Model Orientation Dependent Pair Distribution Functions in Three Dimensions for the Liquid Mixtures of Propionic Acid and of Ethanol with Carbon Tetrachloride

Abstract

Proton magnetic relaxation rates of the methyl, the methylene and the OH group of propionic acid and of ethanol in the mixture with CCl4 have been measured. These compounds were partly labled by deuterons and the corresponding deuteron magnetic relaxation rates were also measured. From all these data the proton intra‐ and intermolecular relaxation rates were determined together with proton relaxation rates caused by another proton containing group. The latter results then yielded intermolecular closest distances of approach between the various groups and from these orientation dependent model pair distribution functions in three dimensions have been constructed. It has been shown that the propionic acid pair configurations in CCl4 resemble somewhat to those found in the solvent water whereas for ethanol the behaviour in the two solvents is markedly different.

Development of an Accurate Coarse-Grained Model of Poly(acrylic acid) in Explicit Solvents

“…The 95% confidence intervals are 0.99185–0.99192 g/cm 3 , 1.077 × 10 –9 –1.090 × 10 –9 m 2 /s, 10.70–10.72 kcal/mol, and 44.75–45.07 mN/m, respectively. The experimental density, self-diffusion coefficient, and enthalpy of vaporization are 0.99 g/cm 3 , 1.0 × 10 –9 m 2 /s, and 13.7 kcal/mol, respectively. − Thus, the properties predicted by the CG propionic acid model are in good agreement with the experimental results. The surface tension, however, deviated from the experimentally measured data by ∼80%.…”