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ISAT-CK7.html
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN"
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<title></title>
<meta name="generator" content="HTML::TextToHTML v2.51"/>
</head>
<body>
<h1><a name="section_1">ISAT-CK7: Fortran 90 libraries for the efficient implementation of combustion chemistry</a></h1>
<h2><a name="section_1_1">OVERVIEW</a></h2>
<p>The ISAT-CK7 package contains several Fortran libraries developed by
Ithaca Combustion Enterprise, LLC and by the Turbulence and Combustion
Group at Cornell University. This package is made available under the
BSD 3-Clause license.
</p>
<p>The principal components of the package and their functions are:
</p>
<ul>
<li>ISAT-CK - chemistry tabulation using the ISAT algorithm [1,4]
</li><li>ICE-PIC - dimension reduction using ICE-PIC [3] and RCCE [6,7,10]
</li><li>x2f_mpi - parallel interface for ISAT-CK using MPI [5,8]
</li></ul>
<p>The package also includes:
</p>
<ul>
<li>ISATAB - tabulation using ISAT for a general function f(x)
</li><li>CEQ - constrained and unconstrained chemical equilibrium
calculations for ideal gas mixtures [2]
</li><li>ELL_LIB - routines to perform operations on hyper-ellipsoids
</li><li>PaSR - partially-stirred reactor [1] implementation demonstrating
the use of ISAT-CK7 (for serial and parallel operations)
</li></ul>
<p>Other publications in which the performance of ISAT-CK /RCCE/x2f_mpi
have been examined include [9].
</p>
<h2><a name="section_1_2">CAUTIONS</a></h2>
<ul>
<li>ISAT-CK7 is a large, complicated package, which is non-trivial to
install and to learn to use correctly. The user should appreciate
that its use requires a considerable investment of time and effort.
</li><li>The package makes use of Chemkin II, which, because of licensing
issues, cannot be included in the package. We cannot assist the user
in obtaining Chemkin II.
</li><li>Because of resource limitations, we are unable to provide any support
to users.
</li><li>The documentation is incomplete, and some of it pertains to earlier
versions.
</li><li>The use of the ICE-PIC option (as distinct from RCCE) is not
recommended for robust efficient computations.
</li></ul>
<h2><a name="section_1_3">DOWNLOAD AND INSTALLATION</a></h2>
<p>The ISAT-CK7 source code can be downloaded from here:
<a href="http://tcg.mae.cornell.edu/ISATCK7/files/ISAT-CK7.zip">http://tcg.mae.cornell.edu/ISATCK7/files/ISAT-CK7.zip</a>
</p>
<p>The zip archive consists of two folders:
</p>
<ul>
<li>ISAT: collection of ISAT-CK, ISATAB, ELL_LIB, CEQ, ICE-PIC, RCCE
and PaSR
</li><li>x2f_mpi: parallel interface for ISAT-CK using MPI
</li></ul>
<p>Follow the instructions given in the README.txt files included in the
ISAT and x2f_mpi folders to build and install the code. Example test
cases are also provided to help demonstrate the use of ISAT-CK7 and
x2f_mpi.
</p>
<p>Information on how to link to external libraries like CHEMKIN II is
provided in the README_dependencies.txt file included in the ISAT
folder.
</p>
<h2><a name="section_1_4">DOCUMENTATION</a></h2>
<h3><a name="section_1_4_1">ISAT-CK AND ISATAB</a></h3>
<p>A copy of the original ISAT-CK 3.0 user guide is available here:
<a href="http://tcg.mae.cornell.edu/ISATCK7/files/ISAT.pdf">http://tcg.mae.cornell.edu/ISATCK7/files/ISAT.pdf</a>
</p>
<p>This user guide describes the basic usage of ISAT-CK and ISATAB
features. The current version of ISAT-CK7 adds more features to both
ISAT-CK and ISATAB, however none of the interface routines (present in
version 3.0) have been changed to maintain backward compatibility. The
user is encouraged to refer to this manual to understand the working
of ISAT-CK and ISATAB.
</p>
<p>The new dimension reduction modes - ICE-PIC and RCCE - are not
documented in the above manual. However, example test files and
documentation is provided with the source code on how to use these
modes.
</p>
<h3><a name="section_1_4_2">CEQ</a></h3>
<p>The algorithm used in CEQ is described in the report "The
computation of constrained and unconstrained equilibrium compositions
of ideal gas mixtures using Gibbs function continuation" by S.B. Pope,
Cornell University Report FDA 03-02 (2003). <a href="http://tcg.mae.cornell.edu/pubs/Pope_CUR_03.pdf">http://tcg.mae.cornell.edu/pubs/Pope_CUR_03.pdf</a>
</p>
<p>You may also refer to S.B. Pope (2004) "Gibbs function continuation
for the stable computation of chemical equilibrium," Combustion and
Flame, 139, 222-226.
