Kinetics of proton transport in water
Article Abstract:
A theoretical framework is presented, which rationalizes the excess proton mobility, based on the computer simulations, theory of proton transfer (PT) in condensed media, and analysis of classical proton conductivity experiments over broad temperature ranges. A comparison between experimental data and molecular dynamics (MD) simulations shows that prototropic structural diffusion is determined by comparable contributions of the Zundel and hydrated hydronium states.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Molecular dynamics study of the structure and dynamics of water in cylindrical pores
Article Abstract:
Research was conducted to examine the structure and dynamics of confined water in cylindrical pores using molecular dynamics simulations. Both flexible (BJH) and rigid (TIP4P) models were employed in the study. The objective of the study is to obtain an overview of the characteristics of pure water in various simple models of cylindrical pores. Results indicate that water-filled narrow pores demonstrate interesting dynamic properties.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Single-molecule conductance of redox molecules in electrochemical scanning tunneling microscopy
Article Abstract:
The empirical details and theoretical assumption for 6-[1'-(6-mercapto-hexyl)-[4, 4] bipyridinium]-hexane-1-thiol iodide (6V6) wired between a gold electrode surface and tip in an in situ scanning tunneling microscopy configuration are discussed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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