(189am) Coarse-Grained Model for Simulating the Boiling Point of Asphaltenes

The reason behind computational chemistry is to use simulations to calculate the physical properties of substances in order to refine experimentation. For instance, a common problem in oil fields are Asphaltenes, a large hydrocarbon that has a tendency to clog the pipes and flowlines in oil wells. Determination of physical properties, such as the vapor-liquid equilibrium, would aid in also determining the necessary conditions for the aggregation of these compounds. An effective method using Wang-Landau approach combined with hybrid Monte Carlo simulations to calculate the boiling point and heat of enthalpy in the isothermal-isobaric ensemble. The method, HMC-WL simulation, was performed on a coarse-grained model of a simple asphaltene structure made of two pyrene groups linked by an alkyl chain of lengths from a chain of four methylene groups up to 16. Through the simulation a quasi-linear relationship was determined between the boiling point and the length of the chain.