Dynamics of solute-solvent interactions

Maeyer, L. C. M. De

doi:10.1351/pac198658081105

Cited by 2 publications

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“…The free energy and entropy change accompanying the electron solvation process in liquid ammonia are well documented experimentally; the entropy change AS = 1 8k. 35 As mentioned above, the solvent sheath molecules are known to be bond-ordered around the solvated electron, thus the large positive entropy change is, at first sight, somewhat surprising. In order to understand better this puzzling observation, we evaluated the Helmholtz free energy change for electron solvation, namely AA,= A -A0 (11) which is the difference between the free energy of a system with a solvated, fully charged electron and the same system with the electron charge, Q, set to zero.…”

Section: Entropy and Volume Change For Electron Solvationmentioning

confidence: 96%

Solvation of electrons, atoms and ions in liquid ammonia

Marchi¹,

Sprik²,

Klein³

1988

Faraday Discuss. Chem. Soc.

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Path-integral Monte Carlo calculations and molecular dynamics with an adaptive Gaussian basis set have been used to characterize the state of an electron solvated in liquid ammonia. Properties investigated include the trapping potential, the entropy and volume change on solvation, the absorption spectrum and the adiabatic dynamics of the electron in the ground state. The nature of the solvated electron in the bulk liquid is contrasted with the behaviour found for clusters of ammonia molecules. Results are also presented on the spontaneous ionization of sodium and caesium atoms immersed in liquid ammonia. Quantum SimulationsAs mentioned in the introduction, quantum Simulation techniques have revolutionized the study of quantum phenomena in condensedIn the context of the present Discussion, these techniques enabled us to study a quantum solute, such as an electron or positron, in a classical ~o i v e n t . ~~' ~~ If we are interested in equilibrium properties, then the Feynman path-integral formulation of quantum-statistical mechanics yields a straightforward computation

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Section: Entropy and Volume Change For Electron Solvationmentioning

confidence: 96%