A system-level computational model of a recently patented and prototyped novel steam engine technology was developed from first principles for the express purpose of performing design optimization studies for the engine's inventors. The developed system model consists of numerous submodels including a flow model of the intake process, a dynamic model of the intake valve response, a pressure model of the engine cylinder, a kinematic model of the engine piston, and an output model that determines engine performance parameters. A crank-angle discretization strategy was employed to capture the performance of engine throughout a full cycle of operation, thus requiring all engine design submodels to be evaluated at each crank angle of interest. To produce a system model with sufficient computational speed to be useful within optimization algorithms, which must exercise the system level model repeatedly, various simplifying assumptions and modeling approximations were utilized. The model was tested by performing a series of multi-objective design optimization case studies using the geometry and operating conditions of the prototype engine as a baseline. The results produced were determined to properly capture the fundamental behavior of the engine as observed in the operation of the prototype and demonstrated that the design of engine technology could be improved over the baseline using the developed computational model. Furthermore, the results of this study demonstrate the applicability of using a multi-objective optimization-driven approach to conduct conceptual design efforts for various engine system technologies.