The Experts below are selected from a list of 294 Experts worldwide ranked by ideXlab platform
Jiayu Dai - One of the best experts on this subject based on the ideXlab platform.
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Reduced Ionic Diffusion by the dynamic electron–ion collisions in warm dense hydrogen
Physics of Plasmas, 2021Co-Authors: Yunpeng Yao, Ke Chen, Qiyu Zeng, Dongdong Kang, Yong Hou, Jiayu DaiAbstract:The dynamic electron–ion collisions play an important role in determining the static and transport properties of warm dense matter (WDM). The electron force field (EFF) method is applied to study the Ionic transport properties of warm dense hydrogen. Compared with the results from quantum molecular dynamics and orbital-free molecular dynamics, the Ionic Diffusions are largely reduced by involving the dynamic collisions of electrons and ions. This physics is verified by the quantum Langevin molecular dynamics (QLMD) simulations, which includes electron–ion collision-induced friction (EI-CIF) into the dynamic equation of ions. Based on these new results, we proposed a model including the correction of collision-induced friction of the Ionic Diffusion. The CIF model has been verified to be valid in a wide range of densities and temperatures. We also compare the results with the Yukawa one-component plasma (YOCP) model and Effective OCP (EOCP) model. We proposed to calculate the self-Diffusion coefficients using the EOCP model modified by the CIF model to introduce the dynamic electron–ion collision effect.
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reduced Ionic Diffusion by the dynamic electron ion collisions in warm dense hydrogen
arXiv: Computational Physics, 2020Co-Authors: Yunpeng Yao, Ke Chen, Qiyu Zeng, Dongdong Kang, Yong Hou, Jiayu DaiAbstract:The dynamic electron-ion collisions play an important role in determining the static and transport properties of warm dense matter (WDM). Electron force field (eFF) method is applied to study the Ionic transport properties of warm dense hydrogen. Compared with the results from quantum molecular dynamics and orbital-free molecular dynamics, the Ionic Diffusions are largely reduced by involving the dynamic collisions of electrons and ions. This physics is verfied by the quantum Langevin molecular dynamics simulations, which includes electron-ion collisions induced friction into the dynamic equation of ions. Based on these new results, we proposed a model including the correction of collisions induced friction (CIF) of Ionic Diffusion. The CIF model has been verified to be valid at a wide range of density and temperature. We also compare the results with the one component plasma (OCP), Yukawa OCP (YOCP) and Effective OCP (EOCP) models, showing the significant effect of non-adibatic dynamics.
Yair Ein-eli - One of the best experts on this subject based on the ideXlab platform.
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Unveiling Ionic Diffusion in MgNiMnO_4 cathode material for Mg-ion batteries via combined computational and experimental studies
Journal of Solid State Electrochemistry, 2019Co-Authors: Hu Shasha, N. Yatom, J. Zaffran, M. Caspary Toroker, Monika Prill, Doron Aurbach, S. Biswas, Yair Ein-eliAbstract:A major challenge in the field of rechargeable Mg batteries is the development of high voltage/high capacity cathode materials. Naturally, a first step in a general search of cathode materials for Mg batteries should be following the plethora of cathode materials relevant to Li-ion batteries. Indeed, several compounds that were thoroughly studied in connection to Li-ion batteries were found to interact reversibly with Mg ions, as well. The functionality of metal ion batteries relies on an efficient Ionic transport within the electrodes’ active mass. In this study, we examined the extreme case of the MgNiMnO_4 material, using a combination of computational and experimental techniques. The scientific question being raised in this study was whether Mg ions can be extracted electrochemically from this compound. The experiments provided a negative answer and calculations based on density functional theory (DFT) + U showed that indeed Mg ions Diffusion in this material is energetically unfavorable. It was confirmed again how computational work can be very useful in predicting barriers for Ionic Diffusion in hosts and hence, can save much of tedious experimental works. Graphical abstract A combination of computational (Density Functional Theory (DFT) + U ) and experimental techniques were applied for a modeling of Mg Ionic movement in the MgNiMnO_4 crystal. We report here that Mg Diffusion is energetically unfavorable.
