The Experts below are selected from a list of 217656 Experts worldwide ranked by ideXlab platform
Andreas Heuer - One of the best experts on this subject based on the ideXlab platform.
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simulation study of the lithium ion Transport Mechanism in ternary polymer electrolytes the critical role of the segmental mobility
Journal of Physical Chemistry B, 2014Co-Authors: Diddo Diddens, Andreas HeuerAbstract:We present an extensive molecular dynamics (MD) simulation study of the lithium ion Transport in ternary polymer electrolytes consisting of poly(ethylene oxide) (PEO), lithium-bis(trifluoromethane)sulfonimide (LiTFSI), and the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide (PYR13TFSI). In particular, we focus on two different strategies by which the ternary electrolytes can be devised, namely by (a) adding the ionic liquid to PEO20LiTFSI and (b) substituting the PEO chains in PEO20LiTFSI by the ionic liquid. To grasp the changes of the overall lithium Transport Mechanism, we employ an analytical, Rouse-based cation Transport model (Maitra et al. Phys. Rev. Lett. 2007, 98, 227802), which has originally been devised for binary PEO-based electrolytes. This model distinguishes three different microscopic Transport Mechanisms, each quantified by an individual time scale. In the course of our analysis, we extend this mathematical description to account for an entirely new Transport...
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lithium ion Transport Mechanism in ternary polymer electrolyte ionic liquid mixtures a molecular dynamics simulation study
ACS Macro Letters, 2013Co-Authors: Diddo Diddens, Andreas HeuerAbstract:The lithium Transport Mechanism in ternary polymer electrolytes, consisting of PEO20LiTFSI and various fractions of the ionic liquid PYR13TFSI, is investigated by means of MD simulations. This is motivated by recent experimental findings (Passerini et al. Electrochim. Acta2012, 86, 330), which demonstrated that these materials display an enhanced lithium mobility relative to their binary counterpart PEO20LiTFSI. In order to grasp the underlying microscopic scenario giving rise to these observations, we employ an analytical, Rouse-based cation Transport model (Maitra et al. Phys. Rev. Lett.2007, 98, 227802), which has originally been devised for conventional polymer electrolytes. This model describes the cation Transport via three different Mechanisms, each characterized by an individual time scale. It turns out that also in the ternary electrolytes essentially all lithium ions are coordinated by PEO chains, thus, ruling out a Transport Mechanism enhanced by the presence of ionic-liquid molecules. Rather, ...
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lithium ion Transport Mechanism in ternary polymer electrolyte ionic liquid mixtures a molecular dynamics simulation study
arXiv: Soft Condensed Matter, 2012Co-Authors: Diddo Diddens, Andreas HeuerAbstract:The lithium Transport Mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD simulations. This is motivated by recent experimental findings [Passerini et al., Electrochim. Acta 2012, 86, 330-338], which demonstrated that these materials display an enhanced lithium mobility relative to their binary counterpart PEO/LiTFSI. In order to grasp the underlying microscopic scenario giving rise to these observations, we employ an analytical, Rouse-based cation Transport model [Maitra at al., PRL 2007, 98, 227802], which has originally been devised for conventional polymer electrolytes. This model describes the cation Transport via three different Mechanisms, each characterized by an individual time scale. It turns out that also in the ternary electrolytes essentially all lithium ions are coordinated by PEO chains, thus ruling out a Transport Mechanism enhanced by the presence of ionic-liquid molecules. Rather, the plasticizing effect of the ionic liquid contributes to the increased lithium mobility by enhancing the dynamics of the PEO chains and consequently also the motion of the attached ions. Additional focus is laid on the prediction of lithium diffusion coefficients from the simulation data for various chain lengths and the comparison with experimental data, thus demonstrating the broad applicability of our approach.
Pierre A Jacobs - One of the best experts on this subject based on the ideXlab platform.
