Dissipative Particle Dynamics Using Conductor-Like Screening Model for Real Solvents-Based Interaction Parameters for Classical Simulations of Dibenzothiophene Adsorption on Molybdenum Disulfide Nanoparticles.

The previous step before the catalytic activity of MoS nanoparticles for the hydrodesulfurization of dibenzothiophene (DBT), i.e., the DBT adsorption, is studied through dissipative-particle-dynamics (DPD) simulations.