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Unveiling Ionic Diffusion in MgNiMnO 4 cathode material for Mg-ion batteries via combined computational and experimental studies
Journal of Solid State Electrochemistry, 2019Co-Authors: Hu Shasha, N. Yatom, J. Zaffran, M. Caspary Toroker, Monika Prill, Doron Aurbach, S. Biswas, Yair Ein-eliAbstract:A major challenge in the field of rechargeable Mg batteries is the development of high voltage/high capacity cathode materials. Naturally, a first step in a general search of cathode materials for Mg batteries should be following the plethora of cathode materials relevant to Li-ion batteries. Indeed, several compounds that were thoroughly studied in connection to Li-ion batteries were found to interact reversibly with Mg ions, as well. The functionality of metal ion batteries relies on an efficient Ionic transport within the electrodes’ active mass. In this study, we examined the extreme case of the MgNiMnO4 material, using a combination of computational and experimental techniques. The scientific question being raised in this study was whether Mg ions can be extracted electrochemically from this compound. The experiments provided a negative answer and calculations based on density functional theory (DFT) + U showed that indeed Mg ions Diffusion in this material is energetically unfavorable. It was confirmed again how computational work can be very useful in predicting barriers for Ionic Diffusion in hosts and hence, can save much of tedious experimental works.
Jonathan P Mailoa - One of the best experts on this subject based on the ideXlab platform.
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atomistic description of Ionic Diffusion in peo litfsi effect of temperature molecular weight and Ionic concentration
Macromolecules, 2018Co-Authors: Daniel J Brooks, Boris V Merinov, William A Goddard, Boris Kozinsky, Jonathan P MailoaAbstract:Understanding the Ionic Diffusion mechanism in polymer electrolytes is critical to the development of advanced lithium-ion batteries. We report here molecular dynamics-based characterization of structures and Diffusion in poly(ethylene oxide) (PEO) with lithium and bis(trifluoromethysulfonyl)imide (TFSI) ions imbedded into the PEO structure. We consider a range of temperatures (360–480 K), molecular weights (43, 22, 10, and 2 chains with 23, 45, 100, and 450 EO monomers, respectively), and ion concentrations (r = 0.02, 0.04, 0.06, and 0.08 Li:EO) for which there is experimental data. The found dependence of the Diffusion coefficients on these variables is in good agreement with experimental measurements. We then analyze how the Diffusion performance depends on details of the atomistic Diffusion mechanism, the motion of the Li and TFSI along the polymer chains and hopping between them, the role of polymer motion, the temperature dependence of the intrachain and interchain Diffusion contributions to the tot...
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Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration
Macromolecules, 2018Co-Authors: Daniel J Brooks, Boris V Merinov, William A Goddard, Boris Kozinsky, Jonathan P MailoaAbstract:Understanding the Ionic Diffusion mechanism in polymer electrolytes is critical to the development of advanced lithium-ion batteries. We report here molecular dynamics-based characterization of structures and Diffusion in poly(ethylene oxide) (PEO) with lithium and bis(trifluoromethysulfonyl)imide (TFSI) ions imbedded into the PEO structure. We consider a range of temperatures (360–480 K), molecular weights (43, 22, 10, and 2 chains with 23, 45, 100, and 450 EO monomers, respectively), and ion concentrations (r = 0.02, 0.04, 0.06, and 0.08 Li:EO) for which there is experimental data. The found dependence of the Diffusion coefficients on these variables is in good agreement with experimental measurements. We then analyze how the Diffusion performance depends on details of the atomistic Diffusion mechanism, the motion of the Li and TFSI along the polymer chains and hopping between them, the role of polymer motion, the temperature dependence of the intrachain and interchain Diffusion contributions to the tot...
Katsumi Miyazaki - One of the best experts on this subject based on the ideXlab platform.
