Table 2.

Composition and Dimensions of the Simulated System for MD Simulations of Rha–C10-C10 Surfactants at the Air–Water Interface

no. of Rha–C10-C10 (N)	no. of water molecules (nonionic)	no. of water molecules (anionic)	no. of Na+ ions (anionic)	initial box size (Å × Å × Å)	vacuum above monolayer (Å)	SAPM (Å2)	simulation time (ns)
50	12845	12837	50	52 × 52 × 340	90	54.1	37
50	13869	13843	50	54 × 54 × 340	90	58.3	37
50	14913	14888	50	56 × 56 × 340	90	62.7	37
50	16071	16044	50	58 × 58 × 340	90	67.3	37
50	17070	17045	50	60 × 60 × 340	90	72.0	37
50	18380	18349	50	62 × 62 × 340	90	76.9	37
50	19681	19655	50	64 × 64 × 340	90	81.9	37
50	20843	20829	50	66 × 66 × 340	90	87.1	37
50	22099	22075	50	68 × 68 × 340	90	92.5	37
50	24719	24700	50	72 × 72 × 340	90	103.7	37
50	27600	27583	50	76 × 76 × 340	90	115.5	37
50	30688	30670	50	80 × 80 × 340	90	128.0	37
50	33899	33874	50	84 × 84 × 340	90	141.1	37