Hydration free energy and potential of mean force for a model of the sodium chloride ion pair in supercritical water with ab initio solute–solvent interactions

2003 ◽  
Vol 118 (6) ◽  
pp. 2837 ◽  
Author(s):  
Wenbin Liu ◽  
Robert H. Wood ◽  
Douglas J. Doren
Keyword(s):  
Free Energy ◽  
Sodium Chloride ◽  
Ab Initio ◽  
Supercritical Water ◽  
Chloride Ion ◽  
Ion Pair ◽  
Potential Of Mean Force ◽  
Hydration Free Energy ◽  
Solvent Interactions

Solvation structure of a sodium chloride ion pair in water

1986 ◽  
Vol 108 (8) ◽  
pp. 1755-1761 ◽  
Author(s):  
Alan C. Belch ◽  
Max. Berkowitz ◽  
J. A. McCammon
Keyword(s):  
Sodium Chloride ◽  
Chloride Ion ◽  
Ion Pair ◽  
Solvation Structure

scholarly journals Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

2020 ◽  
Author(s):  
YU SHI ◽  
Carrie C. Doyle ◽  
Thomas L. Beck
Keyword(s):  
Neural Network ◽  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio ◽  
Deep Neural Network ◽  
Ab Initio Molecular Dynamics ◽  
Quadrupole Moments ◽  
Hydration Free Energy ◽  
Ion Hydration ◽  
Water Dipole

<div>We report a calculation scheme on water molecular dipole and quadrupole moments in the liquid phase through a Deep Neural Network (DNN) model. Employing the the Maximally Localized Wannier Functions (MLWF) for the valence electrons, we obtain the water moments through a post-process on trajectories from \textit{ab-initio} molecular dynamics (AIMD) simulations at the density functional theory (DFT) level. In the framework of the deep potential molecular dynamics (DPMD), we develop a scheme to train a DNN with the AIMD moments data. Applying the model, we calculate the contributions from water dipole and quadrupole moments to the electrostatic potential at the center of a cavity of radius 4.1 \AA\ as -3.87 V, referenced to the average potential in the bulk-like liquid region.</div><div>To unravel the ion-independent water effective local potential contribution to the ion hydration free energy, we estimate the 3rd cumulant term as -0.22 V from simulations totally over 6 ns, a time-scale inaccessible for AIMD calculations. </div>

Microscopic Hydration of the Sodium Chloride Ion Pair

2003 ◽  
Vol 125 (7) ◽  
pp. 1716-1717 ◽  
Author(s):  
Asao Mizoguchi ◽  
Yasuhiro Ohshima ◽  
Yasuki Endo
Keyword(s):  
Sodium Chloride ◽  
Chloride Ion ◽  
Ion Pair
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