A theoretical study on the size and morphology dependency of integral melting enthalpy and entropy of nanomaterials

2020 ◽  
Vol 138 ◽  
pp. 109269 ◽  
Author(s):  
Qingshan Fu ◽  
Hongxu Gao ◽  
Wengang Qu ◽  
Fengqi Zhao ◽  
Yongqiang Xue ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Melting Enthalpy ◽  
Enthalpy And Entropy ◽  
Size And Morphology

Size- and shape-dependent melting enthalpy and entropy of nanoparticles

2016 ◽  
Vol 52 (4) ◽  
pp. 1911-1918 ◽  
Author(s):  
Qingshan Fu ◽  
Jinhua Zhu ◽  
Yongqiang Xue ◽  
Zixiang Cui
Keyword(s):  
Melting Enthalpy ◽  
Size And Shape ◽  
Enthalpy And Entropy

Comment on “Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds” by G. Fayet, P. Rotureau, B. Minisini, Phys. Chem. Chem. Phys., 2014, 16, 6614

2015 ◽  
Vol 17 (15) ◽  
pp. 10283-10284 ◽  
Author(s):  
Vitaly G. Kiselev
Keyword(s):  
Theoretical Study ◽  
Branching Ratios ◽  
Chem Phys ◽  
Nitro Compounds ◽  
Aromatic Nitro Compounds ◽  
Radical Decomposition ◽  
Entropy Of Activation ◽  
Enthalpy And Entropy ◽  
Aromatic Nitro ◽  
Phys Chem Chem Phys

The approach proposed in the original paper yields spurious contributions to both enthalpy and entropy of activation of barrierless reactions. This renders reaction branching ratios intrinsically biased towards radical decomposition of nitro species.

Theoretical study of the surface structure of anatase nanoparticles: effect on dye adsorption and photovoltaic properties

2020 ◽  
Vol 44 (40) ◽  
pp. 17267-17276
Author(s):  
Nadezhda Palko ◽  
Vladimir Potemkin ◽  
Maria Grishina
Keyword(s):  
Surface Structure ◽  
Theoretical Study ◽  
Dye Adsorption ◽  
Photovoltaic Properties ◽  
Anatase Nanoparticles ◽  
Size And Morphology

The properties of TiO2 can vary greatly, depending on the size and morphology of the particles used.

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