The Experts below are selected from a list of 43512 Experts worldwide ranked by ideXlab platform
Pavel Jungwirth - One of the best experts on this subject based on the ideXlab platform.
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behavior of the eigen form of hydronium at the air water interface
Journal of Physical Chemistry A, 2011Co-Authors: Barbara Jagodacwiklik, Lukasz Cwiklik, Pavel JungwirthAbstract:Surface affinity of hydro-nium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H3O+ was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its Oxygen Side. Although there is no true hydrogen bonding with H3O+ acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.
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behavior of the eigen form of hydronium at the air water interface
Journal of Physical Chemistry A, 2011Co-Authors: Barbara Jagodacwiklik, Lukasz Cwiklik, Pavel JungwirthAbstract:Surface affinity of hydro-nium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H3O+ was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its Oxygen Side. Although there is no true hydrogen bonding with H3O+ acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.
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energetic origin of proton affinity to the air water interface
Journal of Physical Chemistry B, 2011Co-Authors: Hideaki Takahashi, Pavel Jungwirth, Kunihiro Maruyama, Yasuhito Karino, Akihiro Morita, Masayoshi Nakano, Nobuyuki MatubayasiAbstract:Recent experimental and theoretical studies showed the preference of the hydronium ion for the vapor/water interface. To investigate the mechanism responsible for the surface propensity of this ion, we performed a series of novel quantum chemical simulations combined with the theory of solutions. The solvation free energy of the H3O+ solute placed at the interface was obtained as −97.9 kcal/mol, being more stable by 3.6 kcal/mol than that of the solute embedded in the bulk. Further, we decomposed the solvation free energies into contributions from the water molecules residing in the Oxygen and the hydrogen Sides of the solute to clarify the origin of the surface preference. When the solute was displaced from the bulk to the interface, it was shown that the free energy contribution from the Oxygen Side is destabilized by ∼10 kcal/mol because of a reduction of the number of surrounding solvent water molecules. It was observed, however, that the free energy contribution due to the hydrogen Side of the solute...
Hari P. Dhar - One of the best experts on this subject based on the ideXlab platform.
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A unitized approach to regenerative solid polymer electrolyte fuel cells
Journal of Applied Electrochemistry, 1993Co-Authors: Hari P. DharAbstract:In this work on regenerative fuel cells, the initial part deals with water electrolysis using a cell design that closely resembled that of a solid polymer fuel cell. The electrolytes were Nafion® 117 and the Dow experimental membrane. The electrodes were Pt-on-C and Pt/Ir-on-C gas diffusion electrodes on the Oxygen Side and Pt-on-C on the hydrogen Side. Fuel cells were built with the above mentioned electrodes and membranes. These cells were run to obtain fuel cell and electrolysis data. Data for a maximum of five regenerative cycles were obtained. The current-potential data in the regenerative electrolysis were characterized by a gradual decay with time. The fuel cell data were very stable. The membrane-electrode assemblies were found in very good condition, and no visible corrosion of electrodes was evident.
Barbara Jagodacwiklik - One of the best experts on this subject based on the ideXlab platform.
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behavior of the eigen form of hydronium at the air water interface
Journal of Physical Chemistry A, 2011Co-Authors: Barbara Jagodacwiklik, Lukasz Cwiklik, Pavel JungwirthAbstract:Surface affinity of hydro-nium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H3O+ was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its Oxygen Side. Although there is no true hydrogen bonding with H3O+ acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.
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behavior of the eigen form of hydronium at the air water interface
Journal of Physical Chemistry A, 2011Co-Authors: Barbara Jagodacwiklik, Lukasz Cwiklik, Pavel JungwirthAbstract:Surface affinity of hydro-nium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H3O+ was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its Oxygen Side. Although there is no true hydrogen bonding with H3O+ acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.
Nobuyuki Matubayasi - One of the best experts on this subject based on the ideXlab platform.
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energetic origin of proton affinity to the air water interface
Journal of Physical Chemistry B, 2011Co-Authors: Hideaki Takahashi, Pavel Jungwirth, Kunihiro Maruyama, Yasuhito Karino, Akihiro Morita, Masayoshi Nakano, Nobuyuki MatubayasiAbstract:Recent experimental and theoretical studies showed the preference of the hydronium ion for the vapor/water interface. To investigate the mechanism responsible for the surface propensity of this ion, we performed a series of novel quantum chemical simulations combined with the theory of solutions. The solvation free energy of the H3O+ solute placed at the interface was obtained as −97.9 kcal/mol, being more stable by 3.6 kcal/mol than that of the solute embedded in the bulk. Further, we decomposed the solvation free energies into contributions from the water molecules residing in the Oxygen and the hydrogen Sides of the solute to clarify the origin of the surface preference. When the solute was displaced from the bulk to the interface, it was shown that the free energy contribution from the Oxygen Side is destabilized by ∼10 kcal/mol because of a reduction of the number of surrounding solvent water molecules. It was observed, however, that the free energy contribution due to the hydrogen Side of the solute...
Lukasz Cwiklik - One of the best experts on this subject based on the ideXlab platform.
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behavior of the eigen form of hydronium at the air water interface
Journal of Physical Chemistry A, 2011Co-Authors: Barbara Jagodacwiklik, Lukasz Cwiklik, Pavel JungwirthAbstract:Surface affinity of hydro-nium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H3O+ was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its Oxygen Side. Although there is no true hydrogen bonding with H3O+ acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.
-
behavior of the eigen form of hydronium at the air water interface
Journal of Physical Chemistry A, 2011Co-Authors: Barbara Jagodacwiklik, Lukasz Cwiklik, Pavel JungwirthAbstract:Surface affinity of hydro-nium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H3O+ was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its Oxygen Side. Although there is no true hydrogen bonding with H3O+ acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.
