A molecular dynamics study of the interaction of oleate and dodecylammonium chloride surfactants with complex aluminosilicate minerals

被引：245

作者：

Rai, Beena ^{[1
]}

Sathish, P. ^{[1
]}

Tanwar, Jyotsna ^{[1
]}

Pradip ^{[1
]}

Moon, K. S. ^{[2
]}

Fuerstenau, D. W. ^{[3
]}

机构：

[1] Tata Res Dev & Design Ctr, Pune 411013, Maharashtra, India

[2] Korea Interfacial Sci & Engn Inst, Seoul, South Korea

[3] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA

来源：

JOURNAL OF COLLOID AND INTERFACE SCIENCE | 2011年 / 362卷 / 02期

关键词：

Molecular dynamics; Spodumene; Jadeite; Feldspar; Muscovite; Oleate; Dodecylammonium chloride; Aluminosilicates; UNIVERSAL FORCE-FIELD; DENSITY-FUNCTIONAL THEORY; HYDROXYAPATITE; 0001; ZETA-POTENTIALS; CITRIC-ACID; FLOTATION; ADSORPTION; SIMULATION; CHEMISTRY; CALCITE;

D O I：

10.1016/j.jcis.2011.06.069

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Surface characteristics of complex aluminosilicate minerals like spodumene [LiAl(SiO3)(2)], jadeite [NaAl(SiO3)(2)], feldspar [KAISi(3)O(8)], and muscovite [K2Al4(Al2Si6O20)(OH)(4)]) are modeled. Surface energies are computed for the cleavage planes of these minerals. Adsorption mechanisms of anionic chemisorbing type oleate and cationic physisorbing type dodecylammonium chloride molecules on two different crystal planes, that is (1 1 0) and (0 0 1), of spodumene and jadeite are studied in terms of the surface-surfactant interaction energies computed using molecular dynamics (MD) simulations. The conclusions drawn from purely theoretical computations match remarkably well with our experimental results. (C) 2011 Elsevier Inc. All rights reserved.

引用

页码：510 / 516

页数：7

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