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physico chemical interpretation of the srnf Transport Mechanism for solutes through dense silicone membranes
Journal of Membrane Science, 2004Co-Authors: Lieven E M Gevers, Griet Meyen, Koen De Smet, Peggy Van De Velde, Filip Du Prez, Ivo F J Vankelecom, Pierre A JacobsAbstract:A laboratory prepared PDMS-membrane was used as a reference material to elucidate the Transport Mechanism for solvent resistant nanofiltration (SRNF). Together with the commercially available MPF-50 membrane, its physico-chemical properties were first well characterised by means of FEG-SEM and elemental analysis of the top-layer (XPS). Compaction was studied in order to allow a correct interpretation of the data obtained from the filtration of several solvents through these membranes. A tentative physico-chemical interpretation of the Transport Mechanism of solvents through both membranes was finally formulated.
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physico chemical interpretation of the srnf Transport Mechanism for solutes through dense silicone membranes
Journal of Membrane Science, 2004Co-Authors: Lieven E M Gevers, Griet Meyen, Koen De Smet, Filip Du Prez, Ivo F J Vankelecom, Peggy Van De Velde, Pierre A JacobsAbstract:A laboratory prepared PDMS-membrane was used as a reference material to elucidate the Transport Mechanism for solvent resistant nanofiltration (SRNF). Together with the commercially available MPF-50 membrane, its physico-chemical properties were first well characterised by means of FEG-SEM and elemental analysis of the top-layer (XPS). Compaction was studied in order to allow a correct interpretation of the data obtained from the filtration of several solvents through these membranes. A tentative physico-chemical interpretation of the Transport Mechanism of solvents through both membranes was finally formulated.
Diddo Diddens - One of the best experts on this subject based on the ideXlab platform.
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simulation study of the lithium ion Transport Mechanism in ternary polymer electrolytes the critical role of the segmental mobility
Journal of Physical Chemistry B, 2014Co-Authors: Diddo Diddens, Andreas HeuerAbstract:We present an extensive molecular dynamics (MD) simulation study of the lithium ion Transport in ternary polymer electrolytes consisting of poly(ethylene oxide) (PEO), lithium-bis(trifluoromethane)sulfonimide (LiTFSI), and the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide (PYR13TFSI). In particular, we focus on two different strategies by which the ternary electrolytes can be devised, namely by (a) adding the ionic liquid to PEO20LiTFSI and (b) substituting the PEO chains in PEO20LiTFSI by the ionic liquid. To grasp the changes of the overall lithium Transport Mechanism, we employ an analytical, Rouse-based cation Transport model (Maitra et al. Phys. Rev. Lett. 2007, 98, 227802), which has originally been devised for binary PEO-based electrolytes. This model distinguishes three different microscopic Transport Mechanisms, each quantified by an individual time scale. In the course of our analysis, we extend this mathematical description to account for an entirely new Transport...
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lithium ion Transport Mechanism in ternary polymer electrolyte ionic liquid mixtures a molecular dynamics simulation study
ACS Macro Letters, 2013Co-Authors: Diddo Diddens, Andreas HeuerAbstract:The lithium Transport Mechanism in ternary polymer electrolytes, consisting of PEO20LiTFSI and various fractions of the ionic liquid PYR13TFSI, is investigated by means of MD simulations. This is motivated by recent experimental findings (Passerini et al. Electrochim. Acta2012, 86, 330), which demonstrated that these materials display an enhanced lithium mobility relative to their binary counterpart PEO20LiTFSI. In order to grasp the underlying microscopic scenario giving rise to these observations, we employ an analytical, Rouse-based cation Transport model (Maitra et al. Phys. Rev. Lett.2007, 98, 227802), which has originally been devised for conventional polymer electrolytes. This model describes the cation Transport via three different Mechanisms, each characterized by an individual time scale. It turns out that also in the ternary electrolytes essentially all lithium ions are coordinated by PEO chains, thus, ruling out a Transport Mechanism enhanced by the presence of ionic-liquid molecules. Rather, ...
