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Full-Text Articles in Physical Sciences and Mathematics
Hydration Of The Pyrimidine Radical Cation And Stepwise Solvation Of Protonated Pyrimidine With Water, Methanol, And Acetonitrile, Ahmed M. Hamid, Pramod Sharma, M. Samy El-Shall, Rifaat Hilal, Shaaban Elroby, Saadullah G. Aziz, Abdulrahman O. Alyoubi
Hydration Of The Pyrimidine Radical Cation And Stepwise Solvation Of Protonated Pyrimidine With Water, Methanol, And Acetonitrile, Ahmed M. Hamid, Pramod Sharma, M. Samy El-Shall, Rifaat Hilal, Shaaban Elroby, Saadullah G. Aziz, Abdulrahman O. Alyoubi
Chemistry Publications
Equilibrium thermochemical measurements using an ion mobility drift cell technique have been utilized to investigate the binding energies and entropy changes associated with the stepwise hydration of the biologically significant ions pyrimidine radical cation and protonated pyrimidine. The binding energy of the hydrated pyrimidine radical cation is weaker than that of the proton-bound dimer pyrimidineH+(H2O) consistent with the formation of a weak carbon-based CHδ+··OH2 hydrogen bond (11.9 kcal/mol) and a stronger NH+··OH2 hydrogen bond (15.6 kcal/mol), respectively. Other proton-bound dimers such as pyrimidineH+(CH3OH) and pyrimidineH+(CH3CN) exhibit higher binding energies (18.2 kcal/mol and 22.8 kcal/mol, respectively) due to the higher proton …
Dynamics At A Janus Interface, M. Von Domaros, D. Bratko, B. Kirchner, A. Luzar
Dynamics At A Janus Interface, M. Von Domaros, D. Bratko, B. Kirchner, A. Luzar
Chemistry Publications
Electric field effects on water interfacial properties abound, ranging from electrochemical cells to nanofluidic devices to membrane ion channels. On the nanoscale, spontaneous orientational polarization of water couples with field alignment, resulting in an asymmetric wetting behavior of opposing surfacesa field-induced analogue of a chemically generated Janus interface. Using atomistic simulations, we uncover a new and significant field polarity (sign) dependence of the dipolar- orientation polarization dynamics in the hydration layer. Applying electric fields across a nanoparticle, or a nanopore, can lead to close to 2 orders of magnitude difference in response times of water polarization at opposite surfaces. Typical …