Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O)

Sadhya Gulati; Zainab Tabassum; Udo Schwingenschlögl; Eldhose Iype

doi:10.1016/j.matpr.2019.12.341

Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O)

Sadhya Gulati, Zainab Tabassum, Udo Schwingenschlögl, Eldhose Iype

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

Dehydration of salt hydrates, being an endothermic process, helps in the storage of solar energy which can then be regenerated for future use by simply hydrating the salts. During dehydration, the crystal structure changes significantly. In order to study these changes as well as to study the performance of dehydration, a number of molecular dynamic simulations is carried out for two salt hydrates (MgSO4 and ZnSO4 hepta hydrates). All simulations were performed using LAMMPS package with universal force field. Dehydration is performed at varying temperatures and pressures. The variation in the kinetics of dehydration between ZnSO4 and MgSO4 is analysed by computing the rate of water molecules leaving the crystal.

Original language	English (US)
Pages (from-to)	1013-1017
Number of pages	5
Journal	Materials Today: Proceedings
Volume	28
DOIs	https://doi.org/10.1016/j.matpr.2019.12.341
State	Published - 2020

Bibliographical note

KAUST Repository Item: Exported on 2021-01-11
Acknowledged KAUST grant number(s): Shaheen Cray XC40 project k1310.
Acknowledgements: The simulations were performed at the super computing facility (Shaheen) at King Abdullah University of Science and Technology.
The authors are grateful for the grant: Shaheen Cray XC40 Supercomputer project k1310.

Access to Document

10.1016/j.matpr.2019.12.341

Cite this

@article{dff46fe61f65438fa2bd061647d95cf9,

title = "Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O)",

abstract = "Dehydration of salt hydrates, being an endothermic process, helps in the storage of solar energy which can then be regenerated for future use by simply hydrating the salts. During dehydration, the crystal structure changes significantly. In order to study these changes as well as to study the performance of dehydration, a number of molecular dynamic simulations is carried out for two salt hydrates (MgSO4 and ZnSO4 hepta hydrates). All simulations were performed using LAMMPS package with universal force field. Dehydration is performed at varying temperatures and pressures. The variation in the kinetics of dehydration between ZnSO4 and MgSO4 is analysed by computing the rate of water molecules leaving the crystal.",

author = "Sadhya Gulati and Zainab Tabassum and Udo Schwingenschl{\"o}gl and Eldhose Iype",

note = "KAUST Repository Item: Exported on 2021-01-11 Acknowledged KAUST grant number(s): Shaheen Cray XC40 project k1310. Acknowledgements: The simulations were performed at the super computing facility (Shaheen) at King Abdullah University of Science and Technology. The authors are grateful for the grant: Shaheen Cray XC40 Supercomputer project k1310.",

year = "2020",

doi = "10.1016/j.matpr.2019.12.341",

language = "English (US)",

volume = "28",

pages = "1013--1017",

journal = "Materials Today: Proceedings",

issn = "2214-7853",

publisher = "Elsevier Ltd",

}

TY - JOUR

T1 - Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O)

AU - Gulati, Sadhya

AU - Tabassum, Zainab

AU - Schwingenschlögl, Udo

AU - Iype, Eldhose

N1 - KAUST Repository Item: Exported on 2021-01-11 Acknowledged KAUST grant number(s): Shaheen Cray XC40 project k1310. Acknowledgements: The simulations were performed at the super computing facility (Shaheen) at King Abdullah University of Science and Technology. The authors are grateful for the grant: Shaheen Cray XC40 Supercomputer project k1310.

PY - 2020

Y1 - 2020

N2 - Dehydration of salt hydrates, being an endothermic process, helps in the storage of solar energy which can then be regenerated for future use by simply hydrating the salts. During dehydration, the crystal structure changes significantly. In order to study these changes as well as to study the performance of dehydration, a number of molecular dynamic simulations is carried out for two salt hydrates (MgSO4 and ZnSO4 hepta hydrates). All simulations were performed using LAMMPS package with universal force field. Dehydration is performed at varying temperatures and pressures. The variation in the kinetics of dehydration between ZnSO4 and MgSO4 is analysed by computing the rate of water molecules leaving the crystal.

AB - Dehydration of salt hydrates, being an endothermic process, helps in the storage of solar energy which can then be regenerated for future use by simply hydrating the salts. During dehydration, the crystal structure changes significantly. In order to study these changes as well as to study the performance of dehydration, a number of molecular dynamic simulations is carried out for two salt hydrates (MgSO4 and ZnSO4 hepta hydrates). All simulations were performed using LAMMPS package with universal force field. Dehydration is performed at varying temperatures and pressures. The variation in the kinetics of dehydration between ZnSO4 and MgSO4 is analysed by computing the rate of water molecules leaving the crystal.

UR - http://hdl.handle.net/10754/666854

UR - https://linkinghub.elsevier.com/retrieve/pii/S2214785319343718

U2 - 10.1016/j.matpr.2019.12.341

DO - 10.1016/j.matpr.2019.12.341

M3 - Article

SN - 2214-7853

VL - 28

SP - 1013

EP - 1017

JO - Materials Today: Proceedings

JF - Materials Today: Proceedings

ER -

Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O)

Abstract

Bibliographical note

Access to Document

Other files and links

Fingerprint

Cite this