Aarhus Universitets segl

Integral equation theory

Integral equation theory for liquids, colloids and polymers

Liquid state integral equation theory

Liquid state integral equation theory was originally developed for atomic and small molecule fluids, but has in the last decades found widespread applications in colloids science. The theory provides a (inter-particle) pair correlation function when the inter-particle potential is specified. The structure factor, which describes the inter-particle interaction effects in a scattering experiment can be obtained from the pair correlation function by a simple Fourier transformation.

Polymer reference interaction site model / PRISM theory

J. G. Curro and K. S. Schweizer have developed a theoretical approach for describing the equilibrium structure and properties of polymers in the bulk and in solution. This theory, known as the Polymer Reference Interaction Site Model or PRISM theory, is based on an extension to polymers of liquid state methods originally developed for atomic and small molecule fluids. An approximation, in which all sites are assumed to have equivalent interactions, transforms the complex, multiple chain/particle problem into a much simpler single chain problem. We have written computer codes that solves the PRISM non-linear integral equations as well as the simpler equations, but still non-linear integral equations for spherical particles. We have initiated several projects within this field and expect to publish the results in the near future.

 

For further information see, for example, the homepage of prof. Arun Yethiraj, University of Wisconsin, USA: http://yethiraj.chem.wisc.edu