DNPSOUP: A simulation software package for dynamic nuclear polarization #DNPNMR

Published: January 14, 2022

Yang, Chen, Kong Ooi Tan, and Robert G. Griffin. “DNPSOUP: A Simulation Software Package for Dynamic Nuclear Polarization.” Journal of Magnetic Resonance 334 (January 2022): 107107.

Dynamic Nuclear Polarization Simulation Optimized with a Unified Propagator (DNPSOUP) is an opensource numerical software program that models spin dynamics for dynamic nuclear polarization (DNP). The software package utilizes a direct numerical approach using the inhomogeneous master equation to treat the time evolution of the spin density operator under coherent Hamiltonians and stochastic relaxation effects. Here we present the details of the theory behind the software, starting from the master equation, and arriving at characteristic operators for any section of density operator time-evolution. We then provide an overview of the DNPSOUP software architecture. The efficacy of the program is demonstrated by simulating DNP field profiles on small spin systems exploiting both continuous wave and timedomain DNP mechanisms. Examples include Zeeman field profiles for the solid effect, Overhauser effect, and cross effect, and microwave field profiles for NOVEL, off-resonance NOVEL, the integrated solid effect, the stretched solid effect, and TOP-DNP. The software should facilitate a better understanding of the DNP process, aid in the design of optimized DNP polarizing agents, and allow us to examine new pulsed DNP methods at conditions that are not currently experimentally accessible, especially at high magnetic fields with high-power microwave pulses.