Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with
Effective Polarization.

J 2012

Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization.

VAZDAR, Mario, Eva PLUHAŘOVÁ, Phil E MASON, Robert VÁCHA, Pavel JUNGWIRTH et. al.

Základní údaje

Originální název

Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization.

Autoři

VAZDAR, Mario (191 Chorvatsko), Eva PLUHAŘOVÁ (203 Česká republika), Phil E MASON (826 Velká Británie a Severní Irsko), Robert VÁCHA (203 Česká republika, domácí) a Pavel JUNGWIRTH (203 Česká republika, garant)

Vydání

Journal of Physical Chemistry Letters, WASHINGTON, American Chemical Society, 2012, 1948-7185

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 6.585

Kód RIV

RIV/00216224:14740/12:00060530

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1021/jz300805b

UT WoS

000309691500029

Klíčová slova anglicky

ions; aqueous interface; charge scaling; molecular dynamics; polarizability

Štítky

ok, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 15. 4. 2013 10:51, Olga Křížová

Anotace

V originále

The affinity of halide anions to the water/oil interface is investigated using molecular dynamics simulations effectively accounting for polarization effects by an electronic continuum correction, which is practically realized via rescaling of the ionic charges. This simple and computationally efficient correction to nonpolarizable simulations is suited for electronically homogeneous media, and we show that it works well also for the water/oil interface, which exhibits practically no electronic discontinuity. Consequently, for this interface, the current simulations give interfacial affinities of halide anions, which are consistent with experiment and previous explicitly polarizable calculations. For the water/vapor interface, however, the present method overestimates the anionic surface affinities, which can be traced back to the abrupt change in the electronic part of the relative permittivity upon moving from the liquid to the gas phase.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

286154, interní kód MU

Název: SYLICA - Synergies of Life and Material Sciences to Create a New Future (Akronym: SYLICA)

Investor: Evropská unie, SYLICA - Synergies of Life and Material Sciences to Create a New Future, Kapacity

Citovat

VAZDAR, Mario, Eva PLUHAŘOVÁ, Phil E MASON, Robert VÁCHA a Pavel JUNGWIRTH. Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization. Journal of Physical Chemistry Letters. WASHINGTON: American Chemical Society, 2012, roč. 3, č. 15, s. 2087–2091. ISSN 1948-7185. Dostupné z: https://dx.doi.org/10.1021/jz300805b.

@article{988350,
   author = {Vazdar, Mario and Pluhařová, Eva and Mason, Phil E and Vácha, Robert and Jungwirth, Pavel},
   article_location = {WASHINGTON},
   article_number = {15},
   doi = {http://dx.doi.org/10.1021/jz300805b},
   keywords = {ions; aqueous interface; charge scaling; molecular dynamics; polarizability},
   language = {eng},
   issn = {1948-7185},
   journal = {Journal of Physical Chemistry Letters},
   title = {Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization.},
   url = {http://pubs.acs.org/doi/abs/10.1021/jz300805b},
   volume = {3},
   year = {2012}
}

TY  - JOUR
ID  - 988350
AU  - Vazdar, Mario - Pluhařová, Eva - Mason, Phil E - Vácha, Robert - Jungwirth, Pavel
PY  - 2012
TI  - Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization.
JF  - Journal of Physical Chemistry Letters
VL  - 3
IS  - 15
SP  - 2087–2091
EP  - 2087–2091
PB  - American Chemical Society
SN  - 19487185
KW  - ions
KW  - aqueous interface
KW  - charge scaling
KW  - molecular dynamics
KW  - polarizability
UR  - http://pubs.acs.org/doi/abs/10.1021/jz300805b
L2  - http://pubs.acs.org/doi/abs/10.1021/jz300805b
N2  - The affinity of halide anions to the water/oil interface is investigated using molecular dynamics simulations effectively accounting for polarization effects by an electronic continuum correction, which is practically realized via rescaling of the ionic charges. This simple and computationally efficient correction to nonpolarizable simulations is suited for electronically homogeneous media, and we show that it works well also for the water/oil interface, which exhibits practically no electronic discontinuity. Consequently, for this interface, the current simulations give interfacial affinities of halide anions, which are consistent with experiment and previous explicitly polarizable calculations. For the water/vapor interface, however, the present method overestimates the anionic surface affinities, which can be traced back to the abrupt change in the electronic part of the relative permittivity upon moving from the liquid to the gas phase.
ER  -

VAZDAR, Mario, Eva PLUHAŘOVÁ, Phil E MASON, Robert VÁCHA a Pavel JUNGWIRTH. Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization. \textit{Journal of Physical Chemistry Letters}. WASHINGTON: American Chemical Society, 2012, roč.~3, č.~15, s.~2087–2091. ISSN~1948-7185. Dostupné z: https://dx.doi.org/10.1021/jz300805b.

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