Calculation of the force between surfaces coated with grafted molecules by molecular simulation.
We discuss the calculation of the force between surfaces coated with anchored molecules. This force is related to the pressure and can therefore be calculated by the usual means: either by summing over all surface-particle forces or from the virial. However, we argue that the grafting of the molecule must be included by means of a restraining potential-otherwise, nonphysical results can be obtained, such as the appearance of a net force even when the particles are spaced very far away. Bond-stretching potentials are also required if the virial is employed.
Duque
Daniel
D
Institut de Ciència de Materials de Barcelona, Consejo Superior de Investigaciones Científicas, Campus de la UAB, 08193 Bellaterra, Spain. dduque@icmab.es
Vega
Lourdes F
LF