Molecular dynamics simulation of synergistic effect between modified nanomontmorillonite and wax oil

ABSTRACT

To explore the viscosity reduction effect of modified montmorillonite (MMT-OTAC) on wax oil, models of modified montmorillonite/wax system, modified montmorillonite/oil system, and modified montmorillonite/oil-wax mixed system were established in Materials Studio. The effect of MMT-OTAC on wax and oil molecules was analyzed from the perspective of the density field, interlayer density distribution, and energy. The density field and interlayer density distribution results showed that wax molecules and oil molecules were easy to aggregate on the surface of the montmorillonite layer and reduced the stability of the system structure. The modifier OTAC was evenly distributed in the centre of the system model to balance the overall charge. The energy results showed that polarity was the main interaction mode of wax and oil molecules in the montmorillonite layer. This study explained the viscosity reduction mechanism of modified montmorillonite on waxy model oil.

KEYWORDS:

• Molecular dynamics
• modified montmorillonite
• density field
• interlayer density
• energy

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by the General Project of Natural Science Research in Jiangsu Universities: [grant no 19KJB440001]; the Postgraduate Research & Practice Innovation Program of Jiangsu Province : [grant no SJCX21_1209].