Inner shell definition and absolute hydration free energy of K+(aq) on the basis of quasi-chemical theory and ab initio molecular dynamics

2004 ◽  
Vol 6 (8) ◽  
pp. 1966-1969 ◽  
Author(s):  
Susan B. Rempe ◽  
D. Asthagiri ◽  
Lawrence R. Pratt
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Hydration Free Energy ◽  
Chemical Theory

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>

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>

scholarly journals Exploring the free energy surface using ab initio molecular dynamics

2016 ◽  
Vol 144 (16) ◽  
pp. 164101 ◽  
Author(s):  
Amit Samanta ◽  
Miguel A. Morales ◽  
Eric Schwegler
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Molecular Dynamics ◽  
Free Energy Surface

scholarly journals Ultrafast proton transport in water-methanol mixtures

2019 ◽  
Vol 205 ◽  
pp. 09004
Author(s):  
Maria Ekimova ◽  
Felix Hoffmann ◽  
Gul Bekcioglu-Neff ◽  
Aidan Rafferty ◽  
Erik T. J. Nibbering ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Proton Transport ◽  
Ab Initio Molecular Dynamics ◽  
Transport Pathway ◽  
Pump Probe ◽  
Dynamics Simulations

Femtosecond UV/IR pump-probe experiments and ab initio molecular dynamics simulations of 7-hydroxyquinoline in water-methanol mixtures demonstrate an unexpectedly dominant OH-/CH3O- transport pathway but consistent with a solvent-dependent photoacidity free energy-reactivity correlation behaviour.

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