Open-Source Software in Computational Research: A Case Study

Table 1

Research topics and significant outcome.

Research topic	Significant outcome
Theory development	(1) Modeled segregation in gas-solids fluidized beds. Introduced the effect of particle rotation using an effective coefficient of restitution. Compared with experimental data to demonstrate the effect of particle rotation on bubble dynamics [31, 32].
	(2) Studied the statistical properties associated with time-dependent, spatial inhomogeneities that occur in fluidized suspensions. Gathered fluctuation statistics and used this information to construct closure relations for filtered two-fluid models [33–36].
	(3) Simulated flows at high particle volume fractions, where frictional stresses domina [14].
	(4) Implemented cohesive forces into the discrete-particle framework using a square-well potential [37].
	(5) Studied segregation/mixing of dense binary mixtures in fluidized beds.Investigated the various driving forces for segregation, especially driving forces that arise from a nonequipartition of granular energy [38].
Numerical techniques development	(1) Developed direct quadrature method of moments (DQMOM) to simulate particle aggregation and breakage in a fluidized-bed [39, 40].
	(2) Implemented the algorithm in situ adaptive tabulation (ISAT) to solve complex chemistry calculations in a fast and efficient manner. ISAT technique speeded up a silane pyrolysis reactor simulation by a factor of 48 [41, 42].
Model validation	(1) Modeled elutriation of char from a bubbling fluidized bed; simulated the simultaneous elutriation and gas-solids reactions of char particles in gasifiers. Compared elutriation data with simulation results [43].
	(2) Simulated bubbling fluidized beds (Geldart Group A/B and B particles) and compared predictions with electrical capacitance tomography data. Identified limitations in the model predictions and determined their cause (no cohesive force; no frictional stress above a void fraction of 0.5). Proposed and tested modifications for solving the model limitations identified [44, 45].
	(3) Modeled dense-phase fluidized beds containing fine catalyst powder (e.g., FCC stripper) [46–48].
Model application	(1) Developed and validated a model of a polyethylene pilot-scale fluidized bed at Univation. The validated model was used to locate hot spots in a reactor [49].
	(2) Simulated (a) high-Reynolds number volcanic eruptions and associated multiphase gravity currents, and (b) low-Reynolds number chaotic convection in magma chambers [50].
	(3) Modeled air-gravity conveyors (airslides) in which the flow of the granular material is enhanced by the air that is forced through the bottom of the conveying trough [51].
	(4) MFIX-family codes used as quality-assured numerical tools to explore multiphase dynamics (e.g., dust explosions) in the Yucca Mountain Project drift/repository, Nevada, the proposed site for the first permanent geologic repository for high-level radioactive waste in US [52–55].
	(5) Developed the model of a solar receiver. Characterized the flow dynamics of a curtain of free-falling ceramic particles, heated by concentrated solar energy within an open cavity solar receiver to temperatures in excess of 900^∘C [56].
	(6) Simulated heterogeneous catalyses in microchannel heat exchangers using a porous body approach [57].
Train graduate students	Several graduate theses, for example, [42, 58–61] .