Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

Partial atomic charges and their impact on the free energy of solvation

Free energies of solvation (ΔG) in water and n-octanol have been computed for common drug molecules by molecular dynamics simulations with an additive fixed-charge force field. The impact of the electrostatic interactions was investigated by computing the partial atomic charges with four methods that all fit the charges from the quantum mechanically determined electrostatic potential (ESP). Due...

Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects

We present a new set of geometry-based functional forms for parametrizing effective Coulomb radii and atomic surface tensions of organic solutes in water. In particular, the radii and surface tensions depend in some cases on distances to nearby atoms. Combining the surface tensions with electrostatic effects included in a Fock operator by the generalized Born model enables one to calculate free...

The Role of Carbonate Solvents on Lithium Intercalation into Graphite

Non- Ideality and Ion-Pairing in Saturated Aqueous Solution of Lithium Carbonate at 25°C

Using Solvent Evaporating and Atomic Emission Spectrophotometric methods, the solubility of Li2CO3 in waterat 25°C was determined. Comparing the value of thermodynamic solubility product constant, Ksp(th),(Ksp(tn) = exp(—AG.ss/RT)) of the mentioned salt to the value which is obtained from the observed solubility,shnolL-1 , and activity coefficients, f+ and f, which are estimated upon the extend...

Organizing atomic partial charges into a database

A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...