Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations.

  title={Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations.},
  author={Narjes Ansari and Tarak Karmakar and Michele Parrinello},
  journal={Journal of chemical theory and computation},
Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of constant chemical potential molecular dynamics (CμMD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility… 
2 Citations

Figures from this paper

Recent progress on multiscale modeling of electrochemistry
Computational electrochemistry, an important branch of electrochemistry, has shown its advantages in studying electrode/electrolyte interfaces, such as the structures of electric double layers.


Solubility of KF in water by molecular dynamics using the Kirkwood integration method
We have studied the solubility of potassium fluoride in aqueous solution at near ambient condition, using a simple modeling for the ion and water interactions and computing the values of the chemical
Computational methodology for solubility prediction: Application to the sparingly soluble solutes.
The approach can predict the solubility of OPLS-AA-based (Optimized Potentials for Liquid Simulations All Atomic) naphthalene in SPC (Simple Point Charge) water in good agreement with experimental data at various temperatures and pressures.
Thermodynamic properties of methane/water interface predicted by molecular dynamics simulations.
It is shown that both the change of methane solubilities in pressure and position of maximum methane density profile at the interface are independent of pressure up to about 2 MPa.
Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential.
This work develops a spherical variant of the constant chemical potential molecular dynamics simulation method that allows determining the crystal nucleus size and nucleation rates at constant supersaturation and studies the homogeneous nucleation of sodium chloride from its supersaturated aqueous solution.
Molecular dynamics simulations of solutions at constant chemical potential.
The present work proposes the Constant Chemical Potential Molecular Dynamics (CμMD) method, which introduces an external force that controls the environment of the chemical process of interest, and applies it to the paradigmatic case of urea crystallization in aqueous solution.
Solubility of KF and NaCl in water by molecular simulation.
The solubility of two ionic salts, namely, KF and NaCl, in water has been calculated by Monte Carlo molecular simulation using the extended simple point charge model (SPC/E), and the interaction between water and ions with the Smith-Dang model.
Solubility prediction from first principles: a density of states approach.
A novel method to predict the solubility of molecules using a density of states (DOS) approach from classical molecular simulation, which offers a potential route tosolubility prediction for large (including drug-like) molecules over a range of temperatures and pressures, all from a modest number of simulations.
Prediction of drug solubility from Monte Carlo simulations.
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab initio molecular dynamics simulations in conjunction with an instantaneous surface definition and it is found that one of the OH bonds of theWater molecules in the topmost layer is pointing out of thewater into the vapor phase, while the orientation of the underlying layer is reversed.