Thermodynamic investigation of several natural polyols (I): Heat capacities and thermodynamic properties of xylitol

Tong, Bo; Tan, Zhi‐Cheng; Shi, Quan; Li, Yansheng; Yue, Danting; Wang, Shaoxu

doi:10.1016/j.tca.2007.02.022

Cited by 56 publications

(49 citation statements)

References 13 publications

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“…However, the signal to noise ratio encountered with the T-History method was rather small, which caused a larger uncertainty in the calculated cp and enthalpy. Therefore, the pure component properties from Tong et al for erythritol [48] and xylitol [49] were used in this thermodynamic assessment. There, the cp measurements were performed using an automated adiabatic calorimeter under extremely slow heating rates [48], [49], which produced smoother cp profiles, and enthalpies with higher accuracy.…”

Section: Submitted Manuscript Calpha_2017_96 In Calphadmentioning

confidence: 99%

“…Therefore, the pure component properties from Tong et al for erythritol [48] and xylitol [49] were used in this thermodynamic assessment. There, the cp measurements were performed using an automated adiabatic calorimeter under extremely slow heating rates [48], [49], which produced smoother cp profiles, and enthalpies with higher accuracy. The enthalpy of fusion of erythritol and xylitol are also used as proposed by Tong et al, as equal to: 37920 J/mol and 33260 J/mol [48], [49] (i.e., 311 J/g and 219 J/g), while their melting temperatures were chosen as to be at 393.85 K and 368.32 K (i.e., 120.7 °C and 94.8 °C) respectively [25].…”

Section: Submitted Manuscript Calpha_2017_96 In Calphadmentioning

confidence: 99%

“…There, the cp measurements were performed using an automated adiabatic calorimeter under extremely slow heating rates [48], [49], which produced smoother cp profiles, and enthalpies with higher accuracy. The enthalpy of fusion of erythritol and xylitol are also used as proposed by Tong et al, as equal to: 37920 J/mol and 33260 J/mol [48], [49] (i.e., 311 J/g and 219 J/g), while their melting temperatures were chosen as to be at 393.85 K and 368.32 K (i.e., 120.7 °C and 94.8 °C) respectively [25]. Combining these pure component properties from Tong et al [48], [49] with the phase diagram of Gunasekara et al [25], the thermodynamic assessment was performed.…”

Section: Submitted Manuscript Calpha_2017_96 In Calphadmentioning

confidence: 99%

“…The enthalpy of fusion of erythritol and xylitol are also used as proposed by Tong et al, as equal to: 37920 J/mol and 33260 J/mol [48], [49] (i.e., 311 J/g and 219 J/g), while their melting temperatures were chosen as to be at 393.85 K and 368.32 K (i.e., 120.7 °C and 94.8 °C) respectively [25]. Combining these pure component properties from Tong et al [48], [49] with the phase diagram of Gunasekara et al [25], the thermodynamic assessment was performed. In the experimental study, the highest eutectic enthalpy was obtained on the 25 mol% erythritol, and the minimum melting point in the liquidus was observed at 30 mol% erythritol, respectively from the evaluated compositions [25].…”

Section: Submitted Manuscript Calpha_2017_96 In Calphadmentioning

confidence: 99%

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

Gunasekara

Mao

Bigdeli

et al. 2018

Calphad

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Here, the experimental phase equilibrium data of the erythritol-xylitol system were thermodynamically optimized, to explore compositions suitable as phase change materials (PCMs) for thermal energy storage (TES). A previous experimental study revealed that erythritol-xylitol was a partially isomorphous system with a eutectic. In the thermodynamic evaluation, the CALPHAD method was employed coupling the phase diagram and thermodynamic property information. There, both unary and binary systems' experimental data were taken into account, and all phases were described using the substitutional solution model. Finally, a self-consistent thermodynamic description for the erythritol-xylitol system was achieved. The calculated eutectic point is at 76.7 °C and 26.8 mol% erythritol, agreeing well with the experimental data. The calculated phase diagram better-verifies the systems' solidus and the solvus, disclosing the stable phase relations. Based on the Gibbs energy minimization, phase diagrams can be predicted for the binary and higher order systems, provided the component subsystems are thermodynamically assessed beforehand. In conclusion, to move forward beyond e.g. non-isomorphous simple eutectic systems, methods using Gibbs free energy minimization from a fundamental point-of-view such as CALPHAD are essential.

