Ab initio constant temperature molecular dynamics of liquid-solid interfaces

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Ab initio constant temperature molecular dynamics of liquid-solid interfaces. / Metiu, Horia; Kristoffersen, Henrik Høgh.

In: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol. 256, 2019.

Research output: Contribution to journalConference abstract in journal – Annual report year: 2019Researchpeer-review

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@article{e636b9d8fc994cd1ab1bc300c65f0b99,
title = "Ab initio constant temperature molecular dynamics of liquid-solid interfaces",
abstract = "We will present ab initio molecular dynamics simulations of a variety of solid-liquid interfaces. We calculate the adsorption energy of catechol and HCl on a TiO2(110) surface in the presence and the absence of a water film. We find very large differences in the adsorption energy, which can be qualitatively understood by a simple model that connects the adsorption energy in the presence of water to the adsorption energies in the vacuum. We have also studied the interface of molten LiCl with MgO as a model of the interaction of a solid surface with a strong electrolyte. We find that the solid induces ordering in the liquid which forms layers or alternating positive and negative ions. This is contrary to the Gouy-Chapman model with breaks down completely for the pure ionic, liquid LiCl. We will also present our study of the Pt-water interface in which we show how the liquid structure at the interface is affected by the presence of ions in the liquid and/or charges in the solid surface.",
author = "Horia Metiu and Kristoffersen, {Henrik H{\o}gh}",
note = "Program area: Division of Computers in Chemistry, COMP 556",
year = "2019",
language = "English",
volume = "256",
journal = "American Chemical Society. Abstracts of Papers (at the National Meeting)",
issn = "0065-7727",
publisher = "American Chemical Society",

}

RIS

TY - ABST

T1 - Ab initio constant temperature molecular dynamics of liquid-solid interfaces

AU - Metiu, Horia

AU - Kristoffersen, Henrik Høgh

N1 - Program area: Division of Computers in Chemistry, COMP 556

PY - 2019

Y1 - 2019

N2 - We will present ab initio molecular dynamics simulations of a variety of solid-liquid interfaces. We calculate the adsorption energy of catechol and HCl on a TiO2(110) surface in the presence and the absence of a water film. We find very large differences in the adsorption energy, which can be qualitatively understood by a simple model that connects the adsorption energy in the presence of water to the adsorption energies in the vacuum. We have also studied the interface of molten LiCl with MgO as a model of the interaction of a solid surface with a strong electrolyte. We find that the solid induces ordering in the liquid which forms layers or alternating positive and negative ions. This is contrary to the Gouy-Chapman model with breaks down completely for the pure ionic, liquid LiCl. We will also present our study of the Pt-water interface in which we show how the liquid structure at the interface is affected by the presence of ions in the liquid and/or charges in the solid surface.

AB - We will present ab initio molecular dynamics simulations of a variety of solid-liquid interfaces. We calculate the adsorption energy of catechol and HCl on a TiO2(110) surface in the presence and the absence of a water film. We find very large differences in the adsorption energy, which can be qualitatively understood by a simple model that connects the adsorption energy in the presence of water to the adsorption energies in the vacuum. We have also studied the interface of molten LiCl with MgO as a model of the interaction of a solid surface with a strong electrolyte. We find that the solid induces ordering in the liquid which forms layers or alternating positive and negative ions. This is contrary to the Gouy-Chapman model with breaks down completely for the pure ionic, liquid LiCl. We will also present our study of the Pt-water interface in which we show how the liquid structure at the interface is affected by the presence of ions in the liquid and/or charges in the solid surface.

M3 - Conference abstract in journal

VL - 256

JO - American Chemical Society. Abstracts of Papers (at the National Meeting)

JF - American Chemical Society. Abstracts of Papers (at the National Meeting)

SN - 0065-7727

ER -