Abstract

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Title:: Quantum simulation of multi-nuclei system in liquid nuclear magnetic resonance

Author(s):: HUANG Shanshan1; LI Peng2; HE Peizhong2; 1. School of Medical Instrument and Food Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China 2. College of Medical Imaging, Shanghai University of Medicine & Health Sciences, Shanghai 201318, China

Keywords:: Keywords: quantum simulation nuclear magnetic resonance multi-nuclei system J-coupling

Abstract:: Abstract: Objective To simulate the spin dynamics of the multi-nuclei system in liquid nuclear magnetic resonance (NMR) based on quantum mechanics. Methods Firstly, the chemical shift and J-coupling in liquid NMR experiments were written as Dirac operators and then converted into matrix form. Secondly, the matrixes were substituted into the evolution equation of the density matrix, and the signal of each sampling point was recorded by observation operator in the sampling stage. Finally, the spectra were obtained by Fourier transform. Results The NMR spectra of multi-nuclei system evolution were obtained by quantum simulation, which were consistent with the corresponding theoretical predictions and the expected experimental results. Conclusion The use of quantum mechanical modeling and simulation in NMR is completely reliable, and the proposed method can be used to assist the analysis of real NMR experiments.