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.
