Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

Density functional tight binding (DFTB), which is ∼100-1000 times faster than full density functional theory (DFT), has been used to simulate the structure and properties of protic ionic liquid (IL) ions, clusters of ions and the bulk liquid. Proton affinities for a wide range of IL cations and anions determined using DFTB generally reproduce G3B3 values to within 5-10 kcal/mol. The structures ...

Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach

Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvat...

Lithium coordination in protic ionic liquids.

The lithium ion-ion interactions in protic ionic liquids can be very different compared to those in aprotic ionic liquids. In this study we show that, for equal lithium ion concentration, the lithium coordination number in protic ionic liquids is lower than that in aprotic ones. This lower coordination makes lithium ions more "free" to move in protic ionic liquids and it might have an important...

Density functional tight binding.

This paper reviews the basic principles of the density-functional tight-binding (DFTB) method, which is based on density-functional theory as formulated by Hohenberg, Kohn and Sham (KS-DFT). DFTB consists of a series of models that are derived from a Taylor series expansion of the KS-DFT total energy. In the lowest order (DFTB1), densities and potentials are written as superpositions of atomic ...

Classical Density Functional Theory of Ionic Liquids