Dynamics of ions in a water drop using the AMOEBA polarizable force field

Florian Thaunay; Gilles Ohanessian; Carine Clavaguéra

doi:10.1016/j.cplett.2017.01.024

Dynamics of ions in a water drop using the AMOEBA polarizable force field

Florian Thaunay
, Gilles Ohanessian
, Carine Clavaguéra

Université Paris-Saclay

Research output: Contribution to journal › Article › peer-review

Abstract

Various ions carrying a charge from −2 to +3 were confined in a drop of 100 water molecules as a way to model coordination properties inside the cluster and at the interface. The behavior of the ions has been followed by molecular dynamics with the AMOEBA polarizable force field. Multiply charged ions and small singly charged ions are found to lie inside the droplet, while bigger monovalent ions sit near the surface. The results provide a coherent picture of average structural properties as well as residence times for which a general trend is proposed, especially for the anions.

Original language	English
Pages (from-to)	131-137
Number of pages	7
Journal	Chemical Physics Letters
Volume	671
DOIs	https://doi.org/10.1016/j.cplett.2017.01.024
Publication status	Published - 1 Jan 2017
Externally published	Yes

Keywords

Coordination number
Ion hydration
Molecular dynamics
Polarizable force field
Residence time
Water cluster

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10.1016/j.cplett.2017.01.024

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title = "Dynamics of ions in a water drop using the AMOEBA polarizable force field",

abstract = "Various ions carrying a charge from −2 to +3 were confined in a drop of 100 water molecules as a way to model coordination properties inside the cluster and at the interface. The behavior of the ions has been followed by molecular dynamics with the AMOEBA polarizable force field. Multiply charged ions and small singly charged ions are found to lie inside the droplet, while bigger monovalent ions sit near the surface. The results provide a coherent picture of average structural properties as well as residence times for which a general trend is proposed, especially for the anions.",

keywords = "Coordination number, Ion hydration, Molecular dynamics, Polarizable force field, Residence time, Water cluster",

author = "Florian Thaunay and Gilles Ohanessian and Carine Clavagu{\'e}ra",

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year = "2017",

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doi = "10.1016/j.cplett.2017.01.024",

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AU - Thaunay, Florian

AU - Ohanessian, Gilles

AU - Clavaguéra, Carine

PY - 2017/1/1

Y1 - 2017/1/1

N2 - Various ions carrying a charge from −2 to +3 were confined in a drop of 100 water molecules as a way to model coordination properties inside the cluster and at the interface. The behavior of the ions has been followed by molecular dynamics with the AMOEBA polarizable force field. Multiply charged ions and small singly charged ions are found to lie inside the droplet, while bigger monovalent ions sit near the surface. The results provide a coherent picture of average structural properties as well as residence times for which a general trend is proposed, especially for the anions.

AB - Various ions carrying a charge from −2 to +3 were confined in a drop of 100 water molecules as a way to model coordination properties inside the cluster and at the interface. The behavior of the ions has been followed by molecular dynamics with the AMOEBA polarizable force field. Multiply charged ions and small singly charged ions are found to lie inside the droplet, while bigger monovalent ions sit near the surface. The results provide a coherent picture of average structural properties as well as residence times for which a general trend is proposed, especially for the anions.

KW - Coordination number

KW - Ion hydration

KW - Molecular dynamics

KW - Polarizable force field

KW - Residence time

KW - Water cluster

UR - https://www.scopus.com/pages/publications/85009887585

U2 - 10.1016/j.cplett.2017.01.024

DO - 10.1016/j.cplett.2017.01.024

M3 - Article

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SN - 0009-2614

VL - 671

SP - 131

EP - 137

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Dynamics of ions in a water drop using the AMOEBA polarizable force field

Abstract

Keywords

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