@inbook{25f9445e3c5044e5a2f98cbb3ed96f36,

title = "Modeling thermochemical reactions in thermal energy storage systems",

abstract = "In this chapter on simulation techniques for thermochemical reactions in thermal energy storage systems the focus is mainly on molecular modeling techniques for the hydration and dehydration (sorption and desorption) processes occurring in salt hydrates at the nanoscale. Modeling techniques such as density function theory, molecular dynamics, and Monte Carlo are briefly introduced. Some attention is also given to micro- and macroscale modeling techniques used at larger length scales, such as Mampel{\textquoteright}s model and the continuum approach. Before introducing all the length (and time) scales involved when modeling a heat storage system, a qualitative description is given of the hydration and dehydration processes on the nano/microscale.",

keywords = "Molecular dynamics, density function theory, Mampel{\textquoteright}s approach, continuum modeling, heat and mass transfer",

author = "Frijns, {Arjan J.H.} and Rindt, {Camilo C.M.} and Gaastra-Nedea, {Silvia V.}",

year = "2021",

doi = "10.1016/B978-0-12-819885-8.00017-6",

language = "English",

series = "Woodhead Publishing Series in Energy",

publisher = "Woodhead",

pages = "497--542",

editor = "Cabeza, {Luisa F.}",

booktitle = "Advances in Thermal Energy Storage Systems",

edition = "2nd",

}