A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of HFO-1336mzz (Z)
E Huo, C Liu, X Xu, C Dang - International Journal of Refrigeration, 2017 - Elsevier
A series of ReaxFF molecular dynamics simulations are performed to investigate the
pyrolysis mechanisms of HFO-1336mzz (Z). Five initiation reaction pathways are observed …
pyrolysis mechanisms of HFO-1336mzz (Z). Five initiation reaction pathways are observed …
Mechanism of thermal decomposition of HFO-1234yf by DFT study
H Zhang, C Liu, X Xu, Q Li - International Journal of Refrigeration, 2017 - Elsevier
Twenty-two chemical reaction pathways of thermal decomposition of 2, 3, 3, 3-tetrafluoro-1-
propene (HFO-1234yf, CF 3 CFdouble bondCH 2) are proposed to investigate the formation …
propene (HFO-1234yf, CF 3 CFdouble bondCH 2) are proposed to investigate the formation …
Thermal stability and decomposition mechanism of HFO‐1336mzz (Z) as an environmental friendly working fluid: experimental and theoretical study
Summary HFO‐1336mzz (Z) is a promising working fluid used in high‐temperature heat
pump and organic Rankine cycle (ORC) system because of its environmental friendly …
pump and organic Rankine cycle (ORC) system because of its environmental friendly …
A ReaxFF-based molecular dynamics study of the oxidation decomposition mechanism of HFO-1336mzz (Z)
The oxidation decomposition mechanism of HFO-1336mzz (Z) were studied by ReaxFF
simulations. The initial oxidation dissociation reactions of HFO-1336mzz (Z) can be divided …
simulations. The initial oxidation dissociation reactions of HFO-1336mzz (Z) can be divided …
Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical, fate of CH2FC• HOH radical and ozone formation potential
Quantum chemical calculations on the gas-phase H-abstraction reactions of CH 2 FCH 2 OH
with OH radical were performed using the CCSD (T)//M06-2X/Aug-cc-pVTZ method. The rate …
with OH radical were performed using the CCSD (T)//M06-2X/Aug-cc-pVTZ method. The rate …
Atmospheric chemistry of CHF2CF2OCH2CF3: Reactions with Cl atoms, fate of CHF2CF2OC• HCF3 radical, formation of OH radical and Criegee Intermediate
The kinetics and mechanism for hydrogen abstraction reactions of CHF 2 CF 2 OCH 2 CF 3
with Cl atoms were studied using the DFT-based M06-2X/6-311++ G (d, p) quantum …
with Cl atoms were studied using the DFT-based M06-2X/6-311++ G (d, p) quantum …
Theoretical investigation of atmospheric chemistry of volatile anaesthetic sevoflurane: reactions with the OH radicals and atmospheric fate of the alkoxy radical (CF 3) …
A theoretical study on the mechanism and kinetics of the gas phase reactions of a volatile
anaesthetic compound (CF3) 2CHOCH2F (Sevoflurane) with the OH radicals has been …
anaesthetic compound (CF3) 2CHOCH2F (Sevoflurane) with the OH radicals has been …
Tropospheric degradation of HFE-7500 [n-C3F7CF (OCH2CH3) CF (CF3) 2] initiated by OH radicals and fate of alkoxy radical [n-C3F7CF (OCH (O) CH3) CF (CF3) 2] …
Abstract Degradation of HFE-7500 [nC 3 F 7 CF (OCH 2 CH 3) CF (CF 3) 2] have been
studied by OH radicals using Density functional theory (DFT) approach. We have considered …
studied by OH radicals using Density functional theory (DFT) approach. We have considered …
Theoretical studies on atmospheric chemistry of HFE-245mc and perfluoro-ethyl formate: Reaction with OH radicals, atmospheric fate of alkoxy radical and global …
M Lily, B Baidya, AK Chandra - Chemical Physics Letters, 2017 - Elsevier
Theoretical studies have been performed on the kinetics, mechanism and thermochemistry
of the hydrogen abstraction reactions of CF 3 CF 2 OCH 3 (HFE-245mc) and CF 3 CF 2 …
of the hydrogen abstraction reactions of CF 3 CF 2 OCH 3 (HFE-245mc) and CF 3 CF 2 …
DFT study on abstraction reaction mechanism of oh radical with 2‐methoxyphenol
AM Priya, S Lakshmipathi - Journal of Physical Organic …, 2017 - Wiley Online Library
Abstract Reaction mechanism of 2‐methoxyphenol (2MP)(guaiacol) with OH radical has
been performed using density functional theory methods BH&HLYP and MPW1K method …
been performed using density functional theory methods BH&HLYP and MPW1K method …