Molecular dynamics simulations of water in cylindrical hydrophilic pores with diameters of 1.5 and 3 nm were performed to explore the phase behavior and the nucleation dynamics of the confined fluid as a function of the percentage of volume filled f. The interactions of water with the pore wall were considered to be identical to the interactions between water molecules. At low water contents, a...

Non-point source pesticide pollution is a concern for wetlands in the prairie pothole region (PPR). Recent studies have demonstrated that reduced sulfur species (e.g., bisulfide and polysulfides) in PPR wetland pore waters directly undergo reactions with chloroacetanilide and dinitroaniline compounds. In this paper, the abiotic transformation of two organophosphate compounds, chlorpyrifos and c...

PURPOSE To implement and validate a previously proposed ultra-short echo time method for measuring collagen-bound- and pore-water concentrations in bone based on their T2 differences. METHODS Clinically compatible ultra-short echo time image sequences for quantitative T2 -based bound and pore-water imaging in bone were implemented and validated on a 3T human scanner and a 4.7T small bore syst...

The infrared spectra of water confined in well controlled pore glasses were recorded as a function of the pore size ranging from 8 to 320 nm and in the 30-4000 cm(-1) spectral range using the ATR technique. The experiments prove that even in the large pores, the water network is significantly perturbed. The energy of the connectivity (or hindered translation) band (around 150 cm(-1)) is found t...

PURPOSE MRI of cortical bone has the potential to offer new information about fracture risk. Current methods are typically performed with 3D acquisitions, which suffer from long scan times and are generally limited to extremities. This work proposes using 2D UTE with half pulses for quantitatively mapping bound and pore water in cortical bone. METHODS Half-pulse 2D UTE methods were implemente...

Moderate elevated vertical methane (CH4) flux is associated with sediment accretion and raised fluid expulsion at the Hikurangi subduction margin, located along the northeast coast of New Zealand. This focused CH4 flux contributes to the cycling of inorganic and organic carbon in solid phase sediment and pore water. Along a 7 km offshore transect across the Porangahau Ridge, vertical CH4 flux r...

The influenza A virus M2 protein is a pH-gated and amantadine-inhibited proton channel important for the virus life cycle. Proton conduction by M2 is known to involve water; however direct experimental evidence of M2-water interaction is scarce. Using (1)H spin diffusion solid-state NMR, we have now determined the water accessibility of the M2 transmembrane domain (M2-TM) in virus-envelope-mime...

A new polymorph crystalline silica composition having uniform pore dimensions were synthesized by calcining a crystalline hydrated alkyl-ammonium silicate. The pore dimensions approximately were 6 angstrom for silicalite-1 and 11 angstrom for silicalite-2 units. The silicalite-1 was prepared hydrothermally at a pH of about 10 from a reaction mixture consist of water, amorphous silica and a ...

In this paper we study the properties of pores formed by OmpF porin from Escherichia coli, based on a molecular dynamics simulation of the OmpF trimer, 318 palmitoyl-oleoyl-phosphatidylethanolamine lipids, 27 Na+ ions, and 12,992 water molecules. After equilibration and a nanosecond production run, the OmpF trimer exhibits a C-alpha root mean square deviation from the crystal structure of 0.23 ...