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Chemicals, plastics and rubber industries

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Development of complex classical force fields through force matching to ab initio data: Application to a room-temperature ionic liquid

Article Abstract:

A new method of the optimization of classical molecular dynamics (MD) force fields of general functional form through the use of force matching is presented that yields an improved potential for ionic liquid dimethylimidazolium chloride ([dmim]Cl) based on the ab initio MD simulation data. Some of the possible changes, its application and the general suitability of common potential energy functions used within many ionic liquid force fields are described.

Metal ions, Structure

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Structure and dynamics of a confined ionic liquid. Topics of relevance to dye-sensitized solar cells

Article Abstract:

The behavior of a model ionic liquid (IL) confined between two parallel walls is studied laying focus on confinement effects on the structure and dynamics of the ions, and its impact on the charge-transport capacity. The results reveal a structure of layers parallel to the wall that leads to an oscillatory profile in the electrostatic potential.

Electrostatics, Charge transfer, Solar cells, Solar batteries

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Polarization relaxation in an ionic liquid confined between electrified walls

Article Abstract:

Molecular dynamics simulations are used to study the response of a room temperature molten salt to an external electric field when it is confined to a nanoslit. The spectrum of charge density fluctuations in the bulk is used to describe the relaxation of the polarization in the confined system.

Charge density waves

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