TChem

Background

TChem is an open-source thermochemistry toolkit, developed over the past decade in C. The toolkit provides well-focused and robust capabilities for computing the source term and (analytical) Jacobian for chemical kinetic computations in a general chemical system. It is compatible with the up-to-date Chemkin format for chemical mechanism and thermodynamics specification.

Developments under ECC

Under ECC, we are working on re-factoring this toolkit into a fully object-oriented C++ library. In addition to gas-phase chemistry, we will add classes for surface chemistry computations to handle adsorption/desorption processes and reactions between gas-phase species and adsorbates. The new software infrastructure relies on Kokkos for performance gains on many-core and GPU-based architectures. The software framework is modular, aiming for a plug-n-play approach to enable chemical kinetic computations on advanced hardware with hierarchical and heterogeneous architectures.