Asphalt mix design includes the determination of a gradation, asphalt content, other volumetric properties, the evaluation of mechanical properties and moisture damage potentials. In this study, a computational method is developed to aid mix design. Discrete element method (DEM) was used to simulate the formation of skeleton and voids structures of asphalt concrete of different gradations of aggregates. The optimum gradation could be determined by manipulating the particle locations and orientations and placing smaller particles in the voids among larger particles. This method aims at an optimum gradation, which has been achieved through experimental methods. However, this method takes the mechanical properties or performance of the mixture into consideration, such as inter-aggregate contacts and local stability. A simple visco-elastic model was applied to model the contacts between asphalt binder and aggregates. The surface texture of an aggregate particle can be taken into consideration in the inter-particle contact model. The void content before compactions was used to judge the relative merits of a gradation. Once a gradation is selected, the Voids in Mineral Aggregate (VMA) can be determined. For a certain air void content, the mastics volume or the binder volume or the asphalt content can be determined via a digital compression test. The surface area of all the aggregates and the film thickness can be then calculated. The asphalt content can also be determined using an alternative approach that is based on modeling the inter-particle contact with an asphalt binder layer. In this study, considering the necessity of preservation of the compaction temperature, the effect of various temperatures on Hot Mix Asphalt (HMA) samples properties has been evaluated. As well, to evaluate the effect of this parameter on different grading, two different grading have been used and samples were compacted at various temperatures. Air voids also influence pore water pressure and shrinkage of asphalt binder and mixture significantly. The shrinkage is measured on a digital model that represents beams in a steel mold and is defined as the linear autogenous deformation at horizontal direction. / Ph. D.