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- W2767320352 abstract "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." @default.
- W2767320352 created "2017-11-17" @default.
- W2767320352 creator A5001383699 @default.
- W2767320352 creator A5003958967 @default.
- W2767320352 creator A5031900984 @default.
- W2767320352 creator A5075622583 @default.
- W2767320352 creator A5078853297 @default.
- W2767320352 date "2017-11-21" @default.
- W2767320352 modified "2023-10-15" @default.
- W2767320352 title "New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics" @default.
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- W2767320352 doi "https://doi.org/10.1021/acs.jpcb.7b08251" @default.
- W2767320352 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29112448" @default.
- W2767320352 hasPublicationYear "2017" @default.