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exercises:2014_uzh_molsim:h2o_diff

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exercises:2014_uzh_molsim:h2o_diff [2014/05/31 18:05]
talirz
exercises:2014_uzh_molsim:h2o_diff [2014/06/02 06:49] (current)
talirz
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 When simulating liquids or solids under periodic boundary conditions, we are making two fundamental approximations:​ When simulating liquids or solids under periodic boundary conditions, we are making two fundamental approximations:​
-  - We simulate an infinite system, thus neglecting the fact that any real-world system ​has surfaces. This approximation becomes problematic,​ when the real-world system to be studied consists only of a few simulation cells.+  - We simulate an infinite system, thus neglecting the fact that any real-world system ​is finite. This approximation becomes problematic,​ when the real-world system to be studied consists only of a few simulation cells.
   - We impose the condition that the properties of the system under study repeat //exactly// from one simulation cell to the next. The quality of this approximation depends on the system under study and the quantity of interest.   - We impose the condition that the properties of the system under study repeat //exactly// from one simulation cell to the next. The quality of this approximation depends on the system under study and the quantity of interest.
  
exercises/2014_uzh_molsim/h2o_diff.txt ยท Last modified: 2014/06/02 06:49 by talirz