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Hydrogen-deuterium chemical exchange in supercritical water: Thermodynamic considerations for optimizing the synthesis of high degree deuterated benzene

Sadjadi, S ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1016/j.supflu.2017.02.010
  3. Abstract:
  4. In the light of the novel physical-chemical properties of supercritical water as a green reaction medium, we studied the synthesis of deuterated benzene in supercritical heavy water, in the presence of sodium deutroxide, as a catalyst. The effects of operational parameters including temperature, time, pressure (density), catalyst amount and benzene/D2O volumetric ratio on the degree of deuteriation (D%) and deuterated benzene yield were investigated extensively and the conditions for the highest degree of deuteration and product yield, were optimized. Furthermore, because of the importance of the pressure of solution inside the reaction medium on the H/D exchange process as well as the impurity production, which have not been studied thoroughly, estimation of density for the benzene-water mixture under these operational conditions was studied with Aspen software. After comparing with the experimental data, the best equation of state, Soave-Redlich-Kwong with Kabadi-Danner modification (SRK-KD), with lowest amount of temperature-averaged [350 °C–400 °C] deviation was introduced. © 2017 Elsevier B.V
  5. Keywords:
  6. Deuterated benzene ; NaOD catalyst ; Thermodynamic simulation ; Benzene ; Binary mixtures ; Catalysts ; Equations of state ; Heavy water ; Green reaction medium ; H/D exchange ; Operational conditions ; Operational parameters ; Physical chemical property ; Soave-redlich-kwong ; Supercritical water ; Thermodynamic simulations ; Deuterium
  7. Source: Journal of Supercritical Fluids ; Volume 125 , 2017 , Pages 96-103 ; 08968446 (ISSN)
  8. URL: https://www.sciencedirect.com/science/article/pii/S0896844616305897?via%3Dihub