Direct dynamics classical trajectory simulations of the O(super +) + CH4 reaction at hyperthermal energies

Article Abstract:

A Born-Oppenheimer direct dynamics simulation of the O(super +) + CH4 reaction at hyperthermal energies is carried out with the ground quartet state (PM3) Hamiltonian. The calculations performed at various collision energies with emphasis on high energy collision where this reaction is relevant to materials erosion studies in low Earth orbit and geosynchronous Earth orbit suggested that PM3 method may be applied directly to the study of O+ reactions with small alkane molecules and polymer surfaces.

Alkanes, Chlorine compounds

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Detection of bilayer packing stress and its release in lamellar-cubic phase transition by time-resolved fluorescence anisotropy

Article Abstract:

The phase behavior of a binary system consisting of egg yolk phosphatidyl-choline and monoolein (MO) and the changes in the local orientation order of lipids in a lamellar-bicontinuous cubic phase transition. It is suggested that packing stress generated by the addition of the nonlamellar-forming lipid is released by the phase transition.

Choline

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Nullspace approach to determine the elementary modes of chemical reaction systems

Article Abstract:

An approach, which first derives the basic vectors of null space and then calculates the elementary modes by an apt linear combination of the basic vectors, is discussed. To have an effective computation of modes, it is important to optimize the number of zeros in the null space.

Vector spaces, Vectors (Mathematics)

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