Combined ab initio quantum mechanics and classical molecular dynamics studies of polyphosphazene polymer electrolytes: competitive solvation of Li(super +) and LiCF3SO3

Article Abstract:

Ab initio quantum mechanics (QM) and classical molecular dynamics (MD) simulations are employed to model an electrolyte composed of a polyphosphazene (PP), lithium triflate (LiCF3SO3) and water. Structures and energetics are systematically studied by QM for binary complexes of Li(super +), CF3SO3(super -), and Li(super +)CF3SO3(super -) with water or PP fragments, and for ternary combinations of Li(super +)CF3SO3(super -), PP fragments and water.

All Other Miscellaneous Chemical Product and Preparation Manufacturing, Chemical preparations, not elsewhere classified, Lithium Compounds, Polyelectrolytes, Molecular dynamics, Atomic properties, Phosphazo compounds, Polyphosphazenes

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Ab initio study of the lowest energy conformers and IR spectra of poly(amidoamine)-GO dendrimers

Article Abstract:

A systematic sequential procedure is used to find local minimum conformers corresponding to the lowest generation (GO), -NH2 and-OH-terminated, poly(amidoamine) (PAMAM) dendrimers, and their IR vibrational spectra using ab initio techniques. It is found that the most stable conformations of PAMAM-GO dendrimers in the gas phase have all their secondary amide groups in the trans conformation.

Nitrogen Compounds, Observations, Chemical reactions, Vibrational spectra

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