Monday, 2 October 2017: 08:20
National Harbor 4 (Gaylord National Resort and Convention Center)
T. Beck and T. Pollard (University of Cincinnati)
Establishing a single-ion free energy scale has been a long sought goal in electrochemistry. Besides the fundamental importance of this problem, its resolution impacts diverse areas such as ion density profiles near interfaces and force field development. While there is no unique way to disentangle the the chemical and electrostatic portions of the electrochemical potential, we discuss recent work aimed at a physically motivated separation. The resulting surface potential is an average potential that can influence ion distributions near interfaces. While this does not influence the equilibrium thermodynamics of a galvanic cell, the resulting distributions may affect the kinetics. This talk will summarize recent work in this area, including discussion of ions in water and in organic solvents such as ethylene carbonate and propylene carbonate. Classical and quantum simulations of ions in the organic solvents illustrate the importance of polarization for accurate modeling of solvation thermodynamics.
See more of: Molecular Modeling 1
See more of: L07: Computational Electrochemistry
See more of: Physical and Analytical Electrochemistry, Electrocatalysis, and Photoelectrochemistry
See more of: L07: Computational Electrochemistry
See more of: Physical and Analytical Electrochemistry, Electrocatalysis, and Photoelectrochemistry
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