Alasiri, H; Klein, MT in [Alasiri, Hassan] King Fahd Univ Petr & Minerals, Chem Engn Dept, Dhahran 31261, Saudi Arabia; [Alasiri, Hassan; Klein, Michael T.] King Fahd Univ Petr & Minerals, Ctr Refining & Petrochem, Dhahran 31261, Saudi Arabia; [Klein, Michael T.] Univ Delaware, Dept Chem & Biomol Engn, Newark, DE 19716 USA published Solvent Effects for the Hydrolysis Reaction of Dibenzyl ether in Supercritical Water: A Combined Density Functional Theory and Molecular Dynamics Simulation Study in 2019, Cited 21. SDS of cas: 103-50-4. The Name is Benzyl ether. Through research, I have a further understanding and discovery of 103-50-4.
The kinetics of the hydrolysis of heavy hydrocarbons in supercritical water were probed using density function theory (DFT) and molecular dynamics (MD) simulation of the probe molecule dibenzyl ether (DBE). The focus of the study was the effect of solvent on the reaction kinetics. The DFT studies were aimed at the estimation of the kinetic parameters and the transition-state structure, whereas the MD studies were aimed at the estimation of the solubility parameters used in a model of the reaction nonidealities. Both DFT results, with an imposed dielectric constant to represent the solvent polarity, and the MD results, where the solubility parameter was estimated, indicated that the fastest kinetics were attained at the highest polarity. The COSMO-sigma profiles obtained from DFT calculations revealed that the transition state for the reaction was more polar than the reactants. The MD simulation provided estimates of the solubility parameters of reactants and the transition state, which allowed a complementary estimate of the rate of the reaction in a supercritical water solution via transition-state theory. The rates of reaction estimated from DFT and MD calculations at 674 K were in fair agreement with experimental data at low values of the dielectric constant.
SDS of cas: 103-50-4. Bye, fridends, I hope you can learn more about C14H14O, If you have any questions, you can browse other blog as well. See you lster.
Reference:
Ether – Wikipedia,
,Ether | (C2H5)2O – PubChem