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Section: Submitted Manuscript Calpha_2017_96 In Calphadmentioning

confidence: 99%

Section: Submitted Manuscript Calpha_2017_96 In Calphadmentioning

confidence: 99%

Section: Submitted Manuscript Calpha_2017_96 In Calphadmentioning

confidence: 99%

Section: Submitted Manuscript Calpha_2017_96 In Calphadmentioning

confidence: 99%

See 2 more Smart Citations

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

Gunasekara

Mao

Bigdeli

et al. 2018

Calphad

View full text Add to dashboard Cite

show abstract

“…With the constraints, The time step per iteration can be safely set to a relatively large 2 femtosecond. The temperatures for cleaving simulations are set according to the experimental melting conditions, 367.5K for xylitol [32] and 438.0K for D-mannitol [28]. The temperatures are controlled by a Berendsen thermostat [33] with a time constant 0.1 ps.…”

Section: Ihtc15-8636mentioning

confidence: 99%

Prediction of Anisotropic Crystal-Melt Interfacial Free Energy of Sugar Alcohols Through Molecular Simulations

Zhang

Nedea

Rindt

et al. 2014

Proceedings of the 15th International Heat Transfer Conference

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Sugar alcohols have been recently under investigation for their use as phase change materials in long-term heat storage systems. The thermal performances in such systems are strongly dominated by the nucleation and crystal growth kinetics, which on their turn are linked to the crystal-melt interfacial free energy γ SL . We report a novel technique using first principle calculations to accurately predict γ SL of xylitol and β-Dmannitol, as well as their anisotropy, from molecular modeling. The molecular model is based on a wellproven generalized AMBER force field, which can reliably reproduce the physics during the phase change. The calculation technique is generalized from a cleaving method which has been successfully implemented in monoatomic and rigid polyatomic molecular systems. This method essentially creates an artificial interface and gradually puts the crystal and melt phases into contact under the guidance of a cleaving potential. We extended this method for the calculation of flexible polyatomic molecules. A specific cleaving potential is designed for molecular systems with many degrees of freedoms. We made many efforts to achieve reliable equilibrium Boltzmann sampling and reduction of hysteresis, including the selection of transition paths. The samples of transition states are processed based on the Bennett Acceptance Ratio method. The predicted free energies agree with available experimental estimations, and the large anisotropy in the interfacial free energy is found which could be responsible for the dendritic growth of xylitol and D-mannitol systems as observed in experiments.

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Modeling thermodynamic properties of aqueous single‐solute and multi‐solute sugar solutions with PC‐SAFT

et al. 2013

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The Perturbed-Chain Statistical Association Fluid Theory is applied to simultaneously describe various thermodynamic properties (solution density, osmotic coefficient, solubility) of aqueous solutions containing a monosaccharide or a disaccharide. The 13 sugars considered within this work are: glucose, fructose, fucose, xylose, maltose, mannitol, mannose, sorbitol, xylitol, galactose, lactose, trehalose, and sucrose. Four adjustable parameters (three pure-sugar parameters and a k ij between sugar and water that was allowed to depend linearly on temperature) were obtained from solution densities and osmotic coefficients of binary sugar/water solutions at 298.15 K available in literature. Using these parameters, the sugar solubility in water and in ethanol could be predicted satisfactorily. Further, osmotic coefficients and solubility in aqueous solutions containing two solutes (sugar/sugar, sugar/salt) were predicted (no additional k ij parameters between the two solutes) reasonably. The model was also applied to predict the solubility of a sugar in a solvent mixture (e.g., water/ethanol) without additional fitting parameters. V C 2013 American Institute of Chemical Engineers AIChE J, 59: [4794][4795][4796][4797][4798][4799][4800][4801][4802][4803][4804][4805] 2013

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Thermodynamic investigation of several natural polyols (I): Heat capacities and thermodynamic properties of xylitol

Cited by 56 publications

References 13 publications

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

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

Prediction of Anisotropic Crystal-Melt Interfacial Free Energy of Sugar Alcohols Through Molecular Simulations

Modeling thermodynamic properties of aqueous single‐solute and multi‐solute sugar solutions with PC‐SAFT

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