exercises:2015_uzh_molsim:nacl_md
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| exercises:2015_uzh_molsim:nacl_md [2015/05/26 21:20] – yakutovich | exercises:2015_uzh_molsim:nacl_md [2015/05/26 21:23] – yakutovich | ||
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| - How is the coordination number $n_1$ defined? Give an analytical formula to compute it from the rdf. | - How is the coordination number $n_1$ defined? Give an analytical formula to compute it from the rdf. | ||
| - Calculate the first coordination number of Na from the Na-O rdf using the script '' | - Calculate the first coordination number of Na from the Na-O rdf using the script '' | ||
| - | - How does the coordination number of Na with respect to O vary with the constrained Na-Cl distance? What does this mean for the coordination of Na? | + | - How does the coordination number of Na with respect to O vary with the constrained Na-Cl distance? What does this mean for the coordination of Na? How to explain the linear increase of Na-O coordination number after 4 angstroms (should be cubic, right?)? (2P) |
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exercises/2015_uzh_molsim/nacl_md.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1