About: Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry

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About: Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Free energy profiles associated with transfer of chlorinated and brominated halomethane molecules from the gas phase across the water-vapor interface to the aqueous phase were calculated using classical molecular dynamics simulations. The investigated species include chloromethane (CH3Cl), bromomethane (CH3Br), dichloromethane (CH2Cl2), dibromomethane (CH2Br2), chloroform (CHCl3), and bromoform (CHBr3). The employed halomethane force field was tuned by scaling up the atomic charges to reproduce the experimental hydration free energies. The computed free energy profiles have a minimum at the water-vapor interface of about 12-15 kJmol(-1) relative to full hydration in the bulk liquid. This implies that the halomethanes exhibit enhanced interfacial concentrations in systems with large surface area per unit volume, such as air bubbles dispersed in water or water droplets dispersed in air. Implications for water treatment as well as for atmospheric chemistry are discussed. Free energy profiles associated with transfer of chlorinated and brominated halomethane molecules from the gas phase across the water-vapor interface to the aqueous phase were calculated using classical molecular dynamics simulations. The investigated species include chloromethane (CH3Cl), bromomethane (CH3Br), dichloromethane (CH2Cl2), dibromomethane (CH2Br2), chloroform (CHCl3), and bromoform (CHBr3). The employed halomethane force field was tuned by scaling up the atomic charges to reproduce the experimental hydration free energies. The computed free energy profiles have a minimum at the water-vapor interface of about 12-15 kJmol(-1) relative to full hydration in the bulk liquid. This implies that the halomethanes exhibit enhanced interfacial concentrations in systems with large surface area per unit volume, such as air bubbles dispersed in water or water droplets dispersed in air. Implications for water treatment as well as for atmospheric chemistry are discussed. (en)
Title	Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry (en)
skos:prefLabel	Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry (en)
skos:notation	RIV/61388963:_____/13:00421824!RIV14-GA0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA13-06181S)
http://linked.open...iv/cisloPeriodika	38
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Habartová, Alena Roeselová, Martina
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	89307
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00421824
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	aerosol; air bubbles; interfacial concentration (en)
http://linked.open.../riv/klicoveSlovo	aerosol air bubbles interfacial concentration
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[329FFB434A79]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Výzkum lipidových Langmuirových monovrstev a jejich interakce s atmosférickými oxidanty a polutanty pomocí molekulových simulací
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	117
http://linked.open...iv/tvurceVysledku	Roeselová, Martina Habartová, Alena Valsaraj, K. T.
http://linked.open...ain/vavai/riv/wos	000330079700010
issn	1089-5639
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp405292k

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