Writing Theory and Modeling Papers for Langmuir: The Good, the Bad, and the Ugly

Zuilhof, Han; Yu, Shu‐Hong; Sholl, David S.

doi:10.1021/acs.langmuir.7b04236

Cited by 3 publications

(2 citation statements)

References 11 publications

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“…Some subfields now make working versions of codes available to readers (44), but this approach is unlikely to work in fields that use commercial or proprietary codes. Specific suggestions for enhancing the reproducibility of computational research, as well as ideas for making computational research more relevant to a broad community, have been discussed elsewhere (45).…”

Section: Discussionmentioning

confidence: 99%

Does Chemical Engineering Research Have a Reproducibility Problem?

Han

Walton

Sholl

2019

Annu. Rev. Chem. Biomol. Eng.

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Concerns have been raised in multiple scientific fields in recent years about the reproducibility of published results. Systematic efforts to examine this issue have been undertaken in biomedicine and psychology, but less is known about this important issue in the materials-oriented research that underpins much of modern chemical engineering. Here, we relate a dramatic historical episode from our own institution to illustrate the implications of performing reproducible research and describe two case studies based on literature analysis to provide concrete information on the reproducibility of modern materials-oriented research. The two case studies deal with the properties of metal-organic frameworks (MOFs), a class of materials that have generated tens of thousands of papers. We do not claim that research on MOFs is less (or more) reproducible than other subfields; rather, we argue that the characteristics of this subfield are common to many areas of materials-oriented research. We conclude with specific recommendations for action by individual researchers, journal editors, publishers, and research communities.

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Section: Discussionmentioning

confidence: 99%

Does Chemical Engineering Research Have a Reproducibility Problem?

Han

Walton

Sholl

2019

Annu. Rev. Chem. Biomol. Eng.

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“…We note that there are other well-written perspective articles, like Frenkel’s “Simulations: the dark side”, which is a must-read for experienced and beginner simulators alike . Another short perspective article from a few editors of Langmuir guides the readers on the qualities of a good theory or simulation paper/study from the perspective of the Langmuir readership. These articles from Frenkel and the Langmuir editors focus broadly on simulations in general, yet many of the guidelines listed in these perspectives are definitely applicable and useful for polymer simulations.…”

Section: Introductionmentioning

confidence: 99%

Modeling and Simulations of Polymers: A Roadmap

2019

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Molecular modeling and simulations are invaluable tools for the polymer science and engineering community. These computational approaches enable predictions and provide explanations of experimentally observed macromolecular structure, dynamics, thermodynamics, and microscopic and macroscopic material properties. With recent advances in computing power, polymer simulations can synergistically inform, guide, and complement in vitro macromolecular materials design and discovery efforts. To ensure that this growing power of simulations is harnessed correctly, and meaningful results are achieved, care must be taken to ensure the validity and reproducibility of these simulations. With these considerations in mind, in this Perspective we discuss our philosophy for carefully developing or selecting appropriate models, performing, and analyzing polymer simulations. We highlight best practices, key challenges, and important advances in model development/selection, computational method choices, advanced sampling methods, and data analysis, with the goal of educating potential polymer simulators about ways to improve the validity, usefulness, and impact of their polymer computational research.

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