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The exploration of chemical reactions preceding ignition is essential for the development of ideal hypergolic propellants. Unexpected reaction pathways of a hypergolic mixture comprised of monomethylhydrazine and nitrogen dioxide are predicted through a cooperative combination of (i) spin-unrestricted ab initio molecular dynamics (AIMD) and (ii) wave packet dynamics of protons. Ensembles of AIMD trajectories reveal a sequence of reaction steps for proton transfer and the rupture of C-N bond. The details of proton transfer are explored by wave packet dynamics on the basis of an ab initio potential energy surface from the AIMD trajectory. The possibility of spontaneous ignition of this hypergolic mixture at the room temperature is predicted as a quantized feature of proton transfer dynamics.
This article was published in the following journal.
Name: The journal of physical chemistry letters
Nitrogen dioxide (NO) is a typical indicator of traffic-related air pollution, and few studies with exposure assessment of high resolution have been conducted to explore its association with preterm b...
To develop the next generation of hypergolic, ionic-liquid-based fuels, it is important to understand the fundamental reaction mechanisms for the oxidation of ionic liquids (ILs). We consequently stud...
Molecular dynamics is a state of the art computational tool for the investigation of biophysics phenomenon at a molecular scale, as it enables the modeling of dynamic processes, such as conformational...
Fly ashes present several minerals that along with carbon dioxide (CO) represent a promising nutrient source and an alternative to reduce environmental problems. Thus, the objective of this study was ...
Corrigendum to: "Structural and spectroscopic characterization of DMF complexes with nitrogen, carbon dioxide, ammonia and water. Infrared matrix isolation and theoretical studies" Spectrochim. Acta, Part A: 190 (2018) 423-432.
Exposure to air pollution has been linked to increased cardiorespiratory morbidity and mortality. The exact component of air pollution that mediates this effect is unknown, but the link is...
The CHAMP (Chemotherapy, Host response And Molecular dynamics in Periampullary cancer) study is a prospective, single-arm observational study that started Sept 1 2018. Patients diagnosed w...
The reference technique for the conservation of gametes is storage in liquid nitrogen but new vats of nitrogen vapor (storage over liquid nitrogen) or in dry phase (storage in an insulated...
We aim to test our method for measuring chemosensitivity (the ventilatory response to a change in carbon dioxide), which uses sinusoidal carbon dioxide stimuli. Hypotheses: - Ca...
The study is designed to investigate the influence of parenteral nutrition (PN) with low nitrogen and calorie supply on the clinical outcome of patients after an operation compared to that...
A combustible, gaseous mixture of low-molecular weight PARAFFIN hydrocarbons, generated below the surface of the earth. It contains mostly METHANE and ETHANE with small amounts of PROPANE; BUTANES; and higher hydrocarbons, and sometimes NITROGEN; CARBON DIOXIDE; HYDROGEN SULFIDE; and HELIUM. (from McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed)
Nitrogen oxide (NO2). A highly poisonous gas. Exposure produces inflammation of lungs that may only cause slight pain or pass unnoticed, but resulting edema several days later may cause death. (From Merck, 11th ed) It is a major atmospheric pollutant that is able to absorb UV light that does not reach the earth's surface.
A computer simulation developed to study the motion of molecules over a period of time.
A hemoglobin-like oxygen-binding hemeprotein present in the nitrogen-fixing root nodules of leguminous plants. The red pigment has a molecular weight approximately 1/4 that of hemoglobin and has been suggested to act as an oxido-reduction catalyst in symbiotic nitrogen fixation.
The ash, dust, gases, and lava released by volcanic explosion. The gases are volatile matter composed principally of about 90% water vapor, and carbon dioxide, sulfur dioxide, hydrogen, carbon monoxide, and nitrogen. The ash or dust is pyroclastic ejecta and lava is molten extrusive material consisting mainly of magnesium silicate. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)