Research with computational models and simulations has become integral to many science and engineering fields; computation now rivals experimentation as a mode of scientific research. Despite the rapid growth of literature on computational modeling, little has been done to examine the standards of practice for the responsible conduct of research (RCR) with computational models and simulations. Most previous works on RCR have focused on good practices in laboratory experiments, while most of the literature on the ethics of modeling has concentrated on operations research or decision-support models. This work aims to identify the responsibilities of researchers who develop and/or use computational models and simulations and provide instructional materials to teach the responsibilities specific to research with computational models and simulations.Nineteen experts were interviewed to collect examples of ethical issues from their experiences in conducting research with computational models. Informed by their stories and recommendations for guidelines for computational research, responsibilities were identified for both the developers and users of computational models in research. The RCR issues are organized across the life-span of a model, including the formulation of mathematical models, the implementation of algorithms, the disclosure of assumptions and methods, the proper use of models, verification and validation, the presentation of results, and the maintenance of models.To illustrate the responsibilities of computational model developers and users, ten case stories were constructed. Additionally, the Discrete Element Method (DEM) was explored with the goal of uncovering possible ethical issues that can occur during the development and use of DEM models. Five benchmark problems and a checklist of recommended assessments were developed to aid DEM model users in checking for undesired behaviors.
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