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Showing 1 to 6 of 6 for “"quasi-classical trajectory"”.
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Internal energy relaxation in nitrogen plasmas
… of electrons and nitrogen atoms. The QCT (Quasi-Classical Trajectory) model recently developed at NASA Ames Research Center is used to study energy transfers and population distribution of nitrogen molecules due to collisions with atoms. An ab-initio model developed at the University …
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Reduced-order model framework for thermochemical non-equilibrium hypersonic flows
… is calculated directly for the model using the quasi-classical trajectory (QCT) method. This bypasses the need to compute StS kinetic data for 10^15 reactions resulting from the interaction between two nitrogen molecules, an impossible task. The model reduction framework, called the multi-group …
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Development of a high-fidelity thermochemical model for the O2+O system using direct simulation Monte Carlo
… of defining a cut-off scattering angle in quasi-classical trajectory calculation to evaluate the state-specific total collision cross-sections and scattering patterns are proposed, denoted as ``true'' data. The state-specific VSS parameters computed by collision-integral fit and …
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Machine learning and uncertainty quantification framework for predictive ab initio Hypersonics
… surface is efficiently forward propagated via quasi-classical trajectory (QCT) and master equation calculations by combining high fidelity calculations and reduced order modeling. In this way, the PES contribution to the uncertainty on predefined quantities of interest (QoIs) is explicitly …
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Theoretical studies of the dynamics of gas-phase and gas/surface atom+alkane reactions and of the structure and dynamics of water confined between hydrophobic surfaces
… enough to afford extensive direct-dynamics trajectory studies. Our results on the dynamics of atom+alkane hydrogen-abstraction reactions have shown good agreement with experimental metrics that are as diverse as product velocity distributions, excitation functions, angular distributions and …
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Development of physical models for the mesoscopic simulation of gas-surface interactions
… scattering process, Molecular dynamics /Quasi-classical trajectory (MD-QCT) simulations and molecule-surface scattering (MSS) theory are used. The system of interest in this work is the gas-surface interactions of O2 molecules striking a carbon surface. MD-QCT technique uses …