Molecular simulations for dynamic nuclear polarization in liquids: A case study of TEMPOL in acetone and DMSO Supporting Information
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چکیده
The TEMPOL-TEMPOL radial distribution functions (RDFs) calculated from the 1M TEMPOL simulations are shown in Fig. S1. While the TEMPOL molecules are seen to be well dispersed in acetone and DMSO*, a very small tendency of the radicals to stay closer to each other is seen in the simulation with DMSO. The near-near (NN) and near-far (NF) contributions to the TEMPOL-solvent dipolar time correlation functions (TCFs) from the 1M TEMPOL simulations are shown in Fig. S2. The corresponding spectral density functions (SDFs) obtained by Fourier transforming the TCFs are shown in Fig. S3, where the solid lines are analytical fits with the finite-size version of the hardspheres centered-spins (HSCS) model.
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Molecular simulations for dynamic nuclear polarization in liquids: a case study of TEMPOL in acetone and DMSO.
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