Virial pressure: Difference between revisions
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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: | |||
:<math> p = \frac{ k_B T N}{V} - \frac{ 1 }{ d V } \overline{ \sum_{i<j} {\mathbf f}_{ij} {\mathbf r}_{ij} }, </math> | :<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 | 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]] | |||
Revision as of 16:10, 6 February 2008
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:
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; is the dimension of the system (3 in the "real" world). is the force on particle exerted by particle , and is the vector going from to : .