</p>
<h3><a name="section_1_4_3">ELL_LIB</a></h3>
<p>The algorithms used in the ELL_LIB library are described in the report
"Algorithms for ellipsoids" by S.B. Pope, Cornell University Report
FDA 08-01 (2008). <a href="http://tcg.mae.cornell.edu/pubs/Pope_FDA_08.pdf">http://tcg.mae.cornell.edu/pubs/Pope_FDA_08.pdf</a>
</p>
<h2><a name="section_1_5">AUTHORS AND COPYRIGHT</a></h2>
<ul>
<li>ISATAB, ELL_LIB, CEQ and ISAT-CK were written by Steve Pope and the
copyright is held by Ithaca Combustion Enterprise, LLC.
</li><li>The authors of ICE-PIC are Zhuyin Ren, Varun Hiremath and Steve
Pope, and the copyright is held by Cornell University.
</li><li>The authors of x2f_mpi are Liuyan Lu, Steve Lantz, Zhuyin Ren and
Varun Hiremath, and the copyright is held by Cornell University.
</li></ul>
<h2><a name="section_1_6">CITING</a></h2>
<p>In publications using this software, please cite the relevant
publications (listed below) and also this web site, i.e.,
</p>
<ul>
<li>S.B. Pope, V. Hiremath, S.R. Lantz, Z. Ren and L. Lu (2012)
ISAT-CK7: "A Fortran 90 library to accelerate the implementation of
combustion chemistry." <a href="http://tcg.mae.cornell.edu/ISATCK7">http://tcg.mae.cornell.edu/ISATCK7</a>
</li></ul>
<h2><a name="section_1_7">PREVIOUS VERSIONS</a></h2>
<p>The versions of ICE-PIC and x2f_mpi included in the package supersede
(and are significantly different to) previous versions. The versions
of CEQ and ELL_LIB are essentially the same as previous versions, but
contain minor bug fixes.
</p>
<h2><a name="section_1_8">ACKNOWLEDGEMENTS</a></h2>
<p>The development of different aspects of the package at Cornell
University have been supported in part by several grants:
</p>
<p>National Science Foundation under Grant No. CBET-0426787.
</p>
<p>Office of Energy Research, Office of Basic Energy Sciences, Chemical
Sciences, Geosciences and Biosciences Division of the US Department of
Energy (DOE) under Grant No. DE-FG02-90ER.
</p>
<p>Grant No. FA9550-09-1-0611 funded by the National Center for
Hypersonic Combined Cycle Propulsion, sponsored by the AFOSR and NASA ARMD.
</p>
<p>NASA under Grant No. NNX08AB36A.
</p>
<p>(See publications for details.)
</p>
<h2><a name="section_1_9">REFERENCES</a></h2>
<p>[1] S.B. Pope (1997) "Computationally efficient implementation of
combustion chemistry using in situ adaptive tabulation", Combustion
Theory and Modelling, 1, 41- 63.
</p>
<p>[2] S.B. Pope (2004) "Gibbs function continuation for the stable
computation of chemical equilibrium", Combustion and Flame, 139,
222-226.
</p>
<p>[3] Z. Ren, S.B. Pope, A. Vladimirsky and J.M. Guckenheimer (2006)
"The invariant constrained equilibrium preimage curve method for the
dimension reduction of chemical kinetics", Journal of Chemical
Physics, 124, 114111.
</p>
<p>[4] L. Lu and S.B. Pope (2009) "An improved algorithm for in situ
adaptive tabulation", Journal of Computational Physics, 228, 361-386.
</p>
<p>[5] L. Lu, S. R. Lantz, Z. Ren and S. B. Pope (2009) "Computationally
efficient implementation of combustion chemistry in parallel PDF
calculations", Journal of Computational Physics, 228, 5490-5525.
</p>
<p>[6] Z. Ren, G.M. Goldin, V. Hiremath and S.B. Pope (2011) "Reduced
description of reactive flows with tabulated chemistry", Combustion
Theory and Modelling, 15, 827-848.
</p>
<p>[7] V. Hiremath, Z. Ren and S.B. Pope (2011) "Combined dimension
reduction and tabulation strategy using ISAT-RCCE-GALI for the
efficient implementation of combustion chemistry", Combustion & Flame,
158, 2113-2127.
</p>
<p>[8] V. Hiremath, S.R. Lantz, H. Wang and S.B. Pope (2012)
"Computationally-efficient and scalable parallel implementation of
chemistry in simulations of turbulent combustion", Combustion and
Flame, 159(12), 3096-3109.
</p>
<p>[9] V. Hiremath, S.R. Lantz, H. Wang and S.B. Pope (2012) "Large-scale
parallel simulations of turbulent combustion using combined dimension
reduction and tabulation of chemistry", Proceedings of the Combustion
Institute, 34, (to be published).
</p>
<p>[10] V. Hiremath and S.B. Pope (2012) "A study of the rate-controlled
constrained-equilibrium dimension reduction method and its different
implementations", Combustion Theory and Modelling, (to be published).
</p>
<p>The html page is generated from the text file with the following command:
</p>
<p><a href="http://txt2html.sourceforge.net/">txt2html</a> ISAT-CK7.txt > ISAT-CK7.html
</p>
<p>(Last modified on 3/15/13 by Steve Lantz)</p>
</body>
</html>