Large-scale ab initio simulations of MAS DNP enhancements using a Monte Carlo optimization strategy

Perras, Frédéric A.; Pruski, Marek

doi:10.1063/1.5042651

Large-scale ab initio simulations of MAS DNP enhancements using a Monte Carlo optimization strategy

Journal Article · Fri Oct 19 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5042651· OSTI ID:1481877

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Ames Lab., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States)

Magic-angle-spinning (MAS) dynamic nuclear polarization (DNP) has recently emerged as a powerful technology enabling otherwise unrealistic solid-state NMR experiments. The simulation of DNP processes which might, for example, aid in refining the experimental conditions or the design of better performing polarizing agents, is, however, plagued with significant challenges, often limiting the system size to only 3 spins. Here, we present the first approach to fully ab initio large-scale simulations of MAS DNP enhancements. The Landau-Zener equation is used to treat all interactions concerning electron spins, and the low-order correlations in the Liouville space method is used to accurately treat the spin diffusion, as well as its MAS speed dependence. As the propagator cannot be stored, a Monte Carlo optimization method is used to determine the steady-state enhancement factors. As a result, this new software is employed to investigate the MAS speed dependence of the enhancement factors in large spin systems where spin diffusion is of importance, as well as to investigate the impacts of solvent and polarizing agent deuteration on the performance of MAS DNP.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1481877

Report Number(s):: IS-J--9741

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 149; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Optimizing nitroxide biradicals for cross-effect MAS-DNP: the role of g -tensors’ distance Mentink-Vigier, Frédéric Physical Chemistry Chemical Physics, Vol. 22, Issue 6 https://doi.org/10.1039/c9cp06201g	journal	January 2020
Linear-scaling ab initio simulations of spin diffusion in rotating solids Perras, Frédéric A.; Pruski, Marek The Journal of Chemical Physics, Vol. 151, Issue 3 https://doi.org/10.1063/1.5099146	journal	July 2019

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Large-scale ab initio simulations of MAS DNP enhancements using a Monte Carlo optimization strategy

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