Test volume method: Difference between revisions
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(New page: An alternative to the virial pressure route to calculating the pressure, there is a method which consists on evaluating the change in internal energy, <math>\Delta U</math> produce...) |
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:<math> p = \frac{ k_B T N}{V} + \frac{ k_B T }{ \Delta V } \log \langle \exp(-\Delta U/k_B T )\rangle,</math> | :<math> p = \frac{ k_B T N}{V} + \frac{ k_B T }{ \Delta V } \log \langle \exp(-\Delta U/k_B T )\rangle,</math> | ||
where <math>k_B</math> is the [[Boltzmann constant]] and <math>T</math> is the [[temperature]]. | where <math>k_B</math> is the [[Boltzmann constant]] and <math>T</math> is the [[temperature]]. | ||
The method is clearly inspired by the [[ Widom test-particle method]] to obtain the [[chemical potential]]. | The method is clearly inspired by the [[ Widom test-particle method]] to obtain the [[chemical potential]]. | ||
==References== | ==References== | ||
#[http://dx.doi.org/10.1063/1.472721 V. I. Harismiadis, J. Vorholz, and A. Z. Panagiotopoulos "Efficient pressure estimation in molecular simulations without evaluating the virial", Journal of Chemical Physics '''105''' | #[http://dx.doi.org/10.1063/1.472721 V. I. Harismiadis, J. Vorholz, and A. Z. Panagiotopoulos "Efficient pressure estimation in molecular simulations without evaluating the virial", Journal of Chemical Physics '''105''' pp. 8469- (1996)] | ||
Revision as of 10:56, 7 February 2008
An alternative to the virial pressure route to calculating the pressure, there is a method which consists on evaluating the change in internal energy, produced by a small change in the volume of the system . It can be shown that
where is the Boltzmann constant and is the temperature. The method is clearly inspired by the Widom test-particle method to obtain the chemical potential.
