Four implicit potential energy surfaces (PESs) with specific-reaction-parameters (SRP) are developed and tested for the reaction CH4 + H → CH3 + H2. The first is called MPW60 and is based on the modified Perdew-Wang (mPW) hybrid density-functional method with the percentage of Hartree-Fock (HF) exchange equal to 60%. The other three PESs are constructed with multi-coefficient correlation method...

The hydrogen abstraction reaction of the OH radical with CH(3)CHF(2) (HFC152-a) has been studied theoretically over a wide temperature range, 200-3000 K. Two different reactive sites of the molecule, CH(3) and CHF(2) groups have been investigated precisely, and results confirm that CHF(2) position of the molecule is a highly reactive site. In this study, three recently developed hybrid density ...

The potential energy surfaces (PES) for the reaction of the C(2)H radical with 1-butyne (C(4)H(6)) have been studied using the CBS-QB3 method. Density functional B3LYP/cc-pVTZ and M06-2X/6-311++G(d,p) calculations have also been performed to analyze the reaction energetics. For detailed theoretical calculation on the total reaction mechanism, the initial association reactions on more and less s...

The goal of the present work is modeling the kinetics of a key reaction involved in the combustion of the biofuel 2-butanol. To accomplish this we extended multi-path variational transition state theory (MP-VTST) with the small curvature tunneling (SCT) approximation to include multistructural anharmonicity factors for molecules with chiral carbons. We use the resulting theory to predict the si...

ion reaction, after the ZPE contributions are included there is no barrier in the effective potential along the reaction coordinate, so important variational effects are expected. Both VMEP and the vibrationally adiabatic potential are plotted along the path in Figure 1. At room temperature the maximum of the free energy (see eq 2.4.36) is located at s* CVT ) -0.364 a0, whereas s* μVT is energy...

Sodium dehydroacetate (NaDHA) was most effective in extending the shelf life of fruits of strawberry cultivars that have the poorest holding capacity. Decreased respiration of treated fruits is attributed to the fungicidal property of NaDHA or inhibitory effect of the chemical on a respiratory enzyme of the fruit. A 0.5% NaDHA solution retarded ripening. Various types of fungicides have been ev...

Methanol experimental data are obtained under pyrolysis, fuel lean (φ = 0.75) and stoichiometric mixtures with methane in a flow reactor. Methanol pyrolysis experiments are performed under isothermal conditions of 1073K over a pressure range from 1 to 10 atm. Oxidation environments are performed over a temperature range from 873 1073K and a pressure range from 1 5 atm. Oxidation experiments con...