Difference between revisions of "Virial pressure"

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The '''virial pressure'''  is commonly used to obtain the [[pressure]] from a general simulation. It is particularly well suited to [[molecular dynamics]], since forces are evaluated and readily available. For central interactions, one has:
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#REDIRECT[[Pressure#Virial pressure]]
 
 
:<math> p  =  \frac{ k_B T  N}{V} - \frac{ 1 }{ d V } \overline{ \sum_{i<j} {\mathbf f}_{ij}  {\mathbf r}_{ij} }, </math>
 
 
 
where one can recognize an ideal term, and a second term due to the [[virial]]. The overline is an average, which would be a time average in molecular dynamics, or an ensemble  average in [[Monte Carlo]]; <math>d</math> is the dimension of the system (3 in the "real" world). <math> {\mathbf f}_{ij} </math> is the force '''on''' particle <math>i</math> exerted '''by''' particle <math>j</math>, and <math>{\mathbf r}_{ij}</math> is the vector going '''from''' <math>i</math> '''to''' <math>j</math>: <math>{\mathbf r}_{ij} = {\mathbf r}_j - {\mathbf r}_i</math>.
 
[[category: classical mechanics]]
 

Latest revision as of 15:09, 14 March 2012