ChemTools

ChemTools is a collection of thermochemical tools for certain chemical and combustion applications.

Status

This project is currently in the early stages of development. All the necessary infrastructure is in place though. The work on the core applications is in progress.

Description

Ultimately, the following applications will become available:

• Chemical reactor with one or two properties held constant:
  • pressure,
  • volume,
  • temperature and pressure, or
  • temperature and volume.
• Chemical reactor with user-defined Python scripts providing functions for:
  • the volume and its time derivative as a function of time, or
  • the temperature and pressure as a function of time.
• One-dimensional premixed flames.
• Flamelet library generator using:
  • the β-PDF approach, or
  • the Presumed Mapping Function approach.

Language, build configuration and testing

ChemTools:

• is written in C++14,
• has CMake support, and
• includes automated unit tests.

How to build

• To build the code:
  • mkdir build && cd build
  • cmake -DLIB_PATH=/path/to/dependencies /path/to//ChemTools/
• To build the tests (in-source possible for now because some tests use relative paths):
  • cd path/to//ChemTools/
  • mkdir build
  • cmake -DLIB_PATH=/path/to/dependencies -DTEST_VERBOSE=ON ../tests Notes:
• Option LIB_PATH adds the specified path to CMAKE_PREFIX_PATH. Please refer to the next section for a complete list of dependencies.
• Option TEST_VERBOSE is used to log some tests results to standard output. By default it is set to OFF.

Dependencies

ChemTools relies on a number of excellent third-party libraries:

• Cantera for the computation of thermodynamic and transport properties, and chemical kinetics,
• Sundials for the numerical solution of systems of ordinary differential equations,
• eigen for numerical linear algebra computations,
• yaml-cpp for input parsing,
• units for the handling of physical units,
• hdf5 (C++ API) for the writing of structured simulation results,
• fmt for formatting,
• Catch2 for testing,
• spdlog for logging (coming soon),
• Python C API, and
• various Boost libraries.

Platforms

Chemtools is developed and tested under Linux. Build tested with GCC versions 7.3.0 and 11.2.0 and CMake version 3.20.2.

Documentation

Documentation will be made available as soon some basic applications are published.

License

ChemTools is distributed under the MIT license.