Bis(guanidinium) cyananilate

The asymmetric unit of the title compound, 2CH6N3 +·C8N2O4 2−, contains one half of a centrosymmetric 2,5-di­cyano-3,6-dioxocyclo­hexa-1,4-diene-1,4-diolate (cyananil­ate) anion and one guanidinium cation, which are connected by N—H⋯O and N—H⋯N hydrogen bonds into a three-dimensional network

Selective occupancy of methane by cage symmetry in TBAB ionic clathrate hydrate.

Methane trapped in the two distinct dodecahedral cages of the ionic clathrate hydrate of TBAB was studied by single crystal XRD and MD simulation

C-Methyl­calix[4]resorcinarene–1,4-bis­(pyridin-3-yl)-2,3-diaza-1,3-butadiene (1/2)

In the title compound, 2C12H10N4·C32H32O8, the calixarene adopts a rctt conformation with dihedral angles of 138.40 (1) and 9.10 (1)° between the opposite rings. The dihedral angles between the rings of the pyridine derivative are 8.80 (1) and 9.20 (1)°. In the crystal, adjacent C-methylcalix[4]resorcinarene molecules are connected into columns parallel to [010] by O—H⋯O hydrogen bonds. O—H⋯N hydrogen bonds between the axial phenoxyl groups and bipyridine molecules link the columns into sheets parallel to (011), which are connected by O—H⋯N hydrogen bonds. Further O—H⋯N hydrogen bonds link the bipyridine and C-methylcalix[4]resorcinarene molecules, giving rise to a three-dimensional network

Towards a Green Hydrate Inhibitor: Imaging Antifreeze Proteins on Clathrates

The formation of hydrate plugs in oil and gas pipelines is a serious industrial problem and recently there has been an increased interest in the use of alternative hydrate inhibitors as substitutes for thermodynamic inhibitors like methanol. We show here that antifreeze proteins (AFPs) possess the ability to modify structure II (sII) tetrahydrofuran (THF) hydrate crystal morphologies by adhering to the hydrate surface and inhibiting growth in a similar fashion to the kinetic inhibitor poly-N-vinylpyrrolidone (PVP). The effects of AFPs on the formation and growth rate of high-pressure sII gas mix hydrate demonstrated that AFPs are superior hydrate inhibitors compared to PVP. These results indicate that AFPs may be suitable for the study of new inhibitor systems and represent an important step towards the development of biologically-based hydrate inhibitors

Bis(guanidinium) chloranilate

The asymmetric unit of the title co-crystal, 2CH6N3 +·C6Cl2O4 2−, contains one half of a chloranilate anion and one guanidinium cation, which are connected by strong N—H⋯O hydrogen bonds into a two-dimensional network

Efficient Recovery of CO2 from Flue Gas by Clathrate Hydrate Formation in Porous Silica Gels

Thermodynamic measurements and NMR spectroscopic analysis were used to show that it is possible to recover CO2 from flue gas by forming a mixed hydrate that removes CO2 preferentially from CO2/N2 gas mixtures using water dispersed in the pores of silica gel. Kinetic studies with 1H NMR microimaging showed that the dispersed water in the silica gel pore system reacts readily with the gas, thus obviating the need for a stirred reactor and excess water. Hydrate phase equilibria for the ternary CO2-N2-water system in silica gel pores were measured, which show that the three-phase hydrate-water-rich liquid-vapor equilibrium curves were shifted to higher pressures at a specific temperature when the concentration of CO2 in the vapor phase decreased. 13C cross-polarization NMR spectral analysis and direct measurement of the CO2 content in the hydrate phase suggested that the mixed hydrate is structure I at gas compositions of more than 10 mol % CO2, and that the CO2 molecules occupy mainly the more abundant 51262 cages. This makes it possible to achieve concentrations of more than 96 mol % CO2 gas in the product after three cycles of hydrate formation and dissociation. 1H NMR microimaging showed that hydrate yields of better than 85%, based on the amount of water, could be obtained in 1 h when a steady state was reached, although ~90% of this yield was achieved after ~20 min of reaction time.NRC publication: Ye

Effect of small cage guests on hydrogen bonding of tetrahydrofuran in binary structure II clathrate hydrates

Molecular dynamics simulations of the pure structure II tetrahydrofuran clathrate hydrate and binary structure II tetrahydrofuran clathrate hydrate with CO2, CH4, H2S, and Xe small cage guests are performed to study the effect of the shape, size, and intermolecular forces of the small cages guests on the structure and dynamics of the hydrate. The simulations show that the number and nature of the guest in the small cage affects the probability of hydrogen bonding of the tetrahydrofuran guest with the large cage water molecules. The effect on hydrogen bonding of tetrahydrofuran occurs despite the fact that the guests in the small cage do not themselves form hydrogen bonds with water. These results indicate that nearest neighbour guest-guest interactions (mediated through the water lattice framework) can affect the clathrate structure and stability. The implications of these subtle small guest effects on clathrate hydrate stability are discussed.Peer reviewed: YesNRC publication: Ye