Indira Yuselfy Rodríguez Parrado, Diana Marcela Achury Saldaña
Digital Health Literacy in Patients With Heart Failure in Times of Pandemic
Computers, informatics, nursing : CIN
present investigation theoretically reports comprehensive kinetic mechanism reaction aniline methyl radical wide range temperatures 3002000 k pressures 7676000 torr potential energy surface c6h5nh2 ch3 reaction established ccsdtm062x6311g3df2p level theory conventional transitionstate theory tst utilized calculate rate constants elementary reaction channels stochastic rrkmbased master equation framework applied pdependent ratecoefficient calculation multiwell reaction paths hindered internal rotation eckart tunneling treatments included habstraction nh2 group aniline form p1 c6h5nh ch4 found compete ch3addition c atom ortho site aniline form is2 atmospheric rate expressions cm3 molecule1 s1 ka1 75 1023 t304 exp4063 029 kjmol1rt kb2 229 103 t319 exp5694 117 kjmol1rt 3002000 k p 760 torr even though rate constants several reaction channels decrease increasing pressures total rate constant ktotal 771 1017 t120 exp4096 218 kjmol1rt title reaction still increases pressure increases range 7676000 torr calculated enthalpy changes species good agreement available experimental data within uncertainties maximum deviation theory experiment 11 kjmol1 t1 diagnostic spin contamination analysis species involved also observed work provides sound quality rate coefficients title reaction valuable development detailed combustion reaction mechanisms hydrocarbon fuels