ChemLab
is an interactive simulation of a chemistry lab. Common Lab
equipment and procedures are used to simulate the steps involved in
performing a chemistry lab experiment. Each lab simulation is
contained in a separate simulation module, thus many different labs
are possible using a common lab interface.
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The Chemical Reaction Network Toolbox (CRNT) is a program for
IBM- compatible personal computers. It does many, many things. CRNT
should be of interest to chemists, chemical engineers and mathemati-
cians at all levels of expertise (ranging from undergraduates to
those engaged in very advanced research).
The program consists of two parts, ChemLab and Network Analyst, that
"talk to each other".
ChemLab is essentially a simulation
environment. In response to a user-specified network of chemical
reactions (and a user-specified assignment of rate constants),
ChemLab will generate the appropriate (isothermal mass action)
system of ordinary differential equations governing the species
concentrations. (These differential equations will generally be
nonlinear and can be very complex.) In response to user-specified
initial conditions, ChemLab will solve the differential equations
and display the results in a variety of numerical and graphical
formats. In particular, ChemLab will plot species concentrations vs.
time and will draw two- and three-dimensional composition
trajectories. ChemLab will also draw several trajectories
simultaneously so that you can see two- and three-dimensional phase
portraits.
Network Analyst, on the other hand,
is somewhat more advanced. It implements certain results in chemical
reaction network theory. Chemical reaction network theory deals with
the relationship between reaction net- work structure and
qualitative properties of the corresponding differential equations.
For example, in response to a user-specified reaction network,
Network Analyst will try to determine if there can be rate constants
such that the resulting differential equations admit composition
oscillations, an unstable steady state, multiple steady states, a
degenerate steady state (i.e., one with a zero eigenvalue), and so
on. When the Network Analyst determines that the answer is NO, it
will tell you so. On the other hand, if Network Analyst determines,
for example, that a reaction network has the capacity for multiple
steady states, it will exhibit a sample set of rate constants along
with a pair of steady states consistent with them. (The rate
constants and the steady states can be exported to ChemLab for
further study.) It should be mentioned in particular that Network
Analyst provides powerful tools for mechanism discrimination in
heterogeneous catalysis
CRNT comes with an on-screen
tutorial and a help system that get you up and running pretty
quickly. (Or so I'm told.) The tutorial was written primarily with
chemical engineers and chemists in mind, but there's an appendix for
mathematicians who want to understand how the differential equations
come about. Again, ChemLab is probably the part of CRNT that will be
of interest to most users, so it's probably best to concentrate on
that first.
There are two files you'll want to retrieve via FTP: The first,
CRNTPACK.TXT, is a text file that explains how to use the main file,
CRNTPACK.EXE. (CRNTPACK.EXE is a compressed, self-extracting file
that "unpacks" all the files that CRNT need to run properly.) Before
retrieving CRNTPACK.TXT via FTP, the FTP mode should be ASCII
(usually the default). Just before retrieving CRNTPACK.EXE, you
should change the FTP mode to BINARY. This is done simply by
entering BINARY at the FTP prompt. Once the unpacking is finished,
enter CRNT at the DOS prompt, and you'll be up and running. On your
first time out, you should select "Hello, New User!" from the main
menu. Have fun.DOWNLOAD!
1.02
crntpack.exe
DOS, Windows
US National
Science Foundation
Program for modeling complex systems of chemical reactions reads
in a reaction mechanism file and builds the descriptive set of
differential equations which are then solved subject to integration
parameters from separate parameter and initial value files. If
experimental data is available it may optionally be used to adjust
one or more rate constants in a least-squares sense.
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C++ code -
classes and objects of chemical thermodynamics in object-oriented programming;
Evgenii B. Rudnyi, Moscow State University, Russia.
Engineering Software Database on Physical Sciences - including ATOMWGHT
detailed periodic table for DOS (one of several) and other software in
physical sciences; American Society of Mechanical Engineers, USA.
Engineering Software Database on Thermodynamics - featuring over 80 useful
PC programs and databases in thermodynamics, combustion and chemical balance
analysis such as CREST500 complex equilibrium chemical reactions;
EQLBRM equilibrum chemical reactions with database; GASHC and
GASHF gas thermodynamic data; STEAM steam tables software;
THERMO listing of thermo properties of steam and gases; and many more;
American Society of Mechanical Engineers, USA.
Entisoft Units
- Measurement Conversion Calculator shareware for Microsoft Windows, and more;
Entisoft, Los
Angeles, CA, USA.
Geology - links to free software and databases for P-T-t, thermobarometry,
activity, etc. calculations in geology, such as
TWQ by Rob Berman,
THERMOCALC by Cambridge Earth Sciences, and others; Terry Gordon,
University of Calgary, Alberta, Canada.
