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.

Basic information

Original name

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

Authors

VAZDAR, Mario (191 Croatia), Eva PLUHAŘOVÁ (203 Czech Republic), Phil E MASON (826 United Kingdom of Great Britain and Northern Ireland), Robert VÁCHA (203 Czech Republic, belonging to the institution) and Pavel JUNGWIRTH (203 Czech Republic, guarantor)

Edition

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

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 6.585

RIV identification code

RIV/00216224:14740/12:00060530

Organization unit

Central European Institute of Technology

DOI

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

UT WoS

000309691500029

Keywords in English

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

Abstract

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.

Links

ED1.1.00/02.0068, research and development project

Name: CEITEC - central european institute of technology

286154, interní kód MU

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

Investor: European Union, Capacities

Citovat

VAZDAR, Mario, Eva PLUHAŘOVÁ, Phil E MASON, Robert VÁCHA and Pavel JUNGWIRTH. Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization. Journal of Physical Chemistry Letters. WASHINGTON: American Chemical Society, 2012, vol. 3, No 15, p. 2087–2091. ISSN 1948-7185. Available from: 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 and Pavel JUNGWIRTH. Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization. \textit{Journal of Physical Chemistry Letters}. WASHINGTON: American Chemical Society, 2012, vol.~3, No~15, p.~2087–2091. ISSN~1948-7185. Available from: https://dx.doi.org/10.1021/jz300805b.

Detailed Information on Publication Record