Parallel model of chemical reactions on a grained molecular level

ARUZ, HPC August 2, 2023

Journal: Computer Physics Communications

Publication date: 2 August 2023

DOI: 10.1016/j.cpc.2023.108884

Access type: Open access (direct link)




In this paper, the model of chemical reactions on grained molecular level is presented. This model allows simulating simple chemical reactions of first- and second-order using the parallel approach. Proposed model has been implemented as an extension to the Dynamic Lattice Liquid (DLL) algorithm on the FPGA cluster – ARUZ (Analyzer of Real Complex Systems). An example simulation achieves a performance of 4,792 algorithm cycles per second, 17×10^9 Lattice Updates Per Second (LUPS), 3.7 times faster than the GPU cluster implementation, and its result agrees very well with theory and practical experiment.