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陈忠

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期刊论文

Finite difference simulation of diffusion behaviors under inter- and intra-molecular multiple-quantum coherences in liquid NMR

陈忠Congbo Caia Zhong Chenac* Shuhui Caia Lian-Pin Hwangb Jianhui Zhongc

Chemical Physics Letters 407(2005)438-443,-0001,():

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摘要/描述

The behaviors of molecular self-diffusion were simulated in complex spin systems with both intra-molecular scalar couplings and inter-molecular dipolar couplings in liquid nuclear magnetic resonance (NMR). The simulation algorithm was based on a combination of the non-linear Bloch equations, product operator matrix, and finite difference method. The simulated results reveal different diffusion behaviors of inter-and intra-molecular multiple-quantum coherences, coincident with theoretical predictions and experimental measurements. Compared with the Monte Carlo method, the finite difference method is more precise and efficient for simulating diffusion behaviors of multiple-quantum coherences.

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