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Ionic‐Diffusion Potential‐dependent Transport of a New Quinolone, Sparfloxacin, Across Rat Intestinal Brush‐border Membrane
Journal of Pharmacy and Pharmacology, 1998Co-Authors: Ken Iseki, Kaori Tsuji, Masahiro Takada, Mitsuru Sugawara, Michiya Kobayashi, Takeshi Hirano, Shozo Miyazaki, Katsumi MiyazakiAbstract:The mechanism of uptake of sparfloxacin, a new quinolone, by intestinal brush-border membrane vesicles was investigated to clarify whether there is a common transport process for new quinolones mediated by the Diffusion potential across the intestinal membrane bilayer. Sparfloxacin was taken up pH-dependently by rat intestinal brush-border membrane vesicles, behaviour analogous to that of organic cations including enoxacin and ciprofloxacin. Transient overshooting uptake of this quinolone was observed in the presence of an outward H + gradient. Momentary dissipation of the H + gradient by addition of carbonyl cyanide p-(trifluoromethoxy)phenylhydrazone did not affect the uptake of sparfloxacin, and a marked but incomplete reduction in the H + -sensitive overshooting uptake of sparfloxacin was apparent in the voltage-clamped brush-border membrane vesicles. Furthermore, a valinomycin-induced K + -Diffusion potential (interior negative) and an inward Cl - -Diffusion potential stimulated the initial uptake of sparfloxacin at pH 5.5. Sparfloxacin uptake was inhibited by tetracaine and imipramine. The inhibitory effect of these cations correlated well with changes in membrane surface charges induced by the presence of tetracaine or imipramine. These results indicate that sparfloxacin transport across the brush-border membrane depends upon the inside-negative Ionic Diffusion potential, that the H + - or K + -Diffusion-potential-dependent uptake of sparfloxacin by intestinal brush-border membrane vesicles is affected by the membrane surface potential and that inhibition of sparfloxacin uptake originates from changes in the membrane surface potential caused by the organic cations.
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Ionic-Diffusion potential-dependent transport of a new quinolone, sparfloxacin, across rat intestinal brush-border membrane.
The Journal of pharmacy and pharmacology, 1998Co-Authors: Ken Iseki, Kaori Tsuji, Masahiro Takada, Mitsuru Sugawara, Michiya Kobayashi, Takeshi Hirano, Shozo Miyazaki, Katsumi MiyazakiAbstract:The mechanism of uptake of sparfloxacin, a new quinolone, by intestinal brush-border membrane vesicles was investigated to clarify whether there is a common transport process for new quinolones mediated by the Diffusion potential across the intestinal membrane bilayer. Sparfloxacin was taken up pH-dependently by rat intestinal brush-border membrane vesicles, behaviour analogous to that of organic cations including enoxacin and ciprofloxacin. Transient overshooting uptake of this quinolone was observed in the presence of an outward H + gradient. Momentary dissipation of the H + gradient by addition of carbonyl cyanide p-(trifluoromethoxy)phenylhydrazone did not affect the uptake of sparfloxacin, and a marked but incomplete reduction in the H + -sensitive overshooting uptake of sparfloxacin was apparent in the voltage-clamped brush-border membrane vesicles. Furthermore, a valinomycin-induced K + -Diffusion potential (interior negative) and an inward Cl - -Diffusion potential stimulated the initial uptake of sparfloxacin at pH 5.5. Sparfloxacin uptake was inhibited by tetracaine and imipramine. The inhibitory effect of these cations correlated well with changes in membrane surface charges induced by the presence of tetracaine or imipramine. These results indicate that sparfloxacin transport across the brush-border membrane depends upon the inside-negative Ionic Diffusion potential, that the H + - or K + -Diffusion-potential-dependent uptake of sparfloxacin by intestinal brush-border membrane vesicles is affected by the membrane surface potential and that inhibition of sparfloxacin uptake originates from changes in the membrane surface potential caused by the organic cations.
