Investigation of Mixed Surfactant Films at Water Surface Using Molecular Dynamics Simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00453441" target="_blank" >RIV/61388963:_____/15:00453441 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388955:_____/15:00453441

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.langmuir.5b02854" target="_blank" >http://dx.doi.org/10.1021/acs.langmuir.5b02854</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.langmuir.5b02854" target="_blank" >10.1021/acs.langmuir.5b02854</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Investigation of Mixed Surfactant Films at Water Surface Using Molecular Dynamics Simulations

Popis výsledku v původním jazyce

Multicomponent Langmuir monolayers are important models of organic coatings of naturally occurring water vapor interfaces such as the surfaces of oceans or aerosol particles. We investigated mixed monolayers comprised of palmitic acid, C15H31COOH (PA) and 1-bromoalkanes of different chain length (C-5, C-10, and C-16) at the air water interface employing classical molecular dynamics simulations. Different composition ratios and lateral compression of the monolayers were considered. The structural parameters, such as density profiles, and deuterium order parameter, evaluated as functions of composition and the lateral film packing, provide microscopic information about organization and dynamics of the mixed monolayers. Simulations demonstrate that stableand well mixed monolayers are formed by the mixtures of PA and BrC16H33 (BrCl6), whereas the two considered shorter bromoalkanes, BrC5H11 (BrC5) and BrC10H21 (BrC10), do not form stable films. This is in accord with earlier experimental

Název v anglickém jazyce

Investigation of Mixed Surfactant Films at Water Surface Using Molecular Dynamics Simulations

Popis výsledku anglicky

Multicomponent Langmuir monolayers are important models of organic coatings of naturally occurring water vapor interfaces such as the surfaces of oceans or aerosol particles. We investigated mixed monolayers comprised of palmitic acid, C15H31COOH (PA) and 1-bromoalkanes of different chain length (C-5, C-10, and C-16) at the air water interface employing classical molecular dynamics simulations. Different composition ratios and lateral compression of the monolayers were considered. The structural parameters, such as density profiles, and deuterium order parameter, evaluated as functions of composition and the lateral film packing, provide microscopic information about organization and dynamics of the mixed monolayers. Simulations demonstrate that stableand well mixed monolayers are formed by the mixtures of PA and BrC16H33 (BrCl6), whereas the two considered shorter bromoalkanes, BrC5H11 (BrC5) and BrC10H21 (BrC10), do not form stable films. This is in accord with earlier experimental

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GA13-06181S" target="_blank" >GA13-06181S: Výzkum lipidových Langmuirových monovrstev a jejich interakce s atmosférickými oxidanty a polutanty pomocí molekulových simulací</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Langmuir

ISSN

0743-7463

e-ISSN

—

Svazek periodika

31

Číslo periodika v rámci svazku

42

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

11508-11515

Kód UT WoS článku

000363914600016

EID výsledku v databázi Scopus

2-s2.0-84945925479