In the crystal of the title hydrated mol-ecular salt, C8H12NO(+)·Cl(-)·H2O, the water mol-ecule makes two O-H⋯Cl hydrogen bonds, generating [010] zigzag chains of alternating water mol-ecules and chloride ions. The cation is bonded to the chain by an O-H⋯O hydrogen bond and two weak C-H⋯Cl inter-actions. Weak aromatic π-π stacking [centroid-centroid separation = 3.5175 (15) Å] occurs between th...

In the title compound, C(12)H(15)NO(5), the dihedral angle between the benzene ring and the C atoms of the terminal isopropyl group is 83.48 (16)°. Intra-molecular N-H⋯O and O-H⋯O hydrogen bonds generate S(5) and S(6) rings, respectively. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, generating C(7) chains propagating in [001]. Weak aromatic π-π stacking [centroid-centroid sepa...

In the essentially planar (r.m.s. deviation = 0.023 Å) title compound, C(10)H(6)Br(2)O, an intra-molecular O-H⋯Br hydrogen bond generates an S(5) ring. In the crystal, mol-ecules are linked by an ⋯O-H⋯O-H⋯O- C(2) chain extending along [100], which involves the same H atom that participates in the intra-molecular hydrogen bond. Aromatic π-π inter-actions [centroid-centroid separation = 3.737 (4)...

In the crystal structure of the title compound, C17H12N2O2·2H2O, the carboxyl-ate group is linked via O-H⋯O hydrogen bonds to two water mol-ecules. The crystal packing is best described as parallel layers (viewed along the a axis) of viologen and water mol-ecules associated via O-H⋯O hydrogen bonds and π-π inter-actions, with a centroid-centroid separation of 3.8276 (9) Å.

In an attempt to brominate 1,4-diprop-oxy-9,10-anthra-quinone, a mixture of products, including the title compound, C14H7BrO4, was obtained. The mol-ecule is essentially planar (r.m.s. deviation = 0.029 Å) and two intra-molecular O-H⋯O hydrogen bonds occur. In the crystal, the mol-ecules are linked by weak C-H⋯O hydrogen bonds, Br⋯O contacts [3.240 (5) Å], and π-π stacking inter-actions [shorte...

In the title mol-ecule, C20H19NO2, the naphthalene ring system subtends a dihedral angle of 82.50 (7)° with the benzene ring and an intra-molecular N-H⋯O hydrogen bond closes an S(6) ring. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, which generate C(8) chains propagating in the [010] direction. The crystal structure also features weak π-π inter-actions [centroid-centroid sepa...

In the title compound, C12H11Cl3N2O4, the dihedral angle between the aromatic ring and the hydrazine (NH-N=C) grouping is 52.2 (3)°. The butanedioate groups exhibit planar conformations. An intra-molecular N-H⋯O hydrogen bond links the N-H group of the hydrazine to one of the meth-oxy groups of the butane-dioate moiety. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and π-π inter...

Pd-membranes used for hydrogen separation work at elevated temperatures under pressure causing plastic deformation of the membranes. The problem is complicated by the fact that these membranes are very thin. Preferable thickness varies between 1 and 5μm. Different mathematical approaches can be used for modelling of this complex situation. Variety of 2D and 3D ABAQUS models are tested for this ...

The properties of hydrogen-helium mixtures at Mbar pressures and intermediate temperatures (4000 to 10000 K) are calculated with first-principles molecular dynamics simulations. We determine the equation of state as a function of density, temperature, and composition and, using thermodynamic integration, we estimate the Gibbs free energy of mixing, thereby determining the temperature, at a give...

This paper presents wafer-scale palladium silver alloy membranes, fabricated with a sequence of wellknown thin film and silicon micromachining techniques. The membranes have been tested in a gas permeation system to determine the hydrogen permeability and hydrogen selectivity. Typical flow rates of 1 mol H2 /m.s have been measured with a minimal selectivity of 1500 for H2/He. The membranes have...