Exploding Nitromethane in Silico, in Real Time

Nitromethane (NM) is widely applied in chemical technology as a solvent for extraction, cleaning, and chemical synthesis. NM was considered safe for a long time, until a railroad tanker car exploded in 1958. We investigate the detonation kinetics and explosion reaction mechanisms in a variety of systems consisting of NM, molecular oxygen, and water vapor. Reactive molecular dynamics allows us to simulate reactions in time-domain, as they occur in real life. High polarity of the NM molecule is shown to play a key role, driving the first exothermic step of the reaction. Rapid temperature and pressure growth stimulate the subsequent reaction steps. Oxygen is important for faster oxidation, whereas its optimal concentration is in agreement with the proposed reaction mechanism. Addition of water (50 mol %) inhibits detonation; however, water does not prevent detonation entirely. the reported results provide important insights for improving applications of NM and preserving the safety of industrial processes.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Danish National Research FoundationU.S. National Science FoundationUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 São Paulo, BrazilMEMPHYS Ctr Biomembrane Phys, DK-5230 Odense M, DenmarkUniv So Calif, Dept Chem, Los Angeles, CA 90089 USAUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 São Paulo, BrazilU.S. National Science Foundation: CHE-1300118Web of Scienc