Table 1 Calculated values for density and heat capacity of water and ethanol using MD simulation.

From: A new method based on binary mixture concept for prediction of ionic liquids critical properties using molecular dynamics simulation

Property

Water

Ethanol

Calculated density (kg/m3), T = 298 K, p = 1 bar

1040 ± 0.01

802 ± 0.01

Experimental density (kg/m3), T = 298 K, p = 1 bar [76]

997

789

MARE% a

4.30

1.00

Calculated heat capacity (kJ/kg.K), T = 298 K, p = 1 bar

3900 ± 0.01

3.63 ± 0.01

Experimental heat capacity (kJ/kg.K), T = 298 K, p = 1 bar [76]

4180

2.57

MARE% a

6.70

41

  1. \(a:\:MARE\text{\%}\:\left(mean\:absolute\:relative\:error\right)=\frac{1}{N}\sum\:_{i=1}\left|\frac{{y}_{i}^{Exp.}-{y}_{i}^{Calc.}}{{y}_{i}^{Exp.}}\right|\times\:100.\)
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