Molecular dynamics simulation of liquid N2O4⇌2NO2 by orientation-sensitive pairwise potential. I. Chemical equilibrium
| Autor: | Soichi Hayashi, Katsunosuke Machida, Toshiko Katō |
|---|---|
| Rok vydání: | 2001 |
| Předmět: |
education.field_of_study
Chemistry Population Ab initio General Physics and Astronomy Dissociation (chemistry) Molecular dynamics Ab initio quantum chemistry methods Covalent bond Chemical physics Physical chemistry Physics::Chemical Physics Physical and Theoretical Chemistry Chemical equilibrium Anisotropy education |
| Zdroj: | The Journal of Chemical Physics. 115:10852-10862 |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | This paper, the first of a series of papers, examines equilibrium properties of N2O4⇌NO2 in liquid state by classical molecular dynamics simulations of liquid NO2. An ab initio MO calculation has been carried out to elucidate NO2–NO2 potential, and an orientation-sensitive pairwise potential (OSPP), which can reproduce highly anisotropic character of covalent bonding between N–N, has been formulated. The OSPP potential is parameterized by the well depth De and by two anisotropy factors: Aθ (0⩽Aθ⩽1) the anisotropy factor for the rocking angle between NN bond and ONO direction, and Aτ (0⩽Aτ⩽1) for torsional angle of the two NO2 about NN bond. The reactive liquid N2O4 is modeled as liquid NO2 which interacts with the OSPP potential between N–N atoms and Lennard-Jones potentials between N–O and O–O atoms. Equilibrium properties were found to be very sensitive to the well depth De and anisotropy factors of OSPP. The population of more than the NO2 dimer (3-mer, 4-mer,…) is considerable when anisotropy factors ... |
| Databáze: | OpenAIRE |
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