Nanotube functionalization and polymer grafting: An ab initio study

Article Abstract:

A study is conducted to investigate the possible ways of functionalizing carbon nanotubes (CNTS) using the methoxy radical and the secondary butyl anion as initiators and their reactions with ethylene and epoxide, leading to polyethylene and polyepoxide-grafted nanotubes. The study predicts that both free radical and anionic functionalization methods are favorable and that the resulting products have free electrons and negative charges on the carbon and oxygen atoms at the free ends of ethylene and epoxide.

Cyclic Crude and Intermediate Manufacturing, Ethylene, Polymers, Nanotubes, Atomic properties

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An adiabatic linearized path integral approach for quantum time-correlation functions II: A cumulant expansion method for improving convergence

Article Abstract:

A method for improving convergence of adiabatic linearized time-correlation functions is presented, which is based on an exact rewriting of the linearized correlation function in terms of a cumulant expansion. The effectiveness of the new method is examined by applying it to the challenging computation of the diffusion of an excess electron in metal-molten salt solution.

Italy, Science & research, Research, Analysis, Quantum theory, Quantum mechanics, Diffusion bonding (Metals), Adiabatic processes (Thermodynamics)

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