Contact angle of soil minerals: A molecular dynamics study

In this paper, molecular dynamics was employed to study the wetting behavior of soil minerals. The basic concepts and methodologies of molecular dynamics were briefly summarized. A specific modeling and simulation procedure was presented to study the contact angles of solids using molecular dynamics. This procedure was employed to simulate the contact angles of three minerals, which are common in sand and silt fractions, i.e. α-quartz, orthoclase and muscovite. The simulated contact angle was 29° for α-quartz; 36° for orthoclase; and 116° for muscovite, which shows good agreement with the reported experimental or numerical results and thus substantiates the feasibility and accuracy of the proposed method. The simulation results also reveal that the contact angles of these minerals are considerably larger than zero and quite different from each other