Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model
نویسندگان
چکیده
منابع مشابه
Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations.
The burning rate of the monopropellant nitromethane (NM) has been observed to increase by adding and dispersing small amounts of functionalized graphene sheets (FGSs) in liquid NM. Until now, no plausible mechanisms for FGSs acting as combustion catalysts have been presented. Here, we report ab initio molecular dynamics simulations showing that carbon vacancy defects within the plane of the FGS...
متن کاملSurfKin: An ab initio kinetic code for modeling surface reactions
In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are ...
متن کاملHigh level ab initio, DFT, and RRKM calculations for the unimolecular decomposition reaction of ethylamine
The mechanism for the decomposition reaction of ethylamine, CH 3 CH 2 NH 2 , was investigated using high level ab initio and DFT calculations. Optimized geometries were fully optimized at MP2 and B3LYP levels of theory using 6-31G(d) and 6-31+G(d) basis sets. Single point energies were determined at G3MP2B3 and G3B3 levels of theory. Thermodynamics properties, activation energies, enthalpies an...
متن کاملCorrected Version An ab Initio and Dynamics Study of the Photodissociation of Nitric Acid HNO 3
We investigated the photodissociation of HNO3 within the first (300 nm) and the third (200 nm) absorption band. The relevant S1 and S3 potential energy surfaces were calculated by taking into account the N-O single bond and N=O “double” bond distances. The striking feature of the dynamical analysis is a bifurcation of the wave packet on the S3 surface which explains the branching into the two r...
متن کاملOxidation half-reaction of aqueous nucleosides and nucleotides via photoelectron spectroscopy augmented by ab initio calculations.
Oxidative damage to DNA and hole transport between nucleobases in oxidized DNA are important processes in lesion formation for which surprisingly poor thermodynamic data exist, the relative ease of oxidizing the four nucleobases being one such example. Theoretical simulations of radiation damage and charge transport in DNA depend on accurate values for vertical ionization energies (VIEs), reorg...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2021
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.0c09168