Molecular dynamics simulation of (N2 )2 formation using the monotonic Lagrangian grid

In this report, we describe some general features of the monotonic Lagrangian grid (MLG) that are important in molecular dynamics simulations. The monotonic Lagrangian grid is a highly efficient and general algorithm for tracking particles and computing interactions in simulations of systems consisting of large numbers of particles. Further, the MLG algorithm is highly adaptable to vector or parallel processing. The mode of implementing the MLG algorithm depends on the nature of the particle simulation. We present results of simulations for calculating the dimer mole fraction as a function of temperature in a three‐dimensional N2 gas system. The results are consistent with experimental and theoretical results and demonstrate the effectiveness of the MLG algorithm in simulating gas systems and monitoring dynamically rare processes.

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