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lithium ion Transport Mechanism in ternary polymer electrolyte ionic liquid mixtures a molecular dynamics simulation study
arXiv: Soft Condensed Matter, 2012Co-Authors: Diddo Diddens, Andreas HeuerAbstract:The lithium Transport Mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD simulations. This is motivated by recent experimental findings [Passerini et al., Electrochim. Acta 2012, 86, 330-338], which demonstrated that these materials display an enhanced lithium mobility relative to their binary counterpart PEO/LiTFSI. In order to grasp the underlying microscopic scenario giving rise to these observations, we employ an analytical, Rouse-based cation Transport model [Maitra at al., PRL 2007, 98, 227802], which has originally been devised for conventional polymer electrolytes. This model describes the cation Transport via three different Mechanisms, each characterized by an individual time scale. It turns out that also in the ternary electrolytes essentially all lithium ions are coordinated by PEO chains, thus ruling out a Transport Mechanism enhanced by the presence of ionic-liquid molecules. Rather, the plasticizing effect of the ionic liquid contributes to the increased lithium mobility by enhancing the dynamics of the PEO chains and consequently also the motion of the attached ions. Additional focus is laid on the prediction of lithium diffusion coefficients from the simulation data for various chain lengths and the comparison with experimental data, thus demonstrating the broad applicability of our approach.
Lieven E M Gevers - One of the best experts on this subject based on the ideXlab platform.
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physico chemical interpretation of the srnf Transport Mechanism for solutes through dense silicone membranes
Journal of Membrane Science, 2004Co-Authors: Lieven E M Gevers, Griet Meyen, Koen De Smet, Peggy Van De Velde, Filip Du Prez, Ivo F J Vankelecom, Pierre A JacobsAbstract:A laboratory prepared PDMS-membrane was used as a reference material to elucidate the Transport Mechanism for solvent resistant nanofiltration (SRNF). Together with the commercially available MPF-50 membrane, its physico-chemical properties were first well characterised by means of FEG-SEM and elemental analysis of the top-layer (XPS). Compaction was studied in order to allow a correct interpretation of the data obtained from the filtration of several solvents through these membranes. A tentative physico-chemical interpretation of the Transport Mechanism of solvents through both membranes was finally formulated.
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physico chemical interpretation of the srnf Transport Mechanism for solutes through dense silicone membranes
Journal of Membrane Science, 2004Co-Authors: Lieven E M Gevers, Griet Meyen, Koen De Smet, Filip Du Prez, Ivo F J Vankelecom, Peggy Van De Velde, Pierre A JacobsAbstract:A laboratory prepared PDMS-membrane was used as a reference material to elucidate the Transport Mechanism for solvent resistant nanofiltration (SRNF). Together with the commercially available MPF-50 membrane, its physico-chemical properties were first well characterised by means of FEG-SEM and elemental analysis of the top-layer (XPS). Compaction was studied in order to allow a correct interpretation of the data obtained from the filtration of several solvents through these membranes. A tentative physico-chemical interpretation of the Transport Mechanism of solvents through both membranes was finally formulated.
Griet Meyen - One of the best experts on this subject based on the ideXlab platform.
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physico chemical interpretation of the srnf Transport Mechanism for solutes through dense silicone membranes
Journal of Membrane Science, 2004Co-Authors: Lieven E M Gevers, Griet Meyen, Koen De Smet, Peggy Van De Velde, Filip Du Prez, Ivo F J Vankelecom, Pierre A JacobsAbstract:A laboratory prepared PDMS-membrane was used as a reference material to elucidate the Transport Mechanism for solvent resistant nanofiltration (SRNF). Together with the commercially available MPF-50 membrane, its physico-chemical properties were first well characterised by means of FEG-SEM and elemental analysis of the top-layer (XPS). Compaction was studied in order to allow a correct interpretation of the data obtained from the filtration of several solvents through these membranes. A tentative physico-chemical interpretation of the Transport Mechanism of solvents through both membranes was finally formulated.
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physico chemical interpretation of the srnf Transport Mechanism for solutes through dense silicone membranes
Journal of Membrane Science, 2004Co-Authors: Lieven E M Gevers, Griet Meyen, Koen De Smet, Filip Du Prez, Ivo F J Vankelecom, Peggy Van De Velde, Pierre A JacobsAbstract:A laboratory prepared PDMS-membrane was used as a reference material to elucidate the Transport Mechanism for solvent resistant nanofiltration (SRNF). Together with the commercially available MPF-50 membrane, its physico-chemical properties were first well characterised by means of FEG-SEM and elemental analysis of the top-layer (XPS). Compaction was studied in order to allow a correct interpretation of the data obtained from the filtration of several solvents through these membranes. A tentative physico-chemical interpretation of the Transport Mechanism of solvents through both membranes was finally formulated.