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Transport Mechanisms of Enoxacin in Rat Brush-Border Membrane of Renal Cortex : Interaction with Organic Cation Transport System and Ionic Diffusion Potential Dependent Uptake
Biological & Pharmaceutical Bulletin, 1995Co-Authors: Takeshi Hirano, Mitsuru Sugawara, Ken Iseki, Masahiko Takada, Shozo Miyazaki, Katsumi MiyazakiAbstract:The mechanism of the renal transport of enoxacin (ENX) has been investigated using brush-border membrane vesicles (BBMVs) isolated from the rat renal cortex. The initial rate and time-course of ENX uptake were quite dependent upon the medium pH (pH 5.5>pH 7.5). The pH dependence was in accordance with the degree of catIonic form. Carbonyl cyanide p-(trifluoromethoxy) phenylhydrazone (FCCP) affected the transient uphill transport of ENX across the renal brush-border membrane in the presence of an outward-directed H+-gradient. The initial uptake was saturable, and transport kinetic parameters were given for a Km and Vmax of 0.59mM and 1.37 nmol/ (mg protein)/30s, respectively. On the other hand, an outward H+-gradient (pHin=5.5, out=7.5) dependent uptake of ENX was partially decreased by the voltage-clamped BBMVs. Furthermore, a valinomycin-induced K+-Diffusion potential (interior negative) was found to increase the uptake of ENX at pH5.5, which is catIonic from-rich. These results suggest that ENX uptake participates in not only the H+/organic cation antiport system for organic cation secretion but also the Ionic Diffusion potential (interior negative) dependent permeation through the membrane.
Yunpeng Yao - One of the best experts on this subject based on the ideXlab platform.
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Reduced Ionic Diffusion by the dynamic electron–ion collisions in warm dense hydrogen
Physics of Plasmas, 2021Co-Authors: Yunpeng Yao, Ke Chen, Qiyu Zeng, Dongdong Kang, Yong Hou, Jiayu DaiAbstract:The dynamic electron–ion collisions play an important role in determining the static and transport properties of warm dense matter (WDM). The electron force field (EFF) method is applied to study the Ionic transport properties of warm dense hydrogen. Compared with the results from quantum molecular dynamics and orbital-free molecular dynamics, the Ionic Diffusions are largely reduced by involving the dynamic collisions of electrons and ions. This physics is verified by the quantum Langevin molecular dynamics (QLMD) simulations, which includes electron–ion collision-induced friction (EI-CIF) into the dynamic equation of ions. Based on these new results, we proposed a model including the correction of collision-induced friction of the Ionic Diffusion. The CIF model has been verified to be valid in a wide range of densities and temperatures. We also compare the results with the Yukawa one-component plasma (YOCP) model and Effective OCP (EOCP) model. We proposed to calculate the self-Diffusion coefficients using the EOCP model modified by the CIF model to introduce the dynamic electron–ion collision effect.
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reduced Ionic Diffusion by the dynamic electron ion collisions in warm dense hydrogen
arXiv: Computational Physics, 2020Co-Authors: Yunpeng Yao, Ke Chen, Qiyu Zeng, Dongdong Kang, Yong Hou, Jiayu DaiAbstract:The dynamic electron-ion collisions play an important role in determining the static and transport properties of warm dense matter (WDM). Electron force field (eFF) method is applied to study the Ionic transport properties of warm dense hydrogen. Compared with the results from quantum molecular dynamics and orbital-free molecular dynamics, the Ionic Diffusions are largely reduced by involving the dynamic collisions of electrons and ions. This physics is verfied by the quantum Langevin molecular dynamics simulations, which includes electron-ion collisions induced friction into the dynamic equation of ions. Based on these new results, we proposed a model including the correction of collisions induced friction (CIF) of Ionic Diffusion. The CIF model has been verified to be valid at a wide range of density and temperature. We also compare the results with the one component plasma (OCP), Yukawa OCP (YOCP) and Effective OCP (EOCP) models, showing the significant effect of non-adibatic dynamics.
