Tata Research Development and Design Centre, 54B, Hadapsar Industrial Estate, Pune 411 013, India.
J Colloid Interface Sci. 2011 Oct 15;362(2):510-6. doi: 10.1016/j.jcis.2011.06.069. Epub 2011 Jul 6.
Surface characteristics of complex aluminosilicate minerals like spodumene [LiAl(SiO(3))(2)], jadeite [NaAl(SiO(3))(2)], feldspar [KAlSi(3)O(8)], and muscovite [K(2)Al(4)(Al(2)Si(6)O(20))(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 (110) and (001), 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.
对复杂的铝硅酸盐矿物（如锂辉石 [LiAl(SiO(3))(2)]、翡翠 [NaAl(SiO(3))(2)]、长石 [KAlSi(3)O(8)] 和云母 [K(2)Al(4)(Al(2)Si(6)O(20))(OH)(4)]) 的表面特性进行建模。计算了这些矿物的解理面的表面能。使用分子动力学 (MD) 模拟计算表面-表面活性剂相互作用能，研究了阴离子化学吸附型油酸钠和阳离子物理吸附型十二烷基氯化铵分子在锂辉石和翡翠的两个不同晶面上（110）和（001）的吸附机制。从纯理论计算得出的结论与我们的实验结果非常吻合。
