Proton magnetic relaxation in ethylene oxide, tetrahydrofuran, and triethylene diamine as clathrate deuterates

Application of low field NMR T2 measurements to clathrate hydrates

“…Considering that the temperature range in this work was limited, this value fortuitously agreed with the activation energy given by Garg et al [25], $30 KJ/mol, and the value reported by Hayward and Packer [38], 33 KJ/mol. Garg et al [25] assigned this value to the motion of D 2 O in the clathrate lattice.…”

Modeling the THF clathrate hydrate dynamics by combining molecular dynamics and quasi-elastic neutron scattering

“…Such combined methodology is particularly appropriated for investigating guest dynamics in clathrate hydrates [53][54]. This investigation provides new insight onto the THF dynamics with complementary timescale with respect to previous investigations by means of NMR [37][38][39][40][41][42][47][48][49], such information is essential to understand guest-water interactions in view of the extended timescale met in the clathrate hydrates [54]. Moreover, MD-QENS combined analyzis consists in a ''direct showdown" of experimental and theoretical results through the comparison of QENS-measured and MD-derived scattering laws, leading to the validation of the potential used in the MD simulations.…”

“…1 Present address: UTINAM, France. dynamics has been explored by means of dielectric spectroscopy [34], of 1 H NMR [37,[47][48][49], of 2 H NMR [39][40][41][42]48] and of MD simulations [50,51]. From the 2 H NMR investigation, the THF dynamics occur in the rapid regime (i.e.…”

Guest motion in tetrahydrofuran clathrate hydrate studied by deuteron nuclear magnetic resonance

“…16 In the present work, we address the question regarding the interaction of the guests with the host lattice via a multidimensional deuteron NMR investigation thus complementing previous NMR studies which mostly exploited relaxometry, line-shape analysis, and double-resonance techniques. 10,14,[17][18][19][20][21][22][23][24][25][26][27] Relatively broad, Gaussian-type NMR spectra have been reported to occur at temperatures well above that at which the spin-lattice relaxation time T 1 is at its minimum. 25 A conclusion drawn from these experimental results is that "each THF molecule is surrounded by a slightly different water cage and the resultant distribution of local cage geometries confers differing degrees of anisotropic character on the reorientational motions of different THF molecules in the structure."…”