Simulating rotationally inelastic collisions using a direct simulation Monte Carlo method
Cross sections for He NH3 rotationally inelastic collisions in text file format. Results from a direct simulation Monte Carlo simulation of a supersonic expansion in HDF5 format. Python scripts to generate paper figures from simulation results. A new approach to simulating rotational cooling using a...
| Hauptverfasser: | , , , , , , |
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| Format: | Dataset |
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University of Oxford
2015
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| Schlagworte: |
| _version_ | 1826256646042550272 |
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| author | Rennick, C Schullian, O Loreau, J Vaeck, N van der Avoird, A Heazlewood, B Softley, T |
| author2 | Rennick, C |
| author_facet | Rennick, C Rennick, C Schullian, O Loreau, J Vaeck, N van der Avoird, A Heazlewood, B Softley, T |
| author_sort | Rennick, C |
| collection | OXFORD |
| description | Cross sections for He NH3 rotationally inelastic collisions in text file format. Results from a direct simulation Monte Carlo simulation of a supersonic expansion in HDF5 format. Python scripts to generate paper figures from simulation results. A new approach to simulating rotational cooling using a Direct Simulation Monte Carlo (DSMC) method is described and applied to the rotational cooling of ammonia seeded into a helium supersonic jet. The method makes use of {\it ab initio} rotational state changing cross sections calculated as a function of collision energy. Each particle in the DSMC simulations is labelled with a vector of rotational populations that evolves with time. Transfer of energy into translation is calculated from the mean energy transfer for this population at the specified collision energy. The simulations are compared with a continuum model for the on-axis density, temperature and velocity; rotational temperature as a function of distance from the nozzle is in accord with expectations from experimental measurements. The method could be applied to other types of gas mixture dynamics under non-uniform conditions, such as buffer gas cooling of NH$_3$ by He. |
| first_indexed | 2024-03-06T18:05:32Z |
| format | Dataset |
| id | oxford-uuid:014d97a8-07d5-4a1c-a13d-a9763599eff3 |
| institution | University of Oxford |
| last_indexed | 2024-03-06T18:05:32Z |
| publishDate | 2015 |
| publisher | University of Oxford |
| record_format | dspace |
| spelling | oxford-uuid:014d97a8-07d5-4a1c-a13d-a9763599eff32022-03-26T08:34:16ZSimulating rotationally inelastic collisions using a direct simulation Monte Carlo methodDatasethttp://purl.org/coar/resource_type/c_ddb1uuid:014d97a8-07d5-4a1c-a13d-a9763599eff3ChemistryORA DepositUniversity of Oxford2015Rennick, CSchullian, OLoreau, JVaeck, Nvan der Avoird, AHeazlewood, BSoftley, TRennick, CRennick, CRennick, CRennick, CSchullian, OSchullian, OLoreau, JLoreau, JVaeck, NVaeck, Nvan der Avoird, Avan der Avoird, AHeazlewood, BHeazlewood, BSoftley, TSoftley, TCross sections for He NH3 rotationally inelastic collisions in text file format. Results from a direct simulation Monte Carlo simulation of a supersonic expansion in HDF5 format. Python scripts to generate paper figures from simulation results. A new approach to simulating rotational cooling using a Direct Simulation Monte Carlo (DSMC) method is described and applied to the rotational cooling of ammonia seeded into a helium supersonic jet. The method makes use of {\it ab initio} rotational state changing cross sections calculated as a function of collision energy. Each particle in the DSMC simulations is labelled with a vector of rotational populations that evolves with time. Transfer of energy into translation is calculated from the mean energy transfer for this population at the specified collision energy. The simulations are compared with a continuum model for the on-axis density, temperature and velocity; rotational temperature as a function of distance from the nozzle is in accord with expectations from experimental measurements. The method could be applied to other types of gas mixture dynamics under non-uniform conditions, such as buffer gas cooling of NH$_3$ by He. |
| spellingShingle | Chemistry Rennick, C Schullian, O Loreau, J Vaeck, N van der Avoird, A Heazlewood, B Softley, T Simulating rotationally inelastic collisions using a direct simulation Monte Carlo method |
| title | Simulating rotationally inelastic collisions using a direct simulation Monte Carlo method |
| title_full | Simulating rotationally inelastic collisions using a direct simulation Monte Carlo method |
| title_fullStr | Simulating rotationally inelastic collisions using a direct simulation Monte Carlo method |
| title_full_unstemmed | Simulating rotationally inelastic collisions using a direct simulation Monte Carlo method |
| title_short | Simulating rotationally inelastic collisions using a direct simulation Monte Carlo method |
| title_sort | simulating rotationally inelastic collisions using a direct simulation monte carlo method |
| topic | Chemistry |
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