Account

Table 1 Non-bonded potential parameters used in the simulation system

From: Oil Contact Angles in a Water-Decane-Silicon Dioxide System: Effects of Surface Charge

	Atom	Charge (e)	σ (Å)	ε (10⁻³ eV)
Water	O	− 0.834	3.150	6.611
Water	H	0.417	0.400	1.999
Decane	C_1*	− 0.120	3.500	2.864
	C_2*	− 0.180	3.500	2.864
	H	0.060	2.500	1.302
Silicon dioxide	Si	1.100	4.150	4.030
	O_bulk	− 0.550	3.470	2.340
	O_surface	− 0.675	3.470	5.290
	H	0.400	1.085	0.650

*1 represents the carbon atoms bonded with two hydrogen atoms; 2 represents the carbon atoms bonded with three hydrogen atoms

Back to article page