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• W2038208052 abstract "We present a two-particle Monte Carlo method for computing the outer-sphere (OS) dipolar time correlation function (DTCF) of the relative position of a nuclear spin I on a diamagnetic molecule MI with respect to a nuclear or electronic spin S on a molecule MS when both molecules are anisotropic and undergo translational and rotational diffusion. As a first application, we question the validity of the appealing interspin procedure [L. P. Hwang, Mol. Phys. 51, 1235 (1984); A. Borel et al., Chem. Eur. J. 7, 600 (2001)] based on the solutions of a Smoluchowski diffusion equation, which conserve the interspin radial distribution function in the course of time. We show that the true random spatial motion of the interspin vector obtained by simulation can be very different from that given by the Smoluchowski solutions and lead to notable retardation of the time decay of the OS-DTCF. Then, we explore the influence of the solvation properties of MS on the decay rate of the DTCF. When MS is significantly larger than MI, its rotation accelerates the decay only weakly, even if MI follows MS in its Brownian tumbling. By contrast, viscous solvation layers in OS pockets of MS can yield an important local slowdown of the relative translational diffusion of MI, leading to a decay retardation of the DTCF, which adds to that due to the shape anisotropy of MS. When MS is a Gd3+-based contrast agent, this retardation leads to a notable increase of the OS contribution to relaxivity even at rather high imaging field." @default.
• W2038208052 created "2016-06-24" @default.
• W2038208052 creator A5054984405 @default.
• W2038208052 date "2010-06-09" @default.
• W2038208052 modified "2023-09-25" @default.
• W2038208052 title " Two-particle random walk simulation of outer-sphere nuclear relaxation" @default.
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• W2038208052 doi "https://doi.org/10.1063/1.3429221" @default.
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• W2038208052 hasPublicationYear "2010" @default.
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