Computational investigation into the adsorption of pollutants onto mineral surfaces: Arsenate and dolomite

Kat F. Austen; Kate Wright; Ben Slater; Julian D. Gale

Computational investigation into the adsorption of pollutants onto mineral surfaces: Arsenate and dolomite

Kat F. Austen, Kate Wright, Ben Slater, Julian D. Gale

Research output: Chapter in Book/Conference paper › Conference paper › peer-review

Abstract

Computational modeling techniques have been used to investigate the interaction of arsenate with the dolomite (211) surface. The suitability of a variety of techniques has been assessed in the context of their applicability to the problem, in order to determine the least computationally expensive method of modeling the mineral-solution interface. To this end, various methods of solvating arsenate have been investigated, and a reliable solvation energy has been determined for the molecule. The adsorption geometry of the primary arsenate ion at the dolomite surface has been determined under vacuum conditions. Additionally, solvation of the dolomite surface has studied using molecular dynamics, and results show that there is some layering 2Å above the surface, and that dissociation of the water molecules occurs in this layer.

Original language	English
Title of host publication	Materials Science of Water Purification
Pages	60-65
Number of pages	6
Volume	930
Publication status	Published - 1 Dec 2006
Externally published	Yes
Event	2006 MRS Spring Meeting - San Francisco, CA, United States Duration: 17 Apr 2006 → 21 Apr 2006

Conference

Conference	2006 MRS Spring Meeting
Country/Territory	United States
City	San Francisco, CA
Period	17/04/06 → 21/04/06

Cite this

@inproceedings{beeab3215a46424da682d21e63d5390d,

title = "Computational investigation into the adsorption of pollutants onto mineral surfaces: Arsenate and dolomite",

abstract = "Computational modeling techniques have been used to investigate the interaction of arsenate with the dolomite (211) surface. The suitability of a variety of techniques has been assessed in the context of their applicability to the problem, in order to determine the least computationally expensive method of modeling the mineral-solution interface. To this end, various methods of solvating arsenate have been investigated, and a reliable solvation energy has been determined for the molecule. The adsorption geometry of the primary arsenate ion at the dolomite surface has been determined under vacuum conditions. Additionally, solvation of the dolomite surface has studied using molecular dynamics, and results show that there is some layering 2{\AA} above the surface, and that dissociation of the water molecules occurs in this layer.",

author = "Austen, {Kat F.} and Kate Wright and Ben Slater and Gale, {Julian D.}",

year = "2006",

month = dec,

day = "1",

language = "English",

isbn = "155899887X",

volume = "930",

pages = "60--65",

booktitle = "Materials Science of Water Purification",

note = "2006 MRS Spring Meeting ; Conference date: 17-04-2006 Through 21-04-2006",

}

TY - GEN

T1 - Computational investigation into the adsorption of pollutants onto mineral surfaces

T2 - 2006 MRS Spring Meeting

AU - Austen, Kat F.

AU - Wright, Kate

AU - Slater, Ben

AU - Gale, Julian D.

PY - 2006/12/1

Y1 - 2006/12/1

N2 - Computational modeling techniques have been used to investigate the interaction of arsenate with the dolomite (211) surface. The suitability of a variety of techniques has been assessed in the context of their applicability to the problem, in order to determine the least computationally expensive method of modeling the mineral-solution interface. To this end, various methods of solvating arsenate have been investigated, and a reliable solvation energy has been determined for the molecule. The adsorption geometry of the primary arsenate ion at the dolomite surface has been determined under vacuum conditions. Additionally, solvation of the dolomite surface has studied using molecular dynamics, and results show that there is some layering 2Å above the surface, and that dissociation of the water molecules occurs in this layer.

AB - Computational modeling techniques have been used to investigate the interaction of arsenate with the dolomite (211) surface. The suitability of a variety of techniques has been assessed in the context of their applicability to the problem, in order to determine the least computationally expensive method of modeling the mineral-solution interface. To this end, various methods of solvating arsenate have been investigated, and a reliable solvation energy has been determined for the molecule. The adsorption geometry of the primary arsenate ion at the dolomite surface has been determined under vacuum conditions. Additionally, solvation of the dolomite surface has studied using molecular dynamics, and results show that there is some layering 2Å above the surface, and that dissociation of the water molecules occurs in this layer.

UR - http://www.scopus.com/inward/record.url?scp=33947673036&partnerID=8YFLogxK

M3 - Conference paper

AN - SCOPUS:33947673036

SN - 155899887X

SN - 9781558998872

VL - 930

SP - 60

EP - 65

BT - Materials Science of Water Purification

Y2 - 17 April 2006 through 21 April 2006

ER -

Computational investigation into the adsorption of pollutants onto mineral surfaces: Arsenate and dolomite

Abstract

Conference

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