Exothermic and endothermic chemical reactions involving very many particles modeled with molecular dynamics

DOI10.1016/S0167-2789(00)00150-0zbMath0974.81513MaRDI QIDQ5940293

Witold Alda, David A. Yuen, Hans-Peter Lüthi, James R. Rustad

Publication date: 16 December 2001

Published in: Physica D (Search for Journal in Brave)

zbMATH Keywords

chemical reactions; molecular dynamics; continuum approach; discrete-particle approach; kinetic rates; Lennard-Jones potential; reactive flows; two-body interparticle potentials

Mathematics Subject Classification ID

82C22: Interacting particle systems in time-dependent statistical mechanics

80A32: Chemically reacting flows

81-04: Software, source code, etc. for problems pertaining to quantum theory

81V55: Molecular physics

Cites Work

• Chaotic mixing processes: new problems and computational issues