Simulation package

Not every electrochemist wishes to write his or her own simulation programs, and there are a number of ready-made programs that can be obtained through the Internet or otherwise, some commercial, some free, and some that are online programs. These can be convenient but all have some limitations of various kinds. There have been several reviews describing these packages [1-5]. 

The following contains a number of Internet addresses. These are all active at the time of writing (January 2016) but some of them may not remain so indefinitely. 

There are some non-electrochemicalpde solvers that some find convenient, such as PHREEQC [18] or the elliptic equation solver (useful for potential field or steady state computations) PLTMG [19], using the multigrid algorithm [20-23] for increased speed. 

The Spanish Homo group (see Chap. 9, Sect. 9.9 for many references to this) casts the electrochemistry into an electrical model and uses SPICE and later PSPICE [24] to solve the resulting network model. The same method is used by a Chinese group [25-28], who in fact have written a general purpose electrochemical simulator around this technique (see below). Possibly the earliest use of a general simulator was that by Klinger et al. [29], who used the simulator S/3 6 0 CSMP of 

Stiutwolf, Digital Simulation in Electrochemistry, Monographs 

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A molecular modeling and simulation package with various implemented force field parameterizations. Free of charge for academic use. Available for different platforms. 

Molecular dynamics simulation package with various force field implementations, special support for AMBER. Parallel version and Xll trajectory viewer available. http //ganter.chemie.uni-dortmund.de/MOSCITO/... 

Baird [Comp. Chem. Engng., 9, 593 (1985)]. Since then, they have been applied successfully to problems involving interlinked distillation (Wayburn and Seader, op. cit.), azeotropic and three-phase distillation [Kovach, 111 and Seider, Comp. Chem. Engng., 11,593(1987)], and reac tive distillation [Chang and Seader, Comp. Chem. Engng., 12, 1243 (1988)], when SC and inside-out methods have failed. Today, many computer-aided distillation-design and simulation packages include continuation techniques to make the codes more robust. 

Design and Operation of Azeotropie Distillation Columns Simulation and design of azeotropic distiUation columns is a difficult computational problem, but one tnat is readily handled, in most cases, by widely available commercial computer process simulation packages [Glasscock and Hale, Chem. Eng., 101(11), 82 (1994)]. Most simida-... 

Listed is a collection of general-purpose molecular dynamics computer simulation packages for the study of molecular systems. The packages include a wide variety of functionalities for the analysis and simulation of biomolecules. In addition, they contain integrated force fields. 

GROMOS A general-purpose molecular dynamics computer simulation package for the study of biomolecules http //igc.ethz.ch/gromos/weicome.htmi GROMACS (GROningen MAchine for Chemical Simulations) http //rugmdO. chem. rug.ni/ gmx/... 

The equivalent TMB operating conditions and model parameters for the reference case were given in Table 9-1 and Fig. 9-9 presents the corresponding steady state internal concentration profdes obtained with the simulation package. The extract and raffinate purities were 97.6 % and 99.3 %, respectively the recoveries were 99.3 % and 97.6 % for the extract and raffinate streams. The solvent consumption was 1.19 L g and the productivity was 68.2 g/day - L of bed. 

This work describes one approach for optimizing recovering systems using a simulation package in conjunction with standard statistical techniques such as designed experiments, multiple correlation analyses and optimization algorithms. The approach is illustrated with an actual industrial process. 

The objective is to demonstrate the power of modern simulation packages in the estimation of model parameters. Here the parameters are estimated using SIMUSOLV running on VAX systems and on a PC using the ESL simulation package, the main features of which can be found on the last page of this book. 

The principle of the perfectly-mixed stirred tank has been discussed previously in Sec. 1.2.2, and this provides essential building block for modelling applications. In this section, the concept is applied to tank type reactor systems and stagewise mass transfer applications, such that the resulting model equations often appear in the form of linked sets of first-order difference differential equations. Solution by digital simulation works well for small problems, in which the number of equations are relatively small and where the problem is not compounded by stiffness or by the need for iterative procedures. For these reasons, the dynamic modelling of the continuous distillation columns in this section is intended only as a demonstration of method, rather than as a realistic attempt at solution. For the solution of complex distillation problems, the reader is referred to commercial dynamic simulation packages. 

In a preliminary study, Tomasula et al. (2009) simulated the fluid milk process to identify energy usage and GHGs associated with HTST pasteurization and the related unit operations, such as homogenization. Physical property data for milk and cream were provided to the simulator. Packaging was not included as part of the simulation. GHGs were... 

The spin-Hamiltonian concept, as proposed by Van Vleck [79], was introduced to EPR spectroscopy by Pryce [50, 74] and others [75, 80, 81]. H. H. Wickmann was the first to simulate paramagnetic Mossbauer spectra [82, 83], and E. Miinck and P. Debmnner published the first computer routine for magnetically split Mossbauer spectra [84] which then became the basis of other simulation packages [85]. Concise introductions to the related modem EPR techniques can be found in the book by Schweiger and Jeschke [86]. Magnetic susceptibility is covered in textbooks on molecular magnetism [87-89]. An introduction to MCD spectroscopy is provided by [90-92]. Various aspects of the analysis of applied-field Mossbauer spectra of paramagnetic systems have been covered by a number of articles and reviews in the past [93-100]. 

The simulation package WMOSS is available from http //www.wmoss.org/... 

Computer programs are available for the design of extraction processes and would normally be included in the various commercial process simulation packages available see Chapter 4. 

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