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This week, "RNMC: kinetic Monte Carlo implementations for complex reaction networks" was published in @joss-openjournals.bsky.social. Work on RNMC started back in 2021, when brilliant mathematician Daniel Barter suggested using stochastic methods to study #reactionnetworks. #CompChem #ChemSky 🧪 1/6

RNMC ("Reaction Network Monte Carlo") began as a fork of the venerable SPPARKS package but matured into an independent package. RNMC distinguishes itself in two main ways: 1) easy, SQLite-based input and output (great for automation); and 2) a modular design based around a small core library. 2/6

Daniel (with a tiny bit of help from me) initially implemented the Gillespie algorithm for well-mixed reacting systems (GMC, for "Gillespie Monte Carlo"). Then, Eric Sivonxay included NPMC ("NanoParticle Monte Carlo") to study energy dynamics and photophysics in core-shell nanoparticles. 3/6

Finally, former SULI intern Laura Zichi (now a PhD student @harvardseas.bsky.social w/ Boris Kozinsky) worked with me to design and implement LGMC ("Lattice-Gillespie Monte Carlo") for simulations of systems at solid-fluid interfaces. Laura also did the hard work of cleaning up and unifying RNMC 4/6

I love, love, love JOSS, a Diamond Open Access journal that embraces open peer review, scientific software, and makes publishing painless through integration with Git/GitHub. I'm so proud that RNMC found a home there! 5/6