Test volume method

From SklogWiki
Revision as of 10:56, 7 February 2008 by Nice and Tidy (talk | contribs) (Added year to Ref.)
Jump to navigation Jump to search

An alternative to the virial pressure route to calculating the pressure, there is a method which consists on evaluating the change in internal energy, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Delta U} produced by a small change in the volume of the system Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Delta V} . It can be shown that

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle p = \frac{ k_B T N}{V} + \frac{ k_B T }{ \Delta V } \log \langle \exp(-\Delta U/k_B T )\rangle,}

where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle k_B} is the Boltzmann constant and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle T} is the temperature. The method is clearly inspired by the Widom test-particle method to obtain the chemical potential.

References

  1. 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)