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.

Science & research, Protons

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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.

Molecular structure

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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.

All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Mercaptans, Usage, Oxidation-reduction reaction, Oxidation-reduction reactions, Scanning tunneling microscopy, Thiols

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