GGWW - includes
free fortran algorithm for the equation of state of
CO2,
CO2-H2O mixtures; Urs Mäder, Rock-Water Interaction Group, University
of Bern, Bern, Switzerland.
Gibbs 5.0 - Macintosh program to calculate P-T equilibria; Frank S.
Spear, Rennselaer Polytechnic Institute, Troy, New York, USA.
MacFormula 4.1 / WinFormula 1.0 - a freeware molecular formula manipulator
for Macintosh and Windows; CambridgeSoft Corporation, Cambridge, MA, USA.
OmniCon 98
customizable 32-bit Metric conversion software program for Windows 95/98 and
NT. Converts to and from the Metric, Imperial, US customary, and other systems
of measurement. Philip Jones, Ontario, Canada.
SOPE
Simulation Of Phase Equilibria - free DOS-based PC aid for teachers and
students in thermodynamics of phase equilibria; Shell Research and
Technology Centre, Amsterdam, The Netherlands.
THERIAK-DOMINO - free fortran software for calculating and plotting
thermodynamic properties and equilibrium assemblages: THERIAK
equilibrium assemblages, THALIA thermodynamic functions, THERBIN
binary phase diagrams. THERTER ternary diagrams, DOMINO x-y
equilibrium diagrams, EXPLOT PostScript output and GUZZLER
labeling; Christian de Capitani, University of Basel, Switzerland.
Thermophysical Data - k, Cp, density, etc. data for a wide range of
materials; K & K Associates, Westminster, CO, USA
UrChemCalc - Ural Chemical Calculator Version 2.2. A shareware program
designed to calculate masses of the starting substances and of the respective
products of chemical reactions; Andrey Lakhtin, Russian Academy of Science,
Ekaterinburg, Russia.
Water and Steam - FORTRAN subroutines and functions for calculating thermo
properties of water and steam over a wide range of T and P; Bernhard Spang,
The Mining Company, General Internet Inc.
Commercial Packages
Software and data packages:
ARSoftware -
various software packages including
TEP Thermal
Equilibrium Program for combustion analysis; ARInternet Corp., Landover,
MD, USA.
CHEMKIN-III - various software packages, including thermodynamic data,
used to facilitate the modeling of chemical kinetics and transport effects
in a gas, or at a gas/solid- surface interface; REACTION DESIGN, San
Diego, CA, USA.
ESM Software Inc. -
featuring TAPP
thermochemical and physical properties of pure compounds and solutions;
Scott McCormick, Hamilton, Ohio, USA.
EQS4WIN - PC software
package for treating a variety of thermochemical equilibrium problems in
analytical chem., aquatic chem., biochemistry, CVD, combustion,
environmental chem., geochemistry and metallurgy. Includes a database of
over 1800 species; William R. Smith, Mathtrek Systems, Guelph, Ontario,
Canada..
Mintek -
featuring
THERMO for thermodynamic data and calculations of species and reactions,
and
PYROSIM for pyrometallurgical process simulation; Rodney Jones,
Mintek, Randburg, South Africa.
PLOTGIBB
- computes thermochemical quantities for a molecule from statistical
mechanics equation of an ideal gas; C. Salter, Lancashire Polytechnic,
Preston, UK.
PREDICT -
prediction of thermodynamic and transport properties (but mainly organic
species); Dragon Technology, Inc., Golden, CO, USA.
REACT - MS-DOS program for exploring thermodynamic and equilibrium
calculations with a database of standard thermodynamic properties for 570
substances; Richard W. Ramette, Carleton College, MN, USA, c/o Journal of
Chemical Education (JCE) Software.
REACT! - chemical equilibrium calculator for estimating reaction
equilibrium; Rockware Inc., Golden, Colorado, USA.
TRCVP - employs the Antoine or extended Antoine equation to calculate
vapor pressures for approx. 6000 organic, metal-organic and non-metallic
inorganic compounds. Demo disk available; Thermodynamics Research Center,
Texas A&M University, TX, USA.
ChemicaLogic
Corporation - featuring
SteamTab
and SteamTab Duo spreadsheet software for a comprehensive set of
thermodynamic and transport steam properties (T: 260-2,500 K; P: 0 to 30,000
bar); ChemicaLogic Corporation, Woburn, MA, USA.
ERS
- Environmental Research Software featuring the
MINEQL+
chemical equilibrium model used to perform calculations on low temperature
(0-50 C), low to moderate ionic strength (Bill Schecher, Hallowell, ME,
USA.
HCh (HydroChemistry) - software package for geochemical modelling.
Demo version can be downloaded; Yuri Shvarov, Moscow, Russia, in
collaboration with AGSO, Canberra, Australia.
