A Matter of Quantum Voltages

Journal Article · Fri Nov 14 04:00:00 EST 2014 · Journal of Chemical Physics, 141(18):Article No. 18C534

DOI:https://doi.org/10.1063/1.4898797· OSTI ID:1166863

Sellner, Bernhard; Kathmann, Shawn M.

Voltages inside matter are relevant to crystallization, materials science, biology, catalysis, and aqueous chemistry. Electron holography is able to measure the variation of voltages in matter and modern supercomputers allow the calculation of quantum voltages with practically unlimited spatial and temporal resolution of bulk systems. Of particular interest is the Mean Inner Potential (Vo) - the spatial average of these voltages. Voltages are very sensitive to the distribution of electrons and provide metrics to understand interactions in condensed phases. In the present study, we find excellent agreement with measurements of Vo for vitrified water and salt crystals and demonstrate the impact of covalent and ionic bonding as well as intermolecular/atomic interactions. Furthermore, we predict Vo as well as the fluctuations of these voltages in aqueous NaCl electrolytes and characterize the changes in their behavior as the resolution increases below the size of atoms. This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1166863
• Report Number(s): PNNL-SA-102052; KC0301020
• Journal Information: Journal of Chemical Physics, 141(18):Article No. 18C534, Journal Name: Journal of Chemical Physics, 141(18):Article No. 18C534
• Country of Publication: United States
• Language: English

Related Subjects

Mean inner potential
Voltages
charge redistribution
concentrated aqueous electrolyte
electron Holography/tomography
electronic structure