Molecular dynamics simulation of adsorption of an oil-water-surfactant mixture on calcite surface

Abstract

An interface super molecular structure model for oil-water-surfactant mixture and calcite was established. By using a molecular dynamics method, the effects of rhamnolipid, sodium dodecyl benzene sulfonate and sodium hexadecyl sulfonate on the interface adsorption behavior of oil molecules were investigated. It was found that these three surfactants could reduce oil-calcite interface binding energy, and play a role of oil-displacing agent.

A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water

“…The findings also conclude the wettability and dynamical properties, to be affected by confinement size of pores of reservoir rocks (Al-Quraishi and Khairy 2005;Cui et al 2003;Standnes and Austad 2000;Yuan et al 2015). A few investigations were also directed towards analysis of adsorption of organic molecules over clay (Hu et al 2014;Pernyeszi et al 1998;Wang et al 2013) (mainly kaolinite), as well as non-clay (Cooke et al 2010;de Leeuw and Parker 1998;Freeman et al 2009;Guiwu et al 2009;Keller et al 2015;Sakuma et al 2014) (mainly calcite) surfaces. In this regards, the main focus has been devoted to the {001} kaolinite or {1014} calcite structures, on the premise of holding the primary cleavage planes (Miller et al 2007;Sekkal and Zaoui 2013;Titiloye et al 1993;Zielke et al 2015).…”

“…A plethora of experimental and computational works is available on wetting behavior of reservoir fluids over mineral surfaces, such as quartz (Hou et al 2015;Saraji et al 2013;Wu et al 2013;Xuefen et al 2009), calcite (Benlia et al 2012Cebecia and Sönmezb 2004;Guiwu et al 2009;Khusainova et al 2015;Sakuma et al 2014; Electronic supplementary material The online version of this article (doi:10.1007/s13204-017-0563-1) contains supplementary material, which is available to authorized users.…”

Surfactant induced reservoir wettability alteration: Recent theoretical and experimental advances in enhanced oil recovery

“…The adsorption of surfactants can be investigated by various techniques such as atomic force microscopy (Seiedi et al, 2011), ATR-FTIR (Tabor et al, 2009a, quartz crystal microbalance (Hodges et al, 2009) and molecular simulation Lu et al, 2009;Song et al, 2009a;Wang et al, 2009b), and the wettability alteration process can be explored by correlation of contact angle, adhesional tension, and surface free energy, etc. with surfactant molecular structure and concentration.…”

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

“…Several research groups have recently reported on the utility of molecular modeling tools for understanding mineral-reagent interactions [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. Pradip and co-workers [21][22][23][24][25][26][27][28][29][30][31][32][33][34] have demonstrated that molecular modeling computations provide an elegant method to quantify crystal structure specificity of different organic molecules for a given mineral system.…”