Molecular Dynamics simulations of Solid-Liquid Interfaces for NMR Relaxometry
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Abstract
The physical, chemical, biological, and electronic implications of interfaces cannot be understated. Nuclear Magnetic Resonance (NMR) is a potentially useful technique to study interfaces, due to its ability to probe both the kinetics and structure of molecules. NMR relaxation times are related to the molecular mobility of the sample, which can be restricted by the presence of an interface. NMR is held back by low sensitivity, meaning it can be difficult to isolate a large enough interfacial volume such that the relaxation constants are different from bulk. This work uses molecular dynamics (MD) simulations to understand how changes in relaxation times caused by a solid surface propagate through space. The motion restrictions posed on the liquids by the surface propagate on the order of a nanometer from the surface. The relaxation change in this region is very intense, causing net relaxation constants to remain significantly lower than bulk constants for system sizes on the order of tens of nanometers. Factors contributing to the scale of the relaxation propagation include the geometric and electrostatic properties of the liquid-surface pair.
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Date
2024-05-01