New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics
| Autor: | M. Natália D. S. Cordeiro, Volodymyr A. Koverga, Elisabete S. C. Ferreira, Carlos M. Pereira, Iuliia V. Voroshylova |
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| Rok vydání: | 2017 |
| Předmět: |
OPLS
Chemistry Hydrogen bond Thermodynamics 02 engineering and technology Enthalpy of vaporization 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Polyvinyl alcohol Force field (chemistry) 0104 chemical sciences Surfaces Coatings and Films Surface tension Molecular dynamics chemistry.chemical_compound Materials Chemistry Compressibility Physical chemistry Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry B. 121:10906-10921 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/acs.jpcb.7b08251 |
| Popis: | In this work we developed a new force field model (FFM) for propylene glycol (PG) based on the OPLS all-atom potential. The OPLS potential was refined using quantum chemical calculations, taking into account the densities and self-diffusion coefficients. The validation of this new FFM was carried out based on a wide range of physicochemical properties, such as density, enthalpy of vaporization, self-diffusion coefficients, isothermal compressibility, surface tension, and shear viscosity. The molecular dynamics (MD) simulations were performed over a large range of temperatures (293.15-373.15 K). The comparison with other force field models, such as OPLS, CHARMM27, and GAFF, revealed a large improvement of the results, allowing a better agreement with experimental data. Specific structural properties (radial distribution functions, hydrogen bonding and spatial distribution functions) were then analyzed in order to support the adequacy of the proposed FFM. Pure propylene glycol forms a continuous phase, displaying no microstructures. It is shown that the developed FFM gives rise to suitable results not only for pure propylene glycol but also for mixtures by testing its behavior for a 50 mol % aqueous propylene glycol solution. Furthermore, it is demonstrated that the addition of water to the PG phase produces a homogeneous solution and that the hydration interactions prevail over the propylene glycol self-association interactions. |
| Databáze: | OpenAIRE |
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