Adsorpční izotermy zředěných roztoků metodou střední síly

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F07%3A00019417" target="_blank" >RIV/60461373:22340/07:00019417 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption isotherms for dilute solutions via the mean force method

Popis výsledku v původním jazyce

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 wa

Název v anglickém jazyce

Adsorption isotherms for dilute solutions via the mean force method

Popis výsledku anglicky

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 wa

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2007

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

MOLECULAR SIMULATION

ISSN

0892-7022

e-ISSN

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Svazek periodika

33

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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