Chemical Potential
The chemical potential can be defined as a rigorous driving force toward equilibrium and is the basis of chemical fugacity and activity. It can be related to many different phenomena such as phase equilibria, transport processes such as diffusion, and chemical reaction rates. These phenomena are in important in the disign of many industrial applications, such as separation systems.
Theoretical methods to predict chemical potentials are particulary useful as perfoming experiment involving these phenomena are often difficult, dangerous, or expensive.
For one component (i):
µi=(∂G/ ∂ni) P,T,nj≠1
Chemical Potential of species i = Partial molar Gibbs Energy
For a mixture:
µiß=µiα
Theoretical methods to predict chemical potentials are particulary useful as perfoming experiment involving these phenomena are often difficult, dangerous, or expensive.
For one component (i):
µi=(∂G/ ∂ni) P,T,nj≠1
Chemical Potential of species i = Partial molar Gibbs Energy
For a mixture:
µiß=µiα
Aplication.
Chemical Potential Perturbation: A Method to Predict Chemical Potential Using Molecular Simulations.
"A new method, called chemical potential perturbation (CPP), has been developed to predict the chemical potential as a function of composition in molecular simulations. The CPP method applies a spatially varying external potential to the simulation, causing the composition to depend upon position in the simulation cell. Following equilibration, the homogeneous chemical potential as a function of composition can be determined relative to some reference state after correcting for the efects of the inhomogeneity of the system. The CPP method allows one to predict chemical potential for a wide range of composition points using a single simulation and works for dense uids where other prediction methods become ineficient". (Moore, 2012).
To learm more click here.
Chemical Potential Perturbation: A Method to Predict Chemical Potential Using Molecular Simulations.
"A new method, called chemical potential perturbation (CPP), has been developed to predict the chemical potential as a function of composition in molecular simulations. The CPP method applies a spatially varying external potential to the simulation, causing the composition to depend upon position in the simulation cell. Following equilibration, the homogeneous chemical potential as a function of composition can be determined relative to some reference state after correcting for the efects of the inhomogeneity of the system. The CPP method allows one to predict chemical potential for a wide range of composition points using a single simulation and works for dense uids where other prediction methods become ineficient". (Moore, 2012).
To learm more click here.
References.
Moore, S. G. (2012). Chemical potential perturbation: A method to predict chemical potential using molecular simulations (Order No. 3523545). Available from ProQuest Dissertations & Theses Global. (1046211578). Retrieved from http://0-search.proquest.com.millenium.itesm.mx/docview/1046211578?accountid=11643
Moore, S. G. (2012). Chemical potential perturbation: A method to predict chemical potential using molecular simulations (Order No. 3523545). Available from ProQuest Dissertations & Theses Global. (1046211578). Retrieved from http://0-search.proquest.com.millenium.itesm.mx/docview/1046211578?accountid=11643