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Several nations in the Caribbean sub-region have abundant resources of heavy oils which contain asphaltenes. These oils can be mined and monetized for national development, however successful processing of this resource is impeded by the unpredictable behavior of the asphaltenes such as precipitation, which can lead to pipe blockage during transport, and fouling of process equipment, thus adding to costs. In this study we use molecular dynamic techniques to simulate asphaltene-asphaltene and asphaltene-solvent interactions and investigate how these might be affected by temperature. The motion of the molecules is determined by the application of Newton’s laws in potential field described by the Optimized Potential for Liquid Simulation All Atoms (OPLS_AA). The Particle-mesh Ewald (PME) algorithm is used to calculate electrostatic interactions. The periodic boundary condition (PBC) and the Maxwell-Boltzmann distribution of the initial velocities are adopted. We use the Nose–Hoover thermostat and the Parrinello–Rahman barostat to control temperature and pressure in constant volume, constant temperature (NVT) simulations. The results of atomistic MD simulations can be presented by videographics and U-Tube, and also by Cartesian graphical relationships between cluster size and time. The effect of temperature on the clustering process is demonstrated within the constraints of the simulations: 24 ns, 50 asphaltene molecules in 14%wt/wt composition. Keywords—Molecular dynamics, asphaltenes, GROMACS, heavy oils

Molecular Dynamic Investigations of the Behavior of Trinidad and Tobago Asphaltenes in Process fluids Validation of the GROMACS software