Molecular dynamics study on thermal dehydration process of epsomite (MgSO₄·7H₂O)

References

• N'TsoukpoeKE, LiuH, PierrsNL, LuoL. A review on long-term sorption solar energy storage. Renewable Sustainable Energy Rev. 2009;13:2385–2396.
   Web of Science ®Google Scholar
• van EssenVM, ZondagHA, GoresJC, BleijendaalLPJ, BakkerM, SchuitemaR, van HeldenWGJ, HeZ, RindtCM. Characterization of MgSO4 hydrate for thermochemical seasonal heat storage. J Sol Energy Eng. 2009;131:041014-1–041014-7.
   Web of Science ®Google Scholar
• HongoisS, KuznikF, StevensP, RouxJJ. Development and characterisation of a new MgSO4-zeolite composite for long-term thermal energy storage. Sol Energy Mater Sol Cells. 2011;95:1831–1837.
   Web of Science ®Google Scholar
• GalweyAK, BrownME, editors. Thermal dehydration of hydrated salts. Thermal decomposition of ionic solids, Chapter 7; 1999 p. 217–268.
   Google Scholar
• FordRW, FrostGB. The low pressure dehydration of magnesium sulphate heptahydrate and cobaltous chloride hexahydrate. Can J Chem. 1956;34:591–599.
   Web of Science ®Google Scholar
• LallemantM, Watelle-MarionG. Dégradation thermique du sulfate de magnésium heptahydraté sous pression de vapeur deau contrôlée. Mécanisme observé au-dessus de 50 torr. Comptes rendus des séances de l'Académie des sciences, Paris, Série C. 1967;264:2030–2033.
   Web of Science ®Google Scholar
• WangA, FreemanJJ, JolliffBL, ChouI. Sulfates on Mars: a systematic Raman spectroscopic study of hydration states of magnesium sulfates. Geochimica et cosmochimica acta. 2006;70:6118–6135.
   Web of Science ®Google Scholar
• BrottonSJ, KaiserRI. In situ Raman spectroscopic study of gypsum (CaSO4·2H2O) and epsomite (MgSO4·7H2O) dehydration utilizing an ultrasonic levitator. J Phys Chem Lett. 2013; 4:669–673.
   Web of Science ®Google Scholar
• ChiperaSJ, VanimanDT. Experimental stability of magnesium sulfate hydrates that may be present on Mars. Geochimica et cosmochimica acta. 2007;71:241–250.
   Web of Science ®Google Scholar
• WangA, FreemanJJ, JolliffL. Phase transition pathways of the hydrates of magnesium sulfate in the temperature range 50°C to 5°C: implication for sulfates on Mars. J Geophys Res Planets. 2009;114: E04010-1–E04010-28.
   Web of Science ®Google Scholar
• IypeE, HütterM, JansenAPJ, NedeaSV, RindtCCM. Parameterization of a reactive force field using a Monte Carlo algorithm. J Comput Chem. 2013; 34:1143–1154.
   PubMed Web of Science ®Google Scholar
• IypeE, NedeaSV, RindtCCM, van SteenhovenAA, ZondagHA, JansenAPJ. DFT study on characterization of hydrogen bonds in the hydrates of MgSO4. J Phys Chem C. 2012;116:18584–18590.
   Web of Science ®Google Scholar
• ZhangWJ, HuoCF, FengG, LiYW, WangJ, JiaoH. Dehydration of goethite to hematite from molecular dynamics simulation. J Mol Struct THEOCHEM. 2010;950:20–26.
   Web of Science ®Google Scholar
• KrokidisX, RaybaudP, GobichonAE, ReboursB, EuzenP, ToulhoatH. Theoretical study of the dehydration process of boehmite to γ-alumina. J Phys Chem B. 2001;105:5121–5130.
   Web of Science ®Google Scholar
• GrootSRde, MazurP. Non-equilibrium thermodynamics. Amsterdam: North-Holland Pub. Co.; 1962.
