Molecular dynamics
(MD) simulations are a powerful tool for detailed
studies of altered properties of liquids in confinement, in particular,
of changed structures and dynamics. They allow, on one hand, for perfect
control and systematic variation of the geometries and interactions
inherent in confinement situations and, on the other hand, for type-selective
and position-resolved analyses of a huge variety of structural and
dynamical parameters. Here, we review MD simulation studies on various
types of liquids and confinements. The main focus is confined aqueous
systems, but also ionic liquids and polymer and silica melts are discussed.
Results for confinements featuring different interactions, sizes,
shapes, and rigidity will be presented. Special attention will be
given to situations in which the confined liquid and the confining
matrix consist of the same type of particles and, hence, disparate
liquid–matrix interactions are absent. Findings for the magnitude
and the range of wall effects on molecular positions and orientations
and on molecular dynamics, including vibrational motion and structural
relaxation, are reviewed. Moreover, their dependence on the parameters
of the confinement and their relevance to theoretical approaches to
the glass transition are addressed.