

The presented program package, Conformational Analysis and Search Tool (CAST) allows the accurate treatment of large and flexible (macro) molecular systems. For the determination of thermally accessible minima CAST offers the newly developed TabuSearch algorithm, but algorithms such as Monte Carlo (MC), MC with minimization, and molecular dynamics are implemented as well. For the determination of reaction paths, CAST provides the PathOpt, the Nudge Elastic band, and the umbrella sampling approach. Access to free energies is possible through the free energy perturbation approach. Along with a number of standard force fields, a newly developed symmetry-adapted perturbation theory-based force field is included. Semiempirical computations are possible through DFTB- and MOPAC interfaces. For calculations based on density functional theory, a Message Passing Interface (MPI) interface to the Graphics Processing Unit (GPU)-accelerated TeraChem program is available. The program is available on request. (c) 2014 Wiley Periodicals, Inc.

关键词： computer program MOPAC TeraChem global optimization conformational analysis free energy solvation

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COMPUTATION OF CONCENTRATION DISTRIBUTION IN NATURAL STREAMS

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ADVANCES IN ENGINEERING SOFTWARE 1994年第3期19卷 161-172页

作者： DEMETRACOPOULOS, AC Department of Civil Engineering University of Patras 261 10 Patras Greece

A unified approach has been presented for the computation of concentration distributions in streams. Starting from the Cartesian-coordinates equation governing mass transport in a stream of constant width, the equation describing mass transport in a stream of variable width can be obtained using transformed coordinates. For these coordinates the solution domain is rectangular. Due to the mathematical similarity between the two equations, a common numerical discretization procedure can be employed. The procedure is based on the use of the control volume approach and the power-law interpolation scheme between nodes. The resulting computer program was used for computation of the transverse mixing coefficient in a riverine reach.

关键词： computer program CONCENTRATION DISTRIBUTION CONTROL VOLUME CUMULATIVE DISCHARGE MIXING COEFFICIENT RIVER

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Design of microfabricated inductors

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IEEE TRANSACTIONS ON POWER ELECTRONICS 1999年第4期14卷 709-723页

作者： Daniel, L Sullivan, CR Sanders, SR Univ Calif Berkeley Dept Elect Engn & Comp Sci Berkeley CA 94720 USA

Possible configurations for microfabricated inductors are considered, Inductance can be set by adjusting permeability through control of anisotropy of a permalloy core or via a patterned quasi-distributed gap. A design methodology based on a simple model is proposed. A more accurate model and a numerical optimization are also developed. Design examples for 5- and 10-MHz buck converters and 2.5-MHz resonant converter applications are presented.

关键词： anisotropy application automatic design buck converter code coil fabrication process computer program control of permeability design design example design methodology distributed gap eddy currents efficiency end turns fabrication process hard-baked photoresist high-frequency power inductors hysteresis losses inductance adjustment inductor geometries inductors loss analysis magnetic thin films microfabricated inductors microfabricated inductors design multilayer core multiturn windings numerical simulation optimization permalloy planar inductors power density quasi-distributed gap resonant converter secondary effects SEM pictures

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Simulation of drying suspension in a conical spouted bed

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DRYING TECHNOLOGY 1997年第2期15卷 593-604页

作者： Oliveira, IM Passos, ML Department of Chemical Engineering Engineering Faculty Federal University of Minas Gerais Belo Horizonte Brazil

A software for simulating the drying operation of diluted suspensions in conical spouted beds of inert particles has been developed. This computer program combines the fluid flow and the solids circulation models with the drying kinetic equations. The simulated results for drying animal blood in a spouted bed of inert particles compare with data reported in the literature.

关键词： fluid flow model modeling software computer program

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Total-productivity analysis of a Nigerian petroleum-product marketing company

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APPLIED ENERGY 2007年第11期84卷 1150-1173页

作者： Lilly, M. T. Obiajulu, U. E. Ogaji, S. O. T. Probert, S. D. Cranfield Univ Sch Engn Bedford MK43 0AL England Rivers State Univ Sci & Technol Dept Mech Engn Port Harcourt Nigeria

Productivity in Nigeria is decreasing: this has adversely affected the average standard-of-living of the population and led to economic hardship. HIV/AIDS, hunger, disease and wars have lowered African productivity and the effectivenesses of public utilities have declined, while unemployment and crime are on the increase. A computer program, which considers the combined concept of partial productivity, total productivity measurement and reliability in order to analyse the effectiveness of a firm, society or nation has been developed. Its predictions have been tested with data from a Nigerian petroleum-product marketing company, namely Rock Oil and Gas Ltd., Aba, Abia State: the management of this business is representative of those of many Nigerian firms. The developed software (see Appendix) can help in identifying the causes of productivity problems, which can so adversely affect the performance of any organisation. (c) 2007 Elsevier Ltd. All rights reserved.

关键词： productivity partial productivity total productivity total productivity-index severity computer program

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NEWTON-RAPHSON ALGORITHM FOR 3-PHASE LOAD FLOW

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PROCEEDINGS OF THE INSTITUTION OF ELECTRICAL ENGINEERS-LONDON 1974年第7期121卷 630-638页

作者： WASLEY, RG SHLASH, MA UNIV MANCHESTER INST SCI TECHNOLPOB 88MANCHESTER M60 1QDENGLAND

One of the problems encountered in power-systems operation is the generation of unbalanced voltages and currents in the presence of long transmission lines with few or no transpositions, including possible unbalances arising in source and load conditions, or indeed any items of plant such as shunt and series reactors. To improve or investigate these unbalance effects in any detail, a 3-phase-load-flow solution that allows representation of all possible unbalances as they exist in the power-systems network without making any assumptions is essential. Consequently, a working Newton-Raphson algorithm is presented, which forms the basis of a computer program developed for the specific purpose of solving the 3-phase-load-flow problem. An indication of program facilities is given, together with sample results for illustration.

