The validity of the potential model in predicting the structural, dynamical, thermodynamic properties of the unary and binary mixture of water-alcohol: Ethanol-water case
Thermodynamic, dynamical, and structural properties of ethanol are numerically studied using two ethanol models: TraPPE-UA and OPLS-AA. These properties are computed with temperatures ranging from 200K to 300K, with steps of 10K, and also with different mole fractions of ethanol at 300K. The TraPPE-...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2018-07-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5040852 |