Kinetic Monte Carlo Simulation of DNMR Spectra

Conventional dynamic NMR spectrum simulation methods are based on the solution of the phenomenologically extended Liouville-von Neumann equation of spin systems in Liouville space. In this work, we show an alternative method in which the effects of the exchange processes and the scalar couplings can be separated. The spin interactions are described by quantum mechanics while the dynamic effects are characterised by statistical methods. The easiest way to handle the latter one is by means of the Kinetic Monte Carlo (KMC) simulation. The KMC calculation method presented here provides a possible extension of the single spin vector model to weakly and strongly coupled spin systems as well. The crucial point is the linear transformation between the basis functions and the eigenfunctions (or coherences) during the detection and exchange processes. The mathematical description based on individual density matrices is complete in the Hilbert space.