Date of Graduation


Document Type


Degree Type



Statler College of Engineering and Mineral Resources


Mechanical and Aerospace Engineering

Committee Chair

Cosmin E Dumitrescu

Committee Co-Chair

Vyacheslav Akkerman

Committee Member

Hailin Li


Internal combustion (IC) engines are the main power source for on-road and off-road vehicles. Natural gas (NG) is a cleaner alternative for conventional petroleum-based fuels. A solution to avoid some of the issues associated with a gaseous fuel is to convert the methane in NG to a liquid fuel such as methanol. This thesis is part of a larger experimental and simulation effort at West Virginia University dedicated to the development of a direct methane-to-methanol conversion technology based on an innovative homogeneous catalysis and a novel reactor design. The goal was to support the experimental effort by using the simulation to design the strategies for heat addition and rejection in the reactor that would optimize the methane-to-methanol conversion rate while protecting the catalyst. The simulation was created in ANSYSRTM Academic Research Mechanical, Release 17.2, Fluent, using several assumptions regarding the working fluids properties or heat transfer. The study found that while the simulation can predict the phase change inside the reactor, it did not conserve reactor mass. This suggests that the default volume of fluid approach was not capable of heat and mass transfer through the phase interface. A user-defined function (UDF) is probably needed to solve this issue. The results also show that an optimum heater design would use both sides and bottom heaters, which would result in a more uniform heat input. Specifically, it was suggested to use three different heating units placed around the lateral walls of the reactor, with individual heat controls. This way, the heat flux to the reactor and interior reactor temperature can be properly controlled. An additional cooling coil can be incorporated to remove the heat produced during the synthesis process.