A density functional theory for patchy colloids based on Wertheim's association theory: Beyond the single bonding condition | Zendy

Bennett D. Marshall | Zendy; Walter G. Chapman | Zendy

Open Access

A density functional theory for patchy colloids based on Wertheim's association theory: Beyond the single bonding condition

Author(s) -

Bennett D. Marshall,

Walter G. Chapman

Publication year - 2013

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4776759

Subject(s) - density functional theory , planar , monte carlo method , statistical physics , colloid , physics , materials science , chemistry , mathematics , quantum mechanics , computer science , statistics , computer graphics (images)

In the framework of Wertheims theory, we develop the first classical density functional theory forpatchy colloids where the patch can bond more than once. To test the theory we perform new MonteCarlo simulations for the model system of patchy colloids in a planar slit pore. The theory is shownto be in excellent agreement with simulation for the density profiles and bonding fractions. It is alsoshown that the theory obeys the wall contact rule by accurately predicting bulk pressures from thewall contact density

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