As part of an ongoing integrated research project (IRP), detailed investigations of the flow characteristics of an 84-pin hexagonal rod bundle representing a potential modular gas-cooled fast reactor design have been performed. The rod bundle features a pitch-to-diameter ratio of 1.5 and a large central guide tube, along with simple spacer grids and an outer enclosure. The primary focus of the current work is modeling and simulation of this geometry using multiple computational techniques. These include high-fidelity large eddy simulation (LES) and advanced Reynolds-averaged Navier-Stokes (RANS) approaches. The flow predictions are validated at a Reynolds number of 12 000 using matched index of refraction particle image velocimetry experimental data that were also generated by Texas A&M University as part of the IRP. The comparison data include velocity magnitude and turbulent kinetic energy (TKE) at different lateral locations and at multiple distances downstream of the spacer grid. Many characteristics of the experimental flow are replicated in the LES and RANS runs, and a general agreement between simulation and experiment is shown. Except for the immediate vicinity of the grid, LES is able to capture the velocity magnitude within a 10% error and the TKE to within the experimental uncertainty. The LES shows notably better agreement with the experimental data than RANS, particularly regarding the TKE decay behavior downstream of the grid. Both methods show significant departures from the experiment in their predictions close to the central guide tube. The experimental and high-fidelity data will be used to inform closures for novel multiscale methodologies. The long-term goal of the work is to use the high-fidelity data to yield improved multiscale thermal analysis techniques for solving fuel performance problems of direct relevance to industry.