Molecular Dynamics Simulation for Surface and Transport Properties of Fluorinated Silica Nanoparticles in Water or Decane: Application to Gas Recovery Enhancement | Oil & Gas Science and Technology

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Table 1

Non-bonded parameters for the components of our simulation systems.

Atom key	Remark	ε (kcal/mol)	R_min/2 (Å)	q_i (e)
Si	Bulk silicon	−0.6000	2.2000	1.0800
OSiE	Bulk oxygen	−0.1521	1.7700	−0.5425
OSiH	Hydroxyl surface oxygen	−0.1521	1.7700	−0.5400
HSiO	Hydroxyl surface hydrogen	−0.0460	0.2245	0.3200
C	Carbon of fluorine chain	−0.0550	2.1750	0.6020
F	Fluorine of fluorine chain	−0.1350	1.6300	−0.1450
OT	Water oxygen	−0.1521	1.7682	−0.8340
HT	Water hydrogen	−0.0460	0.2245	0.4170
CM	Middle carbon of decane	−0.0560	2.0100	−0.1800
CE	Ending carbon of decane	−0.0780	2.0500	−0.2710
HM	Middle hydrogen of decane	−0.0350	1.3400	0.0900
HE	Ending hydrogen of decane	−0.0240	1.3400	0.0900

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