Browsing Materials, Energy, Water and Environmental Sciences by Subject "Thermodynamic properties"
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Gaseous complex hydrides NaMH and NaMH (M = B, Al) as hydrogen storage materials: a quantum chemical study.
(Springer Nature Switzerland AG., 2020-12-17)Metal hydrides are feasible for energy storage applications as they are able to decompose with hydrogen gas release. In this work, gaseous complex sodium hydrides, NaMH and NaMH (M = B or Al), have been investigated using ... -
Ionic liquids based on 1-ethyl-3-methylimidazolium cation and anions of tetrafluoroborate and bis(trifluoromethylsulfonyl)imide: Structural and thermodynamic properties by DFT study
(Elsevier B.V., 2020-02-01)The theoretical study of neutral ion pairs of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) has been performed. The formation ... -
Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties
(Elsevier B.V., 2015-02-16)The properties of neutral molecular Cs2Cl2, Cs3Cl3 and Cs4Cl4 and the positively charged ionic clusters Cs4Cl3+ and Cs5Cl4+ existing in vapor over cesium chloride have been studied. The DFT method with B3LYP5 and B3P86 ...