Editing Thermodynamic integration
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'''Thermodynamic integration''' is used to calculate the difference in the [[Helmholtz energy function]], <math>A</math>, between two states. | '''Thermodynamic integration''' is used to calculate the difference in the [[Helmholtz energy function]], <math>A</math>, between two states. | ||
The path '''must''' be ''continuous'' and ''reversible'' | The path '''must''' be ''continuous'' and ''reversible'' (Ref. 1 Eq. 3.5) | ||
:<math>\Delta A = A(\lambda) - A(\lambda_0) = \int_{\lambda_0}^{\lambda} \left\langle \frac{\partial U(\mathbf{r},\lambda)}{\partial \lambda} \right\rangle_{\lambda} ~\mathrm{d}\lambda</math> | :<math>\Delta A = A(\lambda) - A(\lambda_0) = \int_{\lambda_0}^{\lambda} \left\langle \frac{\partial U(\mathbf{r},\lambda)}{\partial \lambda} \right\rangle_{\lambda} ~\mathrm{d}\lambda</math> | ||
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*[[Gibbs-Duhem integration]] | *[[Gibbs-Duhem integration]] | ||
==References== | ==References== | ||
#[http://dx.doi.org/10.1103/RevModPhys.48.587 J. A. Barker and D. Henderson "What is "liquid"? Understanding the states of matter ", Reviews of Modern Physics '''48''' pp. 587 - 671 (1976)] | #[http://dx.doi.org/10.1103/RevModPhys.48.587 J. A. Barker and D. Henderson "What is "liquid"? Understanding the states of matter ", Reviews of Modern Physics '''48''' pp. 587 - 671 (1976)] | ||
#[http://dx.doi.org/10.1088/0953-8984/20/15/153101 C. Vega, E. Sanz, J. L. F. Abascal and E. G. Noya "Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins", Journal of Physics: Condensed Matter '''20''' 153101 (2008)] (section 4) | #[http://dx.doi.org/10.1088/0953-8984/20/15/153101 C. Vega, E. Sanz, J. L. F. Abascal and E. G. Noya "Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins", Journal of Physics: Condensed Matter '''20''' 153101 (2008)] (section 4) | ||
#[http://dx.doi.org/10.1063/1.3023062 Enrique de Miguel "Estimating errors in free energy calculations from thermodynamic integration using fitted data", Journal of Chemical Physics '''129''' 214112 (2008)] | |||
[[category:classical thermodynamics]] | [[category:classical thermodynamics]] |