ABSTRACT
In this chapter, we discuss computational modeling of systems containing solid-liquid interfaces. We take a fairly practical approach: First, we provide a brief discussion about interfaces followed by a discussion about electrostatic interactions and the methods used to compute them. Interfaces pose a particular problem in computer simulations of interfacial systems, and hence we find a discussion dedicated to this topic justified. Then, in the following section, we discuss different modeling techniques at different length scales. The last sections are very practical: We provide detailed instructions as how to build solid surfaces and two case studies using biomineralization to illustrate the aspects described in the chapter. The final section uses the new technique of well-tempered metadynamics for the computation of free energy in a system of a peptide interacting with a mineral surface.
