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Nuclear Magnetic Resonance Dipolar Cross-Relaxation Interaction between Nanoconfined Fluids and Matrix Solids.

ABSTRACT: Many different methods have been developed to investigate fluid-solid interactions in nanoporous systems. These methods either only work in the liquid phase or provide an indirect measurement by probing the fluid-solid interaction based on a measured property change of the fluid or solid under different sample conditions. Here, we report a direct measurement technique using NMR dipolar cross-relaxation between the nanoconfined fluids and the matrix solids. The method was tested using a methyl-functionalized mesostructured silica saturated with methanol as a model sample. A formal theory was established to describe the enhanced dipolar cross-relaxation interaction between the nanoconfined fluids and the matrix solids. Both the experiment and theory showed that nanoconfinement of the fluids enhances the dipolar cross-relaxation interaction between the fluid and the matrix solids, which can be applied to investigate the fluid-solid interaction for various materials of a similar nanostructure.

SUBMITTER: Chen JH

PROVIDER: S-EPMC9753202 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature

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Nuclear Magnetic Resonance Dipolar Cross-Relaxation Interaction between Nanoconfined Fluids and Matrix Solids.

Chen Jin-Hong JH Liu Chao C Althaus Stacey M SM Boudjatit Mohammed M

ACS omega 20221202 49

Many different methods have been developed to investigate fluid-solid interactions in nanoporous systems. These methods either only work in the liquid phase or provide an indirect measurement by probing the fluid-solid interaction based on a measured property change of the fluid or solid under different sample conditions. Here, we report a direct measurement technique using NMR dipolar cross-relaxation between the nanoconfined fluids and the matrix solids. The method was tested using a methyl-fu ...[more]

PMID: 36530314

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Project description:Restricted motions in proteins (e.g., N-H bond dynamics) are studied effectively with NMR. By analogy with restricted motions in liquid crystals (LC), the local ordering has in the past been primarily represented by potentials comprising the L = 2, |K| = 0, 2 spherical harmonics. However, probes dissolved in LCs experience nonpolar ordering, often referred to as alignment, while protein-anchored probes experience polar ordering, often referred to as orientation. In this study we investigate the role of local (site) symmetry in the context of the polarity of the local ordering. We find that potentials comprising the L = 1, |K| = 0, 1 spherical harmonics represent adequately polar ordering. It is useful to characterize potential symmetry in terms of the irreducible representations of D2h point group, which is already implicit in the definition of the rotational diffusion tensor. Thus, the relevant rhombic L = 1 potentials have B1u and B3u symmetry whereas the relevant rhombic L = 2 potentials have Ag symmetry. A comprehensive scheme where local potentials and corresponding probability density functions (PDFs) are represented in Cartesian and spherical coordinates clarifies how they are affected by polar and nonpolar ordering. The Cartesian coordinates are chosen so that the principal axis of polar axial PDF is pointing along the z-axis, whereas the principal axis of the nonpolar axial PDF is pointing along ±z. Two-term axial potentials with 1 ≤ L ≤ 3 exhibit substantial diversity; they are expected to be useful in NMR-relaxation-data-fitting. It is shown how potential coefficients are reflected in the experimental order parameters. The comprehensive scheme representing local potentials and PDFs is exemplified for the L = 2 case using experimental data from (15)N-labeled plexin-B1 and thioredoxin, (2)H-, and (13)C-labeled benzenehexa-n-alkanoates, and nitroxide-labeled T4 lysozyme. Future prospects for improved ordering analysis based on combined atomistic and mesoscopic approaches are delineated.

Dataset Information

Nuclear Magnetic Resonance Dipolar Cross-Relaxation Interaction between Nanoconfined Fluids and Matrix Solids.

Publications

Nuclear Magnetic Resonance Dipolar Cross-Relaxation Interaction between Nanoconfined Fluids and Matrix Solids.

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