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- Title
Influence of Ethanol Parametrization on Diffusion Coefficients Using OPLS-AA Force Field.
- Authors
Zêzere, Bruno; Fonseca, Tiago V. B.; Portugal, Inês; Simões, Mário M. Q.; Silva, Carlos M.; Gomes, José R. B.
- Abstract
Molecular dynamics simulations employing the all-atom optimized potential for liquid simulations (OPLS-AA) force field were performed for determining self-diffusion coefficients ( D 11 ) of ethanol and tracer diffusion coefficients ( D 12 ) of solutes in ethanol at several temperature and pressure conditions. For simulations employing the original OPLS-AA diameter of ethanol's oxygen atom ( σ OH ), calculated and experimental diffusivities of protic solutes differed by more than 25%. To correct this behavior, the σ OH was reoptimized using the experimental D 12 of quercetin and of gallic acid in liquid ethanol as benchmarks. A substantial improvement of the calculated diffusivities was found by changing σ OH from its original value (0.312 nm) to 0.306 nm, with average absolute relative deviations (AARD) of 3.71% and 4.59% for quercetin and gallic acid, respectively. The new σ OH value was further tested by computing D 12 of ibuprofen and butan-1-ol in liquid ethanol with AARDs of 1.55% and 4.81%, respectively. A significant improvement was also obtained for the D 11 of ethanol with AARD = 3.51%. It was also demonstrated that in the case of diffusion coefficients of non-polar solutes in ethanol, the original σ OH = 0.312 nm should be used for better agreement with experiment. If equilibrium properties such as enthalpy of vaporization and density are estimated, the original diameter should be once again adopted.
- Subjects
ETHANOL; DIFFUSION coefficients; HEATS of vaporization; MOLECULAR dynamics; GALLIC acid
- Publication
International Journal of Molecular Sciences, 2023, Vol 24, Issue 8, p7316
- ISSN
1661-6596
- Publication type
Article
- DOI
10.3390/ijms24087316