Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt.

The atomic structure of a molten 0.3Li2O-0.7B2O3 glass at 1250 K was investigated using ab initio molecular dynamics (AIMD) simulations.

Analysis of atomic scale chemical environments of boron in coal by 11B solid state NMR.

Atomic scale chemical environments of boron in coal has been studied by solid state NMR spectroscopy including magic angle spinning (MAS), satellite transition magic angle spinning (STMAS), and cross-polarization magic angle spinning (CPMAS). The (11)B NMR spectra can be briefly classified according to the degree of coalification. On the (11)B NMR spectra of lignite, bituminous, and sub-bituminous coals (carbon content of 70-90mass%), three sites assigned to four-coordinate boron ([4])B with small quadrupolar coupling constants (≤0.

Chemical state of boron in coal fly ash investigated by focused-ion-beam time-of-flight secondary ion mass spectrometry (FIB-TOF-SIMS) and satellite-transition magic angle spinning nuclear magnetic resonance (STMAS NMR).

The chemical states of boron in coal fly ash, which may control its leaching into the environment, were investigated by focused-ion-beam time-of-flight secondary ion mass spectrometry (FIB-TOF-SIMS) and satellite-transition magic angle spinning nuclear magnetic resonance (STMAS NMR) spectroscopy. The distribution of boron on the surface and in the interior of micron-sized fly ash particles was directly observed by FIB-TOF-SIMS. Coordination numbers of boron and its bonding with different atoms from particles of bulk samples were investigated by STMAS NMR.

Practical comparison of sensitivity and resolution between STMAS and MQMAS for 27Al.

An experimental comparison of sensitivity and resolution of satellite transition (ST) MAS and multiple quantum (MQ) MAS was performed for (27)Al (I=5/2) using several pulse sequences with a z-filter and SPAM, and two inorganic samples of kaolin (Al(2)Si(2)O(5)(OH)(4)) and glass (43.1CaO-12.5Al(2)O(3)-44.

Complex formation of uranyl ion with triphenylphosphine oxide and its ligand exchange reaction in 1-butyl-3-methylimidazolium nonafluorobutanesulfonate ionic liquid.

Complex formation of the uranyl ion (UO(2)(2+)) with triphenylphosphine oxide (OPPh(3)) in 1-butyl-3-methylimidazolium nonafluorobutanesulfonate ([BMI][NfO]) ionic liquid was investigated by means of (31)P NMR spectroscopy. In [BMI][NfO], coordination of OPPh(3) to UO(2)(2+) was found, and its coordination number was 4.1 +/- 0.

Montmorillonite alignment induced by magnetic field: evidence based on the diffusion anisotropy of water molecules.

Diffusion coefficients of water in Na-montmorillonite (Na-mon) suspensions have been determined by pulsed-field gradient spin-echo (PGSE) NMR spectroscopy for three directions (x, y, and z), where x and y mean the directions perpendicular to the static magnetic field, and z the direction parallel to it. Diffusion anisotropy was observed in the suspensions with Na-mon weight fractions of 0.63, 1.