In order to explore the influence of different lengths of hydrophobic carbon chains on the diffusion characteristics of surfactants on the surface of anthracite, six linear alkyl benzene sulfonates with different hydrophobic carbon chain lengths were selected (mC, m = 8, 10, 12, 14, 16, 18; m represents the numbers of carbon atoms in the hydrophobic carbon chain), and molecular dynamics (MD) simulations were adopted. Models of surfactant-anthracite, surfactant-graphite layer, and water-surfactant-anthracite were constructed. After analyzing a series of properties such as adsorption energy, diffusion coefficient, radial distribution function (RDF), and hydrophobic tail order parameters, it was found that 12C had the highest adsorption strength on the surface of anthracite; the reason was that 12C had the highest degree of aggregation near the oxygen-containing functional groups on the surface of anthracite. Further studies had found that the hydrophobic tail chain of 12C had the strongest isotropy. The study fills the gap in the systematic study of the diffusion characteristics of linear alkylbenzene sulfonates (LAS) with different chain lengths on the surface of anthracite, enriches and develops the basic theory of coal wettability, and also provides technical ideas for the design of new surfactants and new dust suppression agents.