We developed a digital oil model (a full molecular model of crude oil) for a crude oil sample, of which the field actually confronts asphaltene problems, on the basis of analytical experiments and quantitative molecular representation (QMR) method. After constructing the digital oil model, we calculated association energies of asphaltenes in various solvents by potential of mean force (PMF) using molecular dynamics simulations, which are, in turn, used for selecting better asphaltene solvents. Finally, we show that "digital oil" conception will exhibit its importance in the petroleum industry, including coal, tar, and shale gas systems, which are quite difficult to approach by experimental method.