   Google Scholar
• OostenbrinkC, VillaA, MarkAE, Van GunsterenWF. A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6. J Comput Chem. 2004;25:1656–1676.
   PubMed Web of Science ®Google Scholar
• BerendsenHJC, PostmaJPM, van GunsterenWF, HermansJ. Interaction models for water in relation to protein hydration. Intermol Forces. 1981;11:331–342.
   Google Scholar
• SakamakiR, SumAK, NarumiT, YasuokaK. Molecular dynamics simulations of vapor/liquid coexistence using the nonpolarizable water models. J Chem Phys. 2011;134:124708.
   PubMed Web of Science ®Google Scholar
• DardenT, YorkD, PedersenL. Particle mesh Ewald: an N log(N) method for Ewald sums in large systems. J Chem Phys. 1993;98:10089.
   Web of Science ®Google Scholar
• FortesAD, AlfredssonM, VočadloL, KnightKS. The thermoelastic properties of MgSO4⋅7D2O (epsomite) from powder neutron diffraction and ab initio calculation. Eur J Mineral. 2006;18:449–462.
   Web of Science ®Google Scholar
• BerendsenHJ, PostmaJPM, van GunsterenWF, DiNolaA, HaakJ. Molecular dynamics with coupling to an external bath. J Chem Phys. 1984;81:3684–3690.
   Web of Science ®Google Scholar
• HessB, KutznerC, Pvan der SpoelD, LindahlE. GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation. J Chem Theory Comput. 2008;4:435–447.
   PubMed Web of Science ®Google Scholar
• SugiiT, TakagiS, MatsumotoY. A molecular-dynamics study of lipid bilayers: effects of the hydrocarbon chain length on permeability. J Chem Phys. 2005;123:184714.
   PubMed Web of Science ®Google Scholar
• AllenMP, TildesleyDJ. Computer simulation of liquids. New York: Oxford University Press; 1989.
   Google Scholar
• RichardsFM. Areas, volumes, packing, and protein structure. Ann Rev Biophys Bioeng. 1977;6:151–176 PMID: 326146.
   PubMedGoogle Scholar
• McQuarrieDA. Statistical mechanics. New York: Harper & Row; 1976.
   Google Scholar
• TojoT, KawajiH, AtakeT. Molecular dynamics study on lattice vibration and heat capacity of yttria-stabilized zirconia. Solid State Ionics. 1999;118:349–353.
   Web of Science ®Google Scholar
• TopleyB, SmithM. Function of water vapour in the dissociation of a salt hydrate. Nature. 1931;128:302.
   Google Scholar
• FortesAD, WoodIG, VočadloL, BrandHEA. Crystal structures and thermal expansion of -MgSO4 and -MgSO4 from 4.2 to 300 K by neutron powder diffraction. J Appl Crystallogra. 2007;40:761–770.
   Web of Science ®Google Scholar
• Ruiz-AgudoE, Martín-RamosJD, Rodriguez-NavarroC. Mechanism and kinetics of dehydration of epsomite crystals formed in the presence of organic additives. J Phys Chem B. 2007;111:41–52.
   PubMed Web of Science ®Google Scholar
• ShinodaW, MikamiM, BabaT, HatoM. Molecular dynamics study on the effects of chain branching on the physical properties of lipid bilayers: 2. Permeability. J Phys Chem B. 2004;108:9346–9356.
   Web of Science ®Google Scholar
• TaylorRS, DangLX, GarrettBC. Molecular dynamics simulations of the liquid/vapor interface of SPC/E water. J Phys Chem. 1996;100:11720–11725.
   Web of Science ®Google Scholar
• Smeets B. Computer simulation on the dehydration and hydrolysis reactions of magnesium chloride hydrates [Master’s thesis]. Eindhoven University of Technology; 2013.
   Google Scholar