Thermodynamic assessment of orientationally disordered organic molecular crystals: Ternary system pentaerythritol–neopentylglycol–2-amino-2methyl-1,3, propanediol (PE–NPG–AMPL)

Thermodynamic assessment of binary erythritol-xylitol phase diagram for phase change materials design

“…These phase diagrams contain complex phase equilibrium features including eutectics, peritectics, eutectoids and peritectoids. The phase diagrams of the AMPL-NPG [34], [36], PER-AMPL [35], [36], and AMPL-TRIS [39], TRIS-PG, AMPL-PG [43], PER-PG-NPG [10], and PER-NPG-AMPL [38] systems were thermodynamically optimized, obtaining satisfactory agreements with the experimental data. For the TRIS-NPG system, an unoptimized phase diagram using ideal solutions assumption was found to have reasonable agreements with the experimental data, possibly owing to small excess molar Gibbs free energy parameters of the system [36].…”

“…For the TRIS-NPG system, an unoptimized phase diagram using ideal solutions assumption was found to have reasonable agreements with the experimental data, possibly owing to small excess molar Gibbs free energy parameters of the system [36]. In these organic systems, different liquid and solid solution phases were thermodynamically described by employing: regular and sub-regular solution models [10], [34], [35], [37], [38], [43]; substitutional solution models [10], [37], [38]; and ideal solution models [34].…”

“…By employing the CALPHAD method together with Thermo-Calc (PARROT module), the phase diagrams of: the binary polyol systems 2-amino-2-methyl-1,3-propanediol (AMPL)-neopentylglycol (NPG) [34], [36], pentaerythritol (PER)-AMPL [35], [36], and AMPL-pentaglycerine (PG) [43]; the binary amine-polyol systems tris(hydroxymethyl)aminomethane (TRIS)-NPG [36], TRIS-AMPL [39], and TRIS-PG [43]; and the ternary polyol systems PER-PG-NPG [10], [37] and PER-NPG-AMPL [38]; have been thermodynamically assessed. These phase diagrams contain complex phase equilibrium features including eutectics, peritectics, eutectoids and peritectoids.…”

“…In these CALPHAD-based assessments, a part of the total molar Gibbs free energy (Gm) of the system was expressed in-terms of the excess molar Gibbs free energy ( m E G ). There, the excess molar Gibbs free energy was often expressed in the form of a Redlich-Kister polynomial for binary ( [10], [29]- [31], [34]- [41], [43], [44]), ternary ( [10], [37], [38]) and quaternary ( [42]) systems. In certain ternary systems evaluations, the excess molar Gibbs free energy was expressed according to the Kohler's method 1 (e.g.…”

Thermodynamic modeling of binary phase diagram of 2-amino-2-methyl-1, 3-propanediol and TRIS(hydroxymethyl)aminomethane system with experimental verification

“…There are few known crystals that exhibit this solid state energy storage property. In order to develop more materials for practical applications, binary or ternary systems are sought [4][5][6][7][8][9][10]. Typically, the low temperature phases have layered or chained tetragonal or monoclinic structures and transform to a cubic structure with orientational disorder [11,12].…”