Example: Rate Equation and Acuchem Output Essay

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Pages: 17

; DOCUMENTATION AND SAMPLE RUN FILE
; for
; ACUCHEM/ACUPLOT
; a
; Computer Program for Modeling Complex Reaction Systems
;
; Walter Braun and John T. Herron
; Chemical Kinetics Division
; and
; David Kahaner
; Scientific Computing Division
;
; National Bureau of Standards, Gaithersburg, Md 20899
;
;11/2/1986
;
; I. The Programs.
;There are two executable programs on this disk, Acuchem and Acuplot. Acuchem
;models spacially homogeneous, isothermal, multicomponent chemical reaction
;systems, prepares an output file which can be read using the program
;Acuplot. There are two versions of Acuchem/Acuplot available. One handles
;40 species and 80 reactions, the other 99 species and 200 reactions.
;The version on this disk is the 40 species/80 reactions one.
;
; A. Acuchem.
;This program reads an input file containing one or more reaction mechanisms,
;processes this file, then solves the resulting system of differential
;equations. Acuchem then generates an output file, containing species con-
;centrations vs. reaction time for user chosen reaction times, or print-times.
;
; B. Acuplot.
;The Acuchem output file can then be read by executing the program Acuplot,
;which displays the file data, in either tabular or graphical form.
;
; II. Hardware Requirements.
;These programs will run on IBM Personal Computer Family Models, or PC
;compatible microcomputers which operate on MS-DOS or equivalent operating
;systems. At least 250k of memory and a math co-processor, either a 8087 or
;80287 is required. The graphics routines within Acuplot require one of the
;following display adapters:
; a) IBM Color Graphics Adapter (CGA)
; b) IBM Enhanced Graphics Adapter (EGA)
; c) IBM Professional Graphics Adapter (CGA emulation mode only)
; d) Hercules Monochrome Graphics Adapter (HMGC)
; e) Video-7 Enhanced Graphics Adapter (CGA, EGA, or HMGC mode)
;Hard-copy of a graphical display can be achieved by using any one of many
;dot matrix printers. At least the following are supported:
; a) IBM Personal Computer Graphics Printer (Model 5152)
; b) IBM Propinter (Model 4201)
; c) Epson MX-80 Printer
; d) Epson MX-100 Printer
; e) Epson MX-III Printer
; f) Epson FX-80 Printer
; g) Epson FX-100 Printer
; h) Epson FX-80+ Printer
; j) Epson FX-100+ Printer
; k) Epson RX-80 Printer
; l) Epson RX-100 Printer
; m) Epson JX-80 Printer
;
;
; III: Set-up of the Acuchem input file.
;
;The documentation in this section describes how to set up an Acuchem input
;data file and how to execute the Acuchem/Acuplot programs. Additional
;details, which may be helpful to the user, are also included.
;
;This documentation file is also an Acuchem input file.
;Up to this point all lines in this documentation contain leading semicolons.
;The reason for this is that an Acuchem input file can contain comment or
;documentation lines, which are not read by the program, if prefaced by a
;semicolon. The semicolon need not be left justified, but must be the first
;non-(blank or horizontal tab) character on the line.
;
; A: Heading or Identification Line is the first line read by Acuchem.
;
Example.doc, an example mechanism file which can be run by Acuchem.
;
;Line above, without a leading semicolon, is the first line read by Acuchem.
;It is reserved as an identification line and must appear even if it is left
;blank!! It is copied directly to the Acuchem output file and serves as
;a heading line on the final hard-copy.
;
;Additional comment lines, such as the present lines of text, can be
;interspersed within the file but must also contain a leading semicolon.
;Comments can also directly follow input data on the same line if also
;preceeded by a semicolon.
;
;In data lines which follow, in all cases, the data must be present in the
;correct order,…