Bead-bead interaction parameters in dissipative particle dynamics: relation to bead-size, solubility parameter, and surface tension.
Dissipative particle dynamics (DPD) is a mesoscale modeling method for simulating equilibrium and dynamical properties of polymers in solution. The basic idea has been around for several decades in the form of bead-spring models. A few years ago, Groot and Warren established an important link between DPD and the Flory-Huggins chi-parameter theory for polymer solutions. We revisit the Groot-Warren theory and investigate the DPD interaction parameters as a function of bead size. In particular, we show a consistent scheme of computing the interfacial tension in a segregated binary mixture. Results for three systems chosen for illustration are in excellent agreement with experimental results. This opens the door for determining DPD interactions using interfacial tension as a fitting parameter.
Accelrys Inc., San Diego, California 92121, USA. amaiti@accelrys.com
Amitesh
A
Maiti
Simon
S
McGrother