Hydrogeology - research project of natural waters at the University of
Illinois including the
Geochemist's Workbench software tools featuring Rxn chemical
reactions, Act2 stability diagrams, Tact T-activity diagrams,
Reac chemical equilibria and Gtplot graphical output;
Hydrogeology Program, University of Illinois Urbana-Champaign, USA.
Taftan Data - featuring
MS Windows Steam
Properties v1.5 shareware for steam/water properties over a wide range
of P and T; Taftan Data, Malmo, Sweden.
Fully Integrated Commercial Databases and
Software Packages with Extensive Chemical Equilibria and Phase Diagram
Capabilities:
ChemSage/ChemApp/ChemGeo
- software, data and consulting services featuring ChemSage for
computing complex chemical equilibria; ChemApp for interfacing ChemSage
with data-handling and phase equilibrium calculation modules; ChemTeach,
a thermochemical teaching program; Consulting services in the
application of thermochemistry to solving problems; Stephan Petersen, GTT-Technologies,
Aachen, Germany.
F*A*C*T
- software, data and consulting services including COMPOUND pure
substances; SOLUTION non-ideal solutions employing Margules
polynomials, Unified Interaction Parameter Formalism, Pitzer parameters,
Sublattice, Quasi-Chemical, Compound Energy etc. thermodynamic models;
REACTION extensive state properties calculation; PREDOM
predominance and temperature diagrams; EPH Pourbaix diagram; EQUILIB
equilibrium calculations of up to 2400 species featuring ChemSage; POTCOMP,
FITBIN, TERNFIGTRACER and TOOLS for treating
phase diagrams; F*A*C*T databases of over 5000 compounds and 80
non-ideal solutions of ceramics, salts, mattes, slags, etc.;
CRCT, Ecole Polytechnique, Montreal, Quebec, Canada.
HSC - software and
data package featuring Outokumpu HSC Chemistry for Windows. The package
includes Reaction Equations, Heat Balances, Equilibrium
Compositions, Formula Weights, Phase Stability Diagrams and
Eh - pH - Diagrams modules which access a thermochemical database of
more than 7600 compounds; Jukka Seppänen, Pori, Finland.
MALT2 and
an update -
Materials-oriented Little Thermodynamic Database for Personal Computers. The
software features a database (DH(298K), S(298K), Cp(T)) for 4931 species.
Optional software includes gem for chemical equilibrium calculations,
and CHD for constructing chemical potential diagrams; Kagaku
Gijutsu-sha, Tokyo, Japan..
MTS-NPL
- the Metallurgical Thermochemistry Section of the
National Physics
Laboratory (the UK's national measurement standards laboratory) offers a
wide range of services, software and databases. These include pure substances
and solution
databases for thermodynamic data on various materials such as light
alloys, steels, ceramics, glasses, slags, mattes, salts, polymers, aqueous
solutions and gases, and the
MTDATA
software/data package for the calculation of phase equilibria in
multicomponent multiphase systems. MTDATA offers a suite of modules such as
Utility, Multiphase, Binary, Gplot, Ternary,
Thermotab, Unary, Coplot and Fit and Plot, which
are available for most UNIX, VMS alpha VAX, and MS-DOS platforms. NPL is a
member of
SGTE
(Scientific Group Thermodata Europe); National Physics Laboratory,
Teddington, Middlesex, UK.
Thermo-Calc - software,
data and consulting services. Thermo-Calc is employed for all kinds of
thermodynamic and phase diagram calculations, especially non-ideal phases and
can calculate diagram sections with up to five independent variables, and many
other types of diagrams for example CVD depositions, Scheil-Gulliver
solidification simulations, partial pressures in gases etc. Databases include
the SGTE database with about 200 solutions and 3000 compounds, IRSID database
for slags, the Fe-base database for steels, the group III-V database for
semiconductor materials, the Saxena geochemical database etc. Royal
Institute of Technology, Stockholm, Sweden.
Thermodata - software, data
and consulting services featuring Thermdoc database of over 44000
bibliographic references; Thermocomp properties of over 4100 pure
substances; Thermalloy properties of over 400 binary and 70
multicomponent systems; Coach for manipulating thermochemical
properties of elements, substances and reactions; Gemini1 and
Gemini2 for calculating the complex chemical equilibria;
ChemBench - Chemical WorkBench (a
Registered Trademark) from Kinetic Technologies - is a chemistry-centered,
desktop simulation environment for detailed, user-friendly, complete-cycle
physico-chemical modeling of the processes, reactors and technologies.
Main area of applications - High Temperature Combustion, Pollution Control,
Waste Treatment and Recovering, Metallurgy, Thermal and Plasma Hydrocarbon
Pyrolysis Processes, High Temperature In-Organic Chemistry, Plasma
Chemistry, Safety and Loss Prevention, General Chemical Kinetics and
Thermodynamics.
