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| - The adsorption of solutes from a dilute liquid solution is of great technical importance but calculations of the local density of the solute and of the adsorption isotherm by standard molecular simulation yield large scattering with increasing dilution. As alternative the mean force (MF) method was suggested where the MF on a constrained solute molecule is integrated over a path from the bulk fluid to the wall. It has already been shown that the MF method gives reliable results for the relative local density, even at high dilution. Here, an extension of this method is introduced, where the absolute value of the bulk density is determined by particle balance. Thus, it is possible to calculate adsorption isotherms from the Henry regime to any finite concentration. Molecular dynamics simulations for the local density and the adsorption isotherm were performed for a model solution consisting of tetrahedral LennardJones (LJ) solvent and linear LJ solute molecules in contact with a plane wall. It is
- The adsorption of solutes from a dilute liquid solution is of great technical importance but calculations of the local density of the solute and of the adsorption isotherm by standard molecular simulation yield large scattering with increasing dilution. As alternative the mean force (MF) method was suggested where the MF on a constrained solute molecule is integrated over a path from the bulk fluid to the wall. It has already been shown that the MF method gives reliable results for the relative local density, even at high dilution. Here, an extension of this method is introduced, where the absolute value of the bulk density is determined by particle balance. Thus, it is possible to calculate adsorption isotherms from the Henry regime to any finite concentration. Molecular dynamics simulations for the local density and the adsorption isotherm were performed for a model solution consisting of tetrahedral LennardJones (LJ) solvent and linear LJ solute molecules in contact with a plane wall. It is (en)
- Adsorpce látek ze zředěných vodných roztoků má velkou technickou důležitost, ale výpočty lokální hustoty rozpuštěné látky a adsorpční izotermy ze standardních simulací metodou molekulární dynamiky dávají se snižující se koncentrací rozptýlená data. Alternativou je metoda střední síly (MF) kde MF na zafixovanou molekulu je integrována podél dráhy z kapaliny ke stěně. Již jsme ukázali, že tato metoda dává spolehlivé výsledky pro relativní lokální hustotu, dokonce i pro velké zředění. Zde zavádíme rozšíření metody s absolutní hodnotou hustoty kapaliny určenou z rovnováhy částic. Tak lze spočítat adsorpční izotermu od Henryho režimu do konečné koncentrace. Provedli jsme molekulárně-dynamické simulace lokální hustoty a adsorpční izotermy pro modelový roztok tetrahedrálního Lennard-Jonesova rozpouštědla a lineární roozpuštěné molekuly v kontaktu s rovnou stěnou. Zjsitili jsme, že MF výsledky vykazují menší rozptyl než standardní simulace. Navíc jsme získali výsledky orientace molekul a selektivity. (cs)
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| Title
| - Adsorption isotherms for dilute solutions via the mean force method
- Adsorption isotherms for dilute solutions via the mean force method (en)
- Adsorpční izotermy zředěných roztoků metodou střední síly (cs)
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| skos:prefLabel
| - Adsorption isotherms for dilute solutions via the mean force method
- Adsorption isotherms for dilute solutions via the mean force method (en)
- Adsorpční izotermy zředěných roztoků metodou střední síly (cs)
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| skos:notation
| - RIV/60461373:22340/07:00019417!RIV08-MSM-22340___
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/60461373:22340/07:00019417
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - Adsorption isotherm; Dilute solution; Local density; Mean force method; molecular dynamics (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Kolafa, Jiří
- Billes, Werner
- Fischer, Johann
- Sobczak, L.
- Tscheliessnig, Rupert
- Wendland, Martin
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| http://localhost/t...ganizacniJednotka
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| is http://linked.open...avai/riv/vysledek
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