Molecular Dynamic Simulations: Estimating Engineering & Thermodynamic Properties of Asphaltene & Resin

Nathaniel Bryce Blevins, Zahid Hossain

College of Agriculture, Engineering & Technology, Civil & Mechanical Engineering Department, Arkansas State University (ASTATE – Jonesboro), State University, AR, 72467, Jonesboro, AR, 72404.

Integration of ideal algorithms, Programs & Modules, along with the most appropriate MD and/or MC Simulation software can be used to yield a massive array of engineering properties; doing so in return allows: (1) a discussion of process capability to be made in order to figure out the best integrated system, (2) comparisons of the various integrated systems’ engineering properties, results, to be statistically analyzed, (3) kinetic and potential energies, velocities, center-of-mass velocity, density, viscosity, diffusion, temperature dependent analyses and time dependent analyses to be calculated, (4) for the development of the most ideal procedure and integration system for MD/MC simulations and calculations to be done, the focal points being particular engineering properties the user/interface needs/can present.

The poster illustrates: (a) the literature of MedeA® and (b) past MD studies integrated systems and their corresponding results; both (a) and (b) were used to narrow down the universities’ choice on the software and programs that led us to choose LAMMPS. We are seeking to determine the “most-ideal” scenario of estimating and predicting the engineering & thermodynamic properties of the colloidal molecules: Asphaltene & Resin. Strict usage of MedeA®, Materials Design, Inc. products will be used as opposed to other commercial products.

It would be a tremendous help to all fields of science at Arkansas State University, Jonesboro, if a singular MD & MC Simulation work station were to be developed/donated for molecular studies in a way to popularize MD for use in graduate research studies. This will be the first MD Simulation station present at a university in North-East Arkansas.