SUMMARYMulti-scale investigations aided by the discrete element method (DEM) play a vital role for current state-ofthe-art research on the elementary behaviour of granular materials. Similar to laboratory tests, there are three important aspects to be considered carefully, which are the proper stress/strain definition and measurement, the application of target loading paths and the designed experiment setup, to be addressed in the present paper. Considering the volume sensitive characteristics of granular materials, in the proposed technique, the deformation of the tested specimen is controlled and measured by deformation gradient tensor involving both the undeformed configuration and the current configuration. Definitions of Biot strain and Cauchy stress are adopted. The expressions of them in terms of contact forces and particle displacements, respectively, are derived. The boundary of the tested specimen consists of rigid massless planar units. It is suggested that the representative element uses a convex polyhedral (polygonal) shape to minimize possible boundary arching effects. General loading paths are described by directly specifying the changes in the stress/strain invariants or directions. Loading can be applied in the strain-controlled mode by specifying the translations and rotations of the boundary units, or in the stress-controlled mode by using a servo-control mechanism, or in the combination of the two methods to realize mixed boundary conditions. Taking the simulation results as the natural consequences originated from a complex system, virtual experiments provide particle-scale information database to conduct multi-scale investigations for better understanding in granular material behaviours and possible development of the constitutive theories provided the qualitative similarity between the simulation results from virtual experiments and observations on real material behaviour.