Atomistic simulations of corrosion inhibitors adsorbed on calcite surfaces I. Force field parameters for calcite

Sungu Hwang; Mario Blanco; William A. Goddard

doi:10.1021/jp010567h

Atomistic simulations of corrosion inhibitors adsorbed on calcite surfaces I. Force field parameters for calcite

Sungu Hwang
, Mario Blanco
, William A. Goddard

Beckman Institute
Seoul National University

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

We report a new force field for calcite suitable to study scale formation and squeeze treatments for oil field applications. The force field reproduces the cell parameters, density, and the compressibility of the calcite crystal as well as the enthalpy of immersion of various solvents. Surface energetics for the various surfaces of interest are predicted.

langue originale	Anglais
Pages (de - à)	10746-10752
Nombre de pages	7
journal	Journal of Physical Chemistry B
Volume	105
Numéro de publication	44
Les DOIs	https://doi.org/10.1021/jp010567h
état	Publié - 8 nov. 2001
Modification externe	Oui

Accès au document

10.1021/jp010567h

Autres fichiers et liens

Lien vers la publication dans Scopus

Contient cette citation

@article{1550432d20b542d0af8c84264415220a,

title = "Atomistic simulations of corrosion inhibitors adsorbed on calcite surfaces I. Force field parameters for calcite",

abstract = "We report a new force field for calcite suitable to study scale formation and squeeze treatments for oil field applications. The force field reproduces the cell parameters, density, and the compressibility of the calcite crystal as well as the enthalpy of immersion of various solvents. Surface energetics for the various surfaces of interest are predicted.",

author = "Sungu Hwang and Mario Blanco and Goddard, \{William A.\}",

year = "2001",

month = nov,

day = "8",

doi = "10.1021/jp010567h",

language = "English",

volume = "105",

pages = "10746--10752",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

number = "44",

}

TY - JOUR

T1 - Atomistic simulations of corrosion inhibitors adsorbed on calcite surfaces I. Force field parameters for calcite

AU - Hwang, Sungu

AU - Blanco, Mario

AU - Goddard, William A.

PY - 2001/11/8

Y1 - 2001/11/8

N2 - We report a new force field for calcite suitable to study scale formation and squeeze treatments for oil field applications. The force field reproduces the cell parameters, density, and the compressibility of the calcite crystal as well as the enthalpy of immersion of various solvents. Surface energetics for the various surfaces of interest are predicted.

AB - We report a new force field for calcite suitable to study scale formation and squeeze treatments for oil field applications. The force field reproduces the cell parameters, density, and the compressibility of the calcite crystal as well as the enthalpy of immersion of various solvents. Surface energetics for the various surfaces of interest are predicted.

UR - https://www.scopus.com/pages/publications/0035829916

U2 - 10.1021/jp010567h

DO - 10.1021/jp010567h

M3 - Article

AN - SCOPUS:0035829916

SN - 1520-6106

VL - 105

SP - 10746

EP - 10752

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 44

ER -

Atomistic simulations of corrosion inhibitors adsorbed on calcite surfaces I. Force field parameters for calcite

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Contient cette citation