Experimental and in silico characterization of xylitol as seasonal heat storage material

H. Zhang, M. Duquesne, A. Godin, S. Niedermaier, E. Palomo del Barrio, S.V. Gaastra - Nedea, C.C.M. Rindt

Research output: Contribution to journalArticleAcademicpeer-review

13 Citations (Scopus)
3 Downloads (Pure)

Abstract

Solid-liquid phase change is one of the most favorable means of compact heat storage in the built environment. Recent studies propose C4-C6 polyalcohols for seasonal storage applications, for their high latent melting enthalpy, evident supercooling effect, and low environmental impact. In this study, we carry out a comprehensive study of xylitol as a seasonal heat storage material, using both experimental techniques and theoretical predictions based on molecular dynamics simulations. In the experimental measurements, the melting enthalpy of xylitol is determined to be 263(13) kJ/kg (0.95 level of confidence) at a melting point of 366.15(50) K. A more than 70 K supercooling is observed during a cooling test, with xylitol being in liquid state at around 300 K. However, at such a low temperature, the molecular mobility is greatly reduced, causing a reduced crystal growth speed. The thermal conductivity of xylitol liquid at 303 K is 0.42(4) W/m/K, roughly independent of the temperature. In the molecular dynamics simulations, multiple molecular models (force fields) are tested and validated. The generalized AMBER force field (gAff) has the best performance. Using this model, the large melting enthalpy of xylitol is found to be related to the rich and strong hydrogen bonds in the solid state.
Original languageEnglish
Pages (from-to)55-68
Number of pages14
JournalFluid Phase Equilibria
Volume436
DOIs
Publication statusPublished - Jan 2017

Fingerprint

Xylitol
heat storage
Heat storage
Enthalpy
Supercooling
Melting
enthalpy
melting
supercooling
field theory (physics)
Molecular dynamics
Thermal conductivity of liquids
molecular dynamics
Computer simulation
Liquids
liquids
Crystal growth
melting points
Environmental impact
Melting point

Keywords

  • Heat storage
  • Xylitol
  • Thermal analysis
  • Transport properties
  • Crystal growth
  • Molecular dynamics
  • Hydrogen bonds

Cite this

Zhang, H. ; Duquesne, M. ; Godin, A. ; Niedermaier, S. ; Palomo del Barrio, E. ; Gaastra - Nedea, S.V. ; Rindt, C.C.M. / Experimental and in silico characterization of xylitol as seasonal heat storage material. In: Fluid Phase Equilibria. 2017 ; Vol. 436. pp. 55-68.
@article{803dde563170405bb7a7e3456bb58e8b,
title = "Experimental and in silico characterization of xylitol as seasonal heat storage material",
abstract = "Solid-liquid phase change is one of the most favorable means of compact heat storage in the built environment. Recent studies propose C4-C6 polyalcohols for seasonal storage applications, for their high latent melting enthalpy, evident supercooling effect, and low environmental impact. In this study, we carry out a comprehensive study of xylitol as a seasonal heat storage material, using both experimental techniques and theoretical predictions based on molecular dynamics simulations. In the experimental measurements, the melting enthalpy of xylitol is determined to be 263(13) kJ/kg (0.95 level of confidence) at a melting point of 366.15(50) K. A more than 70 K supercooling is observed during a cooling test, with xylitol being in liquid state at around 300 K. However, at such a low temperature, the molecular mobility is greatly reduced, causing a reduced crystal growth speed. The thermal conductivity of xylitol liquid at 303 K is 0.42(4) W/m/K, roughly independent of the temperature. In the molecular dynamics simulations, multiple molecular models (force fields) are tested and validated. The generalized AMBER force field (gAff) has the best performance. Using this model, the large melting enthalpy of xylitol is found to be related to the rich and strong hydrogen bonds in the solid state.",
keywords = "Heat storage, Xylitol, Thermal analysis, Transport properties, Crystal growth, Molecular dynamics, Hydrogen bonds",
author = "H. Zhang and M. Duquesne and A. Godin and S. Niedermaier and {Palomo del Barrio}, E. and {Gaastra - Nedea}, S.V. and C.C.M. Rindt",
year = "2017",
month = "1",
doi = "10.1016/j.fluid.2016.12.020",
language = "English",
volume = "436",
pages = "55--68",
journal = "Fluid Phase Equilibria",
issn = "0378-3812",
publisher = "Elsevier",

}

Experimental and in silico characterization of xylitol as seasonal heat storage material. / Zhang, H.; Duquesne, M.; Godin, A.; Niedermaier, S.; Palomo del Barrio, E.; Gaastra - Nedea, S.V.; Rindt, C.C.M.

In: Fluid Phase Equilibria, Vol. 436, 01.2017, p. 55-68.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Experimental and in silico characterization of xylitol as seasonal heat storage material

AU - Zhang, H.

AU - Duquesne, M.

AU - Godin, A.

AU - Niedermaier, S.

AU - Palomo del Barrio, E.

AU - Gaastra - Nedea, S.V.

AU - Rindt, C.C.M.

PY - 2017/1

Y1 - 2017/1

N2 - Solid-liquid phase change is one of the most favorable means of compact heat storage in the built environment. Recent studies propose C4-C6 polyalcohols for seasonal storage applications, for their high latent melting enthalpy, evident supercooling effect, and low environmental impact. In this study, we carry out a comprehensive study of xylitol as a seasonal heat storage material, using both experimental techniques and theoretical predictions based on molecular dynamics simulations. In the experimental measurements, the melting enthalpy of xylitol is determined to be 263(13) kJ/kg (0.95 level of confidence) at a melting point of 366.15(50) K. A more than 70 K supercooling is observed during a cooling test, with xylitol being in liquid state at around 300 K. However, at such a low temperature, the molecular mobility is greatly reduced, causing a reduced crystal growth speed. The thermal conductivity of xylitol liquid at 303 K is 0.42(4) W/m/K, roughly independent of the temperature. In the molecular dynamics simulations, multiple molecular models (force fields) are tested and validated. The generalized AMBER force field (gAff) has the best performance. Using this model, the large melting enthalpy of xylitol is found to be related to the rich and strong hydrogen bonds in the solid state.

AB - Solid-liquid phase change is one of the most favorable means of compact heat storage in the built environment. Recent studies propose C4-C6 polyalcohols for seasonal storage applications, for their high latent melting enthalpy, evident supercooling effect, and low environmental impact. In this study, we carry out a comprehensive study of xylitol as a seasonal heat storage material, using both experimental techniques and theoretical predictions based on molecular dynamics simulations. In the experimental measurements, the melting enthalpy of xylitol is determined to be 263(13) kJ/kg (0.95 level of confidence) at a melting point of 366.15(50) K. A more than 70 K supercooling is observed during a cooling test, with xylitol being in liquid state at around 300 K. However, at such a low temperature, the molecular mobility is greatly reduced, causing a reduced crystal growth speed. The thermal conductivity of xylitol liquid at 303 K is 0.42(4) W/m/K, roughly independent of the temperature. In the molecular dynamics simulations, multiple molecular models (force fields) are tested and validated. The generalized AMBER force field (gAff) has the best performance. Using this model, the large melting enthalpy of xylitol is found to be related to the rich and strong hydrogen bonds in the solid state.

KW - Heat storage

KW - Xylitol

KW - Thermal analysis

KW - Transport properties

KW - Crystal growth

KW - Molecular dynamics

KW - Hydrogen bonds

U2 - 10.1016/j.fluid.2016.12.020

DO - 10.1016/j.fluid.2016.12.020

M3 - Article

VL - 436

SP - 55

EP - 68

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

ER -