Aqueous chloride solutions are ubiquitous and diverse; systems include sea water, atmospheric droplets, geological processes and biological organisms. However, despite considerable effort, a complete microscopic model of the hydration shell, and local electronic structure of the aqueous chloride ion and its dynamics has not been established. In this work we employ ab initio molecular dynamics t...

This study is about Complexes of Li doped silicon carbide nanotube with Thymine and Cytosine ingas phase and aqueous solutions. Li doped silicon carbide nanotube and its pyrimidine nucleobasecompounds were first modeled by Quantum mechanical calculations in gas phase and in water.Calculated binding energies indicated the stronger ability of thymine to functionalize silicon carbidenanotube than ...

A variety of analytical and computational models have been proposed to answer the question of why some protein structures are more ‘‘designable’’ ~i.e., have more sequences folding into them! than others. One class of analytical and statistical-mechanical models has approached the designability problem from a thermodynamic viewpoint. These models highlighted specific structural features importa...

objective(s): first principles calculations were performed to study four multiple sclerosis drugs namely, ampyra, fingolimod, mitoxantrone and eliprodil in gas and liquid phases using density functional theory (dft). computational chemistry simulations were carried out to compare calculated quantum chemical parameters for ampyra, fingolimod, mitoxantrone and eliprodil. materials and methods: al...

To investigate the effect of hydration on the diffusion of sodium ions through the aluminum-doped zeolite BEA system (Si/Al ) 30), we used the grand canonical Monte Carlo (GCMC) method to predict the water absorption into aluminosilicate zeolite structure under various conditions of vapor pressure and temperature, followed by molecular dynamics (MD) simulations to investigate how the sodium dif...

A highlight on reshaping aqueous electrolyte solvation structure for high-energy batteries is provided. Firstly, the recent key design routes regulating to widen electrochemical stability window (ESW) of are briefly summarized. Then, groundbreaking work Wang et al. using urea as diluent elaborated. Finally, significance Wang's highlighted.

Considering the influences of electrostatic potential Phi upon the change of solute charge distribution deltarho and rho upon the change deltaPhi at the same time, a more reasonable integral formula of dG = (1/2) integral (V) (rhodeltaPhi + Phideltarho)dV is used to calculate the change of the electrostatic free energy in charging the solute-solvent system to a nonequilibrium state, instead of ...

We construct a variational explicit-solute implicit-solvent model for the solvation of molecules. Central in this model is an effective solvation free-energy functional that depends solely on the position of solute-solvent interface and solute atoms. The total free energy couples altogether the volume and interface energies of solutes, the solute-solvent van der Waals interactions, and the solu...