ChemBench's capabilities cover the complete cycle of chemical reaction
modeling and design:
1) built-in databases mining and
management, including user-defined databases enhancements, for the
thermodynamic and transport properties of the individual chemical
species, the elementary reaction rate constants, kinetic schemes,
2) computer-aided multi-step chemical
reaction mechanisms generation, mainly for gas-phase reactions,
3) kinetic computations within
framework of the plug flow, well stirred, batch approximations,
4) thermochemical multi-phase,
multi-component calculations or estimations of thermal, transport or
derivative physico-chemical functions and parameters, using Gibbs'
thermodynamics,
5) graphical, "drag-and-drop" style of
the flowsheet formation and computing for permanently growing library of
process units, streams and components,i
6) visual on-line and off-line
processing of simulation results, tightly integrated with MS Windows
capabilities,
7) chemical kinetics sensitivity
study,
8) estimation of unknown chemical
reaction rate constants, using KinHelp - unique knowledge-based,
interactive expert system.
Besides generally accepted advantages of graphical user interface a
user-friendliness of ChemBench implies, particularly, that computing of
the stiff differential equations, describing the difficult kinetic
problems, calculation of transport properties using Lagrange's multiplier
numerical technique or tracking the complex hydrodynamics/kinetics
interaction during detonation wave formation and evolution in 1-dim
approximation can be made by researchers or engineers, unexperienced in
high-level programming languages like FORTRAN or C/C++, without any
preliminary programming work - linking, compiling, etc.
For opposite group of users - skilled in own programming of specific
chemical problems -it is envisaged possibility to link the user-defined
subroutines.
ChemBench was specifically developed and validated to run at WINTEL
platform. The latest maintenance releases of Chemical WorkBench is version
2.1.6 (16 bit), version 2.2 (32 bit).
Product specification
Supplier: Kinetic Technologies (KinTech),
P.O. Box 22, 12, Marshal Konev's Str., Moscow, 123060, Russia, contact
person: Elena V. Shulakova, email: info@kintech.ru, telephone: +7 (095) 196
73 62, telefax: +7 (095) 191 68 89 URL of home page:
http://www.kintech.ru, URL
of demo version:
http://www.kintech.ru/download.htm
Hardware: PC 486 DX 66, 2 Mb RAM, mouse,
mathematical coprocessor, 30 Mb hard disk, network possibilities
User-friendliness: menu driven, standard
examples are present, possibility to store new cases, database for
chemical/physical properties, correlation methods are available, database
for apparatus/unit operations, results can be presented as text, table,
standard report or graphics, output of other software can be used as input,
communication with external databases is possible.
Time to learn: 2 to 3 days for a beginner
Manuals: installation guide, user manual,
reference manual and tutorials (English)
Users: 20 to 50 from oil industry, chemical
industry, base metal industry, nuclear industry, natural gas industry,
engineering firms and other engineering design offices and consultancies
etc.
Services: on-line help, hot line (phone and
email), add-on packages, maintenance service, field engineer and training
facilities.
The Environmental Simulation Program
(version 5.4) is a process simulator for any aqueous chemical process. ESP
is a tool in understanding complex aqueous problems, investigating and
evaluating beneficial treatments, troubleshooting and optimizing existing
processes and discharges. ESP is useful in carrying out waste minimization
studies and dynamic investigations such as control strategy testing, optimum
treatment of interacting feedstreams, controller tuning, and
start-up/shutdown studies.
Future Developments: In early 1998, OLI will be introducing versions of the
software which can be run as tasks under Windows 95/NT with mouse driven
menu selection. Significant speed improvements have been achieved for
complex unit operation and corrosion calculations. Additional developments
include major extensions to component databases, additional unit operation
and chemical phenomena modelling and revised and improved output for ESP.
Product specification
Supplier: Simulation Engineering
Netherlands BV, De Korf 56, 2924 AH Krimpen aan den IJssel, The Netherlands,
telephone: + 31 (0) 180 - 550555, telefax: + 31 (0) 180 - 550220 email:
100277.2232@compuserve.com URL:
www.olisystems.com
Hardware: PC 486 DX (MS DOS/Windows 95/NT) (in minimum configuration,
Pentium recommended), 16 Mb RAM, 100 Mb Disk Space or Workstation
(UNIX/VMS), VGA, mouse, key lock, mathematic coprocessor, network
possibilities (NETBIOS)
User-friendliness: The program is menu driven, has a database, gives options
for correlation and estimations of data and presents results as text
(report), tables or figures.
Time to learn: two to three days (job experience: advanced, computer
experience: advanced)
Manual: available (English)
Users: over 200 in oil & gas, general chemical, base metals, engineering
firms and consultancies, pulp & paper industries, energy supply
First release: before 1994
Services: on-line help, hot line, add-on packages, maintenance, field
engineer, training facilities
