scholarly journals Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide

2007 ◽  
Vol 111 (2) ◽  
pp. 408-422 ◽  
Author(s):  
Casey P. Kelly ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Dimethyl Sulfoxide ◽  
Electrode Potential ◽  
Ion Solvation ◽  
Free Energies ◽  
Hydrogen Electrode ◽  
Normal Hydrogen Electrode ◽  
Normal Hydrogen ◽  
Solvation Free Energies

scholarly journals The Born Model Can Accurately Describe Electrostatic Ion Solvation.

2020 ◽  
Author(s):  
Timothy Duignan ◽  
Xiu Song Zhao
Keyword(s):  
Electrolyte Solutions ◽  
Ion Solvation ◽  
Water Model ◽  
Repulsive Interaction ◽  
Free Energies ◽  
Hydrogen Atoms ◽  
Ionic Charge ◽  
Born Model ◽  
Reasonable Choice ◽  
Solvation Free Energies

<p>Accurate models of the free energies of ions in solution are crucial for understanding and modelling the huge number of important applications where electrolyte solutions play a crucial role such as electrochemical energy storage. The Born model, developed to describe ion solvation free energies, is widely considered to be critically flawed as it predicts a linear response of water to ionic charge, which fails to match water's supposed intrinsic preference to solvate anions over cations. Here, we demonstrate that this asymmetric response observed in simulation is the result of an arbitrary choice that the oxygen atom should be the centre of a water molecule. We show that an alternative and reasonable choice, which places the centre 0.5 Å towards the hydrogen atoms, results in a linear and charge symmetric response of water to ionic charge for a classical water model consistent with the Born model. This asymmetry should therefore be regarded as a property of the short range repulsive interaction not an intrinsic electrostatic property of water. We also show that this new water centre results in a more reasonable neutral cavity potential. </p><p></p>

scholarly journals The Born model can accurately describe electrostatic ion solvation

2020 ◽  
Vol 22 (43) ◽  
pp. 25126-25135
Author(s):  
Timothy T. Duignan ◽  
X. S. Zhao
Keyword(s):  
Oxygen Atom ◽  
Linear Response ◽  
Ion Solvation ◽  
Response Model ◽  
Free Energies ◽  
Born Model ◽  
Repulsion Force ◽  
Solvation Free Energies

The solvation free energies of ions in water are consistent with the Born linear response model if the centre on which the ion–water repulsion force acts is moved from the oxygen atom towards the hydrogens.

scholarly journals Real single ion solvation free energies with quantum mechanical simulation

2017 ◽  
Vol 8 (9) ◽  
pp. 6131-6140 ◽  
Author(s):  
Timothy T. Duignan ◽  
Marcel D. Baer ◽  
Gregory K. Schenter ◽  
Christopher J. Mundy
Keyword(s):  
Ion Pairs ◽  
Electrolyte Solutions ◽  
Ion Solvation ◽  
Quantum Mechanical ◽  
Free Energies ◽  
Ongoing Debate ◽  
Mechanical Simulation ◽  
Solvation Free Energies

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known.

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

2011 ◽  
Vol 134 (24) ◽  
pp. 244508 ◽  
Author(s):  
Francesca Costanzo ◽  
Marialore Sulpizi ◽  
Raffaele Guido Della Valle ◽  
Michiel Sprik
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Electrode ◽  
Normal Hydrogen Electrode ◽  
Normal Hydrogen

Relationship between Electrical and Spontaneous Thrombosis

1969 ◽  
Vol 21 (02) ◽  
pp. 325-331 ◽  
Author(s):  
J.C Brown ◽  
S.M Lavelle ◽  
P.N Sawyer
Keyword(s):  
Factor Ix ◽  
Factor Xii ◽  
Hydrogen Electrode ◽  
Spontaneous Thrombosis ◽  
Normal Hydrogen Electrode ◽  
Intravascular Thrombosis ◽  
Platelet Deposition ◽  
Activation Factor ◽  
Normal Hydrogen

SummaryThe triggering of electrical thrombosis on electrodes depends on the coagulation steps prior to factor IX activation. Factor XII may be responsible for this phenomenon. The platelet may also play a role. It has been shown that platelet deposition is visible at potentials more positive than +0.3 V versus the normal hydrogen electrode. The same compounds which inhibit intravascular thrombosis will also impair electrical thrombosis.

scholarly journals Steering CO2electroreduction toward ethanol production by a surface-bound Ru polypyridyl carbene catalyst on N-doped porous carbon

2019 ◽  
Vol 116 (52) ◽  
pp. 26353-26358 ◽  
Author(s):  
Yanming Liu ◽  
Xinfei Fan ◽  
Animesh Nayak ◽  
Ying Wang ◽  
Bing Shan ◽  
...  
Keyword(s):  
Aqueous Solutions ◽  
Ethanol Production ◽  
Porous Carbon ◽  
Synergistic Effects ◽  
Molecular Complexes ◽  
Hydrogen Electrode ◽  
Normal Hydrogen Electrode ◽  
Carbene Complex ◽  
Significant Challenge ◽  
Normal Hydrogen

Electrochemical reduction of CO2to multicarbon products is a significant challenge, especially for molecular complexes. We report here CO2reduction to multicarbon products based on a Ru(II) polypyridyl carbene complex that is immobilized on an N-doped porous carbon (RuPC/NPC) electrode. The catalyst utilizes the synergistic effects of the Ru(II) polypyridyl carbene complex and the NPC interface to steer CO2reduction toward C2 production at low overpotentials. In 0.5 M KHCO3/CO2aqueous solutions, Faradaic efficiencies of 31.0 to 38.4% have been obtained for C2 production at −0.87 to −1.07 V (vs. normal hydrogen electrode) with 21.0 to 27.5% for ethanol and 7.1 to 12.5% for acetate. Syngas is also produced with adjustable H2/CO mole ratios of 2.0 to 2.9. The RuPC/NPC electrocatalyst maintains its activity during 3-h CO2-reduction periods.

scholarly journals Computing Ion Solvation Free Energies Using the Dipolar Poisson Model

2009 ◽  
Vol 113 (17) ◽  
pp. 5694-5697 ◽  
Author(s):  
Patrice Koehl ◽  
Henri Orland ◽  
Marc Delarue
Keyword(s):  
Poisson Model ◽  
Ion Solvation ◽  
Free Energies ◽  
Solvation Free Energies
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