Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations
Calculations of the patterns of x-ray diffraction from shocked crystals derived from the results of non-equilibrium molecular dynamics (NEMD) simulations are presented. The atomic coordinates predicted from the NEMD simulations combined with atomic form factors are used to generate a discrete distri...
| Päätekijät: | , , , , , , , , , , , , |
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| Aineistotyyppi: | Journal article |
| Kieli: | English |
| Julkaistu: |
2008
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| _version_ | 1826257866659463168 |
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| author | Kimminau, G Nagler, B Higginbotham, A Murphy, W Park, N Hawreliak, J Kadau, K Germann, T Bringa, E Kalantar, D Lorenzana, H Remington, B Wark, J |
| author_facet | Kimminau, G Nagler, B Higginbotham, A Murphy, W Park, N Hawreliak, J Kadau, K Germann, T Bringa, E Kalantar, D Lorenzana, H Remington, B Wark, J |
| author_sort | Kimminau, G |
| collection | OXFORD |
| description | Calculations of the patterns of x-ray diffraction from shocked crystals derived from the results of non-equilibrium molecular dynamics (NEMD) simulations are presented. The atomic coordinates predicted from the NEMD simulations combined with atomic form factors are used to generate a discrete distribution of electron density. A fast Fourier transform (FFT) of this distribution provides an image of the crystal in reciprocal space, which can be further processed to produce quantitative simulated data for direct comparison with experiments that employ picosecond x-ray diffraction from laser-irradiated crystalline targets. © 2008 IOP Publishing Ltd. |
| first_indexed | 2024-03-06T18:24:57Z |
| format | Journal article |
| id | oxford-uuid:079fff2e-f533-4681-a870-99fc47ca0e49 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T18:24:57Z |
| publishDate | 2008 |
| record_format | dspace |
| spelling | oxford-uuid:079fff2e-f533-4681-a870-99fc47ca0e492022-03-26T09:08:36ZSimulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculationsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:079fff2e-f533-4681-a870-99fc47ca0e49EnglishSymplectic Elements at Oxford2008Kimminau, GNagler, BHigginbotham, AMurphy, WPark, NHawreliak, JKadau, KGermann, TBringa, EKalantar, DLorenzana, HRemington, BWark, JCalculations of the patterns of x-ray diffraction from shocked crystals derived from the results of non-equilibrium molecular dynamics (NEMD) simulations are presented. The atomic coordinates predicted from the NEMD simulations combined with atomic form factors are used to generate a discrete distribution of electron density. A fast Fourier transform (FFT) of this distribution provides an image of the crystal in reciprocal space, which can be further processed to produce quantitative simulated data for direct comparison with experiments that employ picosecond x-ray diffraction from laser-irradiated crystalline targets. © 2008 IOP Publishing Ltd. |
| spellingShingle | Kimminau, G Nagler, B Higginbotham, A Murphy, W Park, N Hawreliak, J Kadau, K Germann, T Bringa, E Kalantar, D Lorenzana, H Remington, B Wark, J Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations |
| title | Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations |
| title_full | Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations |
| title_fullStr | Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations |
| title_full_unstemmed | Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations |
| title_short | Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations |
| title_sort | simulating picosecond x ray diffraction from shocked crystals using post processing molecular dynamics calculations |
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