A density functional theory for patchy colloids based on Wertheim%26apos;s association theory: Beyond the single bonding condition

作者：Marshall Bennett D; Chapman Walter G^*

来源：Journal of Chemical Physics, 2013, 138(4): 044901.

DOI：10.1063/1.4776759

In the framework of Wertheim%26apos;s theory, we develop the first classical density functional theory for patchy colloids where the patch can bond more than once. To test the theory we perform new Monte Carlo simulations for the model system of patchy colloids in a planar slit pore. The theory is shown to be in excellent agreement with simulation for the density profiles and bonding fractions. It is also shown that the theory obeys the wall contact rule by accurately predicting bulk pressures from the wall contact density.

• 出版日期2013-1-28