A density functional theory study of the hydrates of NH3.H2SO4 and its implications for the formation of new atmospheric particles

Article Abstract:

The hydrates of NH3.H2SO4.nH2O for n = 0-5 and NH3.(H2SO4)2.H2O were studied using the density functional molecular orbital theory at the B3LYP/6-311++G(2d, 2p) level of theory. Neutrals of the first four NH3.H2SO4.nH2O clusters (n = 0-4) spontaneously formed and were determined to be hydrogen-bonded molecular complexes of H2SO4, H2O, and NH3. Double ions clusters containing a NH4+ cation and a HSO4- anion spontaneously formed in clusters of NH3.H2SO4.nH2O where n = 1-5. NH3 has no role in the initialization of new atmospheric particles.

Usage, Ammonia, Aerosols, Density functionals, Density functional theory, Ammonium sulphate, Ammonium sulfate

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Thermal expansivity for sI and sII clathrate Hydrates

Article Abstract:

The hydrate thermal expansivities measured for both sI and sII hydrates reveal that the absolute volume of a hydrate at a given temperature was highly dependent on the hydrate guest, with the hydrate volume dominated by the large guest in a mixture.

Analysis, Thermal properties, Expansion (Heat), Thermal expansion, Gas hydrates

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A theory of lattice distortion in gas hydrates

Article Abstract:

Research discussing the effect of lattice stretching as a result of constant pressure molecular dynamic simulations of gas hydrates with guests of differing sizes is presented.

Lattice dynamics, Molecular dynamics, Hydrates

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