Editing Computation of phase equilibria
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Thermodynamic equilibrium implies, for two phases <math> \alpha </math> and <math> \beta </math>: | Thermodynamic equilibrium implies, for two phases <math> \alpha </math> and <math> \beta </math>: | ||
* equal [[temperature]]s: <math> T_{\alpha} = T_{\beta} </math> | * equal [[temperature]]s: <math> T_{\alpha} = T_{\beta} </math> | ||
* equal [[pressure]]s: <math> p_{\alpha} = p_{\beta} </math> | * equal [[pressure]]s: <math> p_{\alpha} = p_{\beta} </math> | ||
* equal [[chemical potential]]s: <math> \mu_{\alpha} = \mu_{\beta} </math> | * equal [[chemical potential]]s: <math> \mu_{\alpha} = \mu_{\beta} </math> | ||
The computation of phase equilibria using computer simulation can follow a number of different strategies. Here we will focus mainly | |||
on [[first-order transitions]] in fluid phases, usually [[Gas-liquid phase transitions |liquid-vapour]] equilibria. | |||
== Independent simulations for each phase at fixed temperature in the [[canonical ensemble]] == | == Independent simulations for each phase at fixed temperature in the [[canonical ensemble]] == | ||
Simulations can be carried out using either the [[Monte Carlo]] or the [[molecular dynamics]] technique. | Simulations can be carried out using either the [[Monte Carlo]] or the [[molecular dynamics]] technique. |