关键词： Newton Raphson algorithm computer program three phase load flow load (electric) Network and transmission line calculations electrical engineering application of computers unbalance effects power system operation Power engineering computing electrical engineering applications of computers transmission network calculations

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Simultaneous calculation of equilibrium constants and standard formation enthalpies from calorimetric data for systems with multiple equilibria in solution

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JOURNAL OF SOLUTION CHEMISTRY 2008年第4期37卷 467-476页

作者： Gans, Peter Sabatini, Antonio Vacca, Alberto Proton Software Leeds LS15 0HD W Yorkshire England Polo Sci Univ Firenze Dipartimento Chim I-50019 Sesto Fiorentino Italy

The computer program Hyp Delta H is a general-purpose Windows (R) application designed to derive equilibrium constants and/or formation enthalpies of complexes from solution calorimetric data. Least-squares minimization is used with the analytically determined derivatives. The efficacy of the program is demonstrated by application to the calculation of formation constants and enthalpies for the formation of AgPy+ and AgPy2+, and also of CH(3)HgGly(+), CH(3)HgGlyH and (CH3Hg)(2)Gly(2+). The results are compared with published data.

关键词： formation enthalpy equilibrium constant calorimetry computer program hyperquad data

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A critical study of decentralized controllers for a multivariable system

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CHEMICAL ENGINEERING & TECHNOLOGY 2004年第8期27卷 880-889页

作者： Viknesh, R Sivakumaran, N Chandra, TS Radhakrishnan, TK Natl Inst Technol Dept Chem Engn Proc Control Lab Tiruchirappalli 620015 India

Industrial processes are naturally multivariable in nature. A comparison of multivariable decentralized controllers has been performed and a multivariable four interconnected water tank system, which exhibits a RHP (Right Half Plane) zero is considered for decentralized control. The characteristics of a four-tank system are discussed and a decentralized PI (Proportional-Integral) controller is designed for the system based on various control algorithms. The algorithms are simulated using MATLAB and the performances are compared for reference tracking, disturbance rejection and model uncertainty cases. The comparison of the results show that the controllers based on Gershgorin band and Ideal relay method are suitable for the control of a four-tank system.

关键词： computer program Controller Process control

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TGSA:: A molecular superposition program based on topo-geometrical considerations

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JOURNAL OF COMPUTATIONAL CHEMISTRY 2001年第2期22卷 255-263页

作者： Gironés, X Robert, D Carbó-Dorca, R Univ Girona Inst Computat Chem Catalonia 17071 Spain

In this article, a new molecular alignment procedure to provide general-purpose, fast, automatic, and user-intuitive three-dimensional molecular alignments is presented. This procedure, called Topo-Geometrical Superposition Approach (TGSA), is only based on comparisons of atom types and interatomic distances;hence, the procedure can handle large molecular sets within affordable computational costs. The method is able to accurately align 3D structures using the common molecular substructures, as inferred by the bonding pattern (atom correspondences), where present. The algorithm has been implemented into a program named TGSA99, and it has been tested over eight different molecular sets: flavilium salts, amino acids, indole derivatives, AZT, steroids, anilide derivatives, poly-aromatic-hydrocarbons, and inhibitors of thrombine. The TGSA algorithm performance is evaluated by means of computational time, number of superposed atoms, and index of fit between the compared structures. (C) 2000 John Wiley & Sons, Inc.

关键词： molecular superposition alignment topo-geometrical approach TGSA computer program

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Toward an intelligent approach for determination of saturation pressure of crude oil

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FUEL PROCESSING TECHNOLOGY 2013年 115卷 201-214页

作者： Farasat, Amir Shokrollahi, Amin Arabloo, Milad Gharagheizi, Farhad Mohammadi, Amir H. Sharif Univ Technol Dept Chem & Petr Engn Tehran Iran Iranian Offshore Oil Co Reservoir Engn Div Tehran Iran Univ KwaZulu Natal Sch Chem Engn Thermodynam Res Unit ZA-4041 Durban South Africa Islamic Azad Univ Buinzahra Branch Dept Chem Engn Buinzahra Iran IRGCP Paris France

Bubble point pressure is a crucial PVT parameter of reservoir fluids, which has a significant effect on oil field development strategies, reservoir evaluation and production calculations. This communication presents a new mathematical model to calculate the saturation pressures of crude oils as a function of temperature, hydrocarbon and non-hydrocarbon reservoir fluid compositions, and characteristics of the heptane-plus fraction. The model was developed and tested using a total set of 130 experimentally measured compositions and saturation pressures of crude oil samples from different geographical locations covering wide ranges of crude oil properties and reservoir temperatures. In-depth comparative studies have been carried out between this new model and five well known predictive models for estimation of saturation pressure of crude oils. The results show that the developed model is more accurate and reliable with the average absolute relative deviation of 4.7% and correlation coefficient of 0.992. In addition, it is shown that the proposed model correctly captures the physical trend of changing the saturation pressure as a function of the input variables.' Finally, the applicability domains of the proposed model and quality of the existing experimental data were examined by outlier diagnostics. (C) 2013 Elsevier B.V. All rights reserved.

关键词： Bubble point pressure Crude oil Support vector machine Empirical correlations Isothermal swelling test computer program

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