Adsorption behaviour of polyelectrolytes on calcium fluoride. Part II: Molecular modeling of the adsorption behaviour

J. H. Ter Horst; K. E. Wong Fong Sang; C. H. De Vreugd; R. M. Geertman; G. J. Witkamp; G. M. Van Rosmalen

doi:10.1016/S0927-7757(98)00883-8

Adsorption behaviour of polyelectrolytes on calcium fluoride. Part II: Molecular modeling of the adsorption behaviour

J. H. Ter Horst^*, K. E. Wong Fong Sang, C. H. De Vreugd, R. M. Geertman, G. J. Witkamp, G. M. Van Rosmalen

^*Corresponding author for this work

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

11 Scopus citations

Abstract

Molecular modeling techniques were used to find an explanation for the observed adsorption behaviour of polyelectrolytes on CaF₂. The adsorption energies of polyacrylate (PA) and polymaleate (PM) on calcium fluoride (CaF₂) were calculated at different pH values. It was found that the adsorption energy becomes less negative at higher pH values, indicating that the surface concentration plateau value of the polyelectrolytes decreases with increasing pH. This finding is in agreement with the observations.

Original language	English (US)
Pages (from-to)	273-284
Number of pages	12
Journal	Colloids and Surfaces A: Physicochemical and Engineering Aspects
Volume	154
Issue number	3
DOIs	https://doi.org/10.1016/S0927-7757(98)00883-8
State	Published - Aug 31 1999
Externally published	Yes

Keywords

Adsorption
Adsorption energy
Calcium fluoride
Molecular modeling
Polyelectrolytes

ASJC Scopus subject areas

Surfaces and Interfaces
Physical and Theoretical Chemistry
Colloid and Surface Chemistry

Access to Document

10.1016/S0927-7757(98)00883-8

Cite this

@article{708ba6a31de64300bd85cbf88cd54784,

title = "Adsorption behaviour of polyelectrolytes on calcium fluoride. Part II: Molecular modeling of the adsorption behaviour",

abstract = "Molecular modeling techniques were used to find an explanation for the observed adsorption behaviour of polyelectrolytes on CaF2. The adsorption energies of polyacrylate (PA) and polymaleate (PM) on calcium fluoride (CaF2) were calculated at different pH values. It was found that the adsorption energy becomes less negative at higher pH values, indicating that the surface concentration plateau value of the polyelectrolytes decreases with increasing pH. This finding is in agreement with the observations.",

keywords = "Adsorption, Adsorption energy, Calcium fluoride, Molecular modeling, Polyelectrolytes",

author = "{Ter Horst}, {J. H.} and {Wong Fong Sang}, {K. E.} and {De Vreugd}, {C. H.} and Geertman, {R. M.} and Witkamp, {G. J.} and {Van Rosmalen}, {G. M.}",

year = "1999",

month = aug,

day = "31",

doi = "10.1016/S0927-7757(98)00883-8",

language = "English (US)",

volume = "154",

pages = "273--284",

journal = "Colloids and Surfaces A: Physicochemical and Engineering Aspects",

issn = "0927-7757",

publisher = "Elsevier",

number = "3",

}

TY - JOUR

T1 - Adsorption behaviour of polyelectrolytes on calcium fluoride. Part II

T2 - Molecular modeling of the adsorption behaviour

AU - Ter Horst, J. H.

AU - Wong Fong Sang, K. E.

AU - De Vreugd, C. H.

AU - Geertman, R. M.

AU - Witkamp, G. J.

AU - Van Rosmalen, G. M.

PY - 1999/8/31

Y1 - 1999/8/31

N2 - Molecular modeling techniques were used to find an explanation for the observed adsorption behaviour of polyelectrolytes on CaF2. The adsorption energies of polyacrylate (PA) and polymaleate (PM) on calcium fluoride (CaF2) were calculated at different pH values. It was found that the adsorption energy becomes less negative at higher pH values, indicating that the surface concentration plateau value of the polyelectrolytes decreases with increasing pH. This finding is in agreement with the observations.

AB - Molecular modeling techniques were used to find an explanation for the observed adsorption behaviour of polyelectrolytes on CaF2. The adsorption energies of polyacrylate (PA) and polymaleate (PM) on calcium fluoride (CaF2) were calculated at different pH values. It was found that the adsorption energy becomes less negative at higher pH values, indicating that the surface concentration plateau value of the polyelectrolytes decreases with increasing pH. This finding is in agreement with the observations.

KW - Adsorption

KW - Adsorption energy

KW - Calcium fluoride

KW - Molecular modeling

KW - Polyelectrolytes

UR - http://www.scopus.com/inward/record.url?scp=0032798355&partnerID=8YFLogxK

U2 - 10.1016/S0927-7757(98)00883-8

DO - 10.1016/S0927-7757(98)00883-8

M3 - Article

AN - SCOPUS:0032798355

SN - 0927-7757

VL - 154

SP - 273

EP - 284

JO - Colloids and Surfaces A: Physicochemical and Engineering Aspects

JF - Colloids and Surfaces A: Physicochemical and Engineering Aspects

IS - 3

ER -

Adsorption behaviour of polyelectrolytes on calcium fluoride. Part II: Molecular modeling of the adsorption behaviour

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this