Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles

被引：31

作者：

Schmidt, Jochen ^{[2
]}

Hutter, Juerg ^{[3
]}

Spiess, Hans-Wolfgang ^{[1
]}

Sebastiani, Daniel ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55021 Mainz, Germany

[2] FIAS, D-60438 Frankfurt, Germany

[3] Univ Zurich, PCI, CH-8057 Zurich, Switzerland

来源：

CHEMPHYSCHEM | 2008年 / 9卷 / 16期

关键词：

density functional calculations; liquids; molecular dynamics; NMR spectroscopy; solvation;

D O I：

10.1002/cphc.200800435

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Relaxed rolling: First-principles MD simulations are used to compute the longitudinal quadrupolar relaxation of the 17O and 2H nuclei of liquid water at ambient conditions. The limits of the commonly assumed simple exponential decay of the EFG autocorrelation functions is elucidated (see graph) and their relation to the physics of the system is demonstrated. (Graph Presented). © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：2313 / 2316

页数：4

共 50 条

[21] NUCLEAR SPIN RELAXATION IN GASES AND LIQUIDS .V. LIQUID HYDROGEN
DEUTCH, JM
OPPENHEIM, I
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (08): : 2843 - +
[22] Multi-scales nuclear spin relaxation of liquids in porous media
Korb, Jean-Pierre
[J]. COMPTES RENDUS PHYSIQUE, 2010, 11 (02) : 192 - 203
[23] NUCLEAR SPIN-LATTICE RELAXATION OF LIQUIDS CONFINED IN POROUS SOLIDS
SENTURIA, SD
ROBINSON, JD
[J]. SOCIETY OF PETROLEUM ENGINEERS JOURNAL, 1970, 10 (03): : 237 - &
[24] NUCLEAR SPIN RELAXATION IN GASES AND LIQUIDS .2. MOLECULAR HYDROGEN
BLOOM, M
OPPENHEIM, I
[J]. CANADIAN JOURNAL OF PHYSICS, 1963, 41 (10) : 1580 - &
[25] THE MICROSCOPIC FEATURES OF THE DIPOLE MECHANISM OF THE NUCLEAR-SPIN RELAXATION IN LIQUIDS
YULMETEV, RM
[J]. ACTA PHYSICA POLONICA A, 1980, 58 (06) : 801 - 810
[26] THEORY OF NUCLEAR MAGNETIC RELAXATION BY SPIN-ROTATIONAL INTERACTIONS IN LIQUIDS
HUBBARD, PS
[J]. PHYSICAL REVIEW, 1963, 131 (03): : 1155 - &
[27] NUCLEAR SPIN RELAXATION AND A MODEL FOR MOLECULAR REORIENTATION IN SUPERCOOLED LIQUIDS AND GLASSES
HUNT, BI
POWLES, JG
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1966, 88 (560P): : 513 - &
[28] NUCLEAR SPIN ONE HALF LATTICE RELAXATION IN MOBILE DIAMAGNETIC LIQUIDS
POWLES, JG
[J]. BERICHTE DER BUNSEN-GESELLSCHAFT FUR PHYSIKALISCHE CHEMIE, 1963, 67 (03): : 328 - 335
[29] HIGH-FIELD NUCLEAR-SPIN RELAXATION IN LIQUIDS AND SOLIDS
DIEZEMANN, G
SCHIRMACHER, W
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (31) : 6681 - 6693
[30] MULTIPLE THERMAL RELAXATION TIMES AND NUCLEAR SPIN ENERGY TRANSFER IN LIQUIDS
WERTZ, JE
JAIN, PL
BATDORF, RL
[J]. PHYSICAL REVIEW, 1956, 102 (03): : 920 - 921

← 1 2 3 4 5 →