Table 1.

Composition, Dimension, and Estimated Density of Each Simulated System at Room Temperature

system	molecules number	initial box size (Å3)	final box size (Å3)	estimated density (g/mL)
(NH4)+(Rha-C10)−	1200, 1200	100 × 100 × 100	88.42 × 88.25 × 88.25	1.02
(tBuNH3)+(Rha-C10) −	1000, 1000	100 × 100 × 100	88.90 × 88.89 × 88.94	0.963
(tBuNH3)+(Rha-C10)− + Rha-C10 9:9:1	900, 900, 100	100 × 100 × 100	90.19 × 90.24 × 90.19	0.996
(tBuNH3)+(Rha-C10)− + Rha-C10 1:1:1	600, 600, 600	100 × 100 × 100	89.86 × 89.86 × 89.82	1.02
(NH4)+(Rha-C10C10) −	800, 800	100 × 100 × 100	88.80 × 88.74 × 88.74	0.991
(NH4)+(Rha-C10C10)− + 0.5 mol H2O/mol GL	800, 800, 400	100 × 100 × 100	88.39 × 88.30 × 88.30	1.02
(NH4)+(Rha-C10C10)− + 20 mol H2O/mol GL	600, 600, 12,000	100 × 100 × 100	93.80 × 93.82 × 93.82	1.06
(NH4)+(Rha-C10C10)− + 100 mol H2O/mol GL	200, 200, 20,000	100 × 100 × 100	90.85 × 90.93 × 90.93	1.03
(tBuNH3)+(Rha-C10C10) −	800, 800	100 × 100 × 100	91.44 × 91.49 × 91.50	1.00
(tBuNH3)+(Rha-C10C10)− + 0.5 mol H2O/mol GL	800, 800, 400	100 × 100 × 100	92.53 × 92.55 × 92.46	0.984
(tBuNH3)+(Rha-C10C10)− + 20 mol H2O/mol GL	600, 600, 12,000	100 × 100 × 100	96.34 × 96.31 × 96.37	1.04
(tBuNH3)+(Rha-C10C10)− + 100 mol H2O/mol GL	200, 200, 20,000	100 × 100 × 100	91.84 × 91.84 × 91.91	1.02