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Chemicals, plastics and rubber industries

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Thermochemical hole burning on a series of N-substituted morpholinium 7,7,8,8-tetracyanoquinodimethane charge-transfer complexes for data storage

Article Abstract:

A study is conducted to demonstrate the thermochemical hole burning (THB) effect on a series of N-substituted morpholinium 7,7,8,8-tetracyanoquinodimethane charge-transfer (C-T) complexes for ultra-high-density data storage. The correlation between the decomposition temperature, the larger the writing threshold value, that suggests the possibility of molecular design for optimizing the hole burning performance, is presented.

Methane, Chemical properties, Atomic properties

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Solvation of metal nanoparticles in a subcritical-supercritical fluid: a computer simulation study

Article Abstract:

Molecular dynamics simulations of passivated and bare gold nanoparticles immersed in ethane have been performed in the reduced temperature range 0.95-1.05 along the critical isochore of the solvent. The effects of temperature and passivation on the radial distribution of the solvent molecules about the center of the mass of the metal core and on the degree of solvation have been investigated.

Simulation methods, Simulation

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Theory of charge transport in polypeptides

Article Abstract:

A new analytic theory for 'distal' kinetics as a result of long charge transport model in polypeptides is presented. The result suggests that mean first passage time calculated from analytic model of some 164fs is in reasonable agreement with prior molecular dynamics calculations of some 140fs and supports the bifunctional model for charge transport and chemical reactions in polypeptides.

Electric properties, Polypeptides

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