loading page

Open-Source Molecular Modeling Software in Chemical Engineering Focusing on the Molecular Simulation Design Framework
  • +14
  • Peter Cummings,
  • Clare McCabe,
  • Christopher Iacovella,
  • Akos Ledeczi,
  • Eric Jankowski,
  • Arthi Jayaraman,
  • Jeremy Palmer,
  • Edward Maginn,
  • Sharon Glotzer,
  • Joshua Anderson,
  • Ilja Siepmann,
  • Jeffrey Potoff,
  • Raymond Matsumoto,
  • Justin Gilmer,
  • Ryan DeFever,
  • Ramanish Singh,
  • Brad Crawford
Peter Cummings
Vanderbilt University
Author Profile
Clare McCabe
Vanderbilt University
Author Profile
Christopher Iacovella
Vanderbilt University
Author Profile
Akos Ledeczi
Vanderbilt University
Author Profile
Eric Jankowski
Boise State University
Author Profile
Arthi Jayaraman
University of Delaware
Author Profile
Jeremy Palmer
University of Houston
Author Profile
Edward Maginn
University of Notre Dame
Author Profile
Sharon Glotzer
University of Michigan
Author Profile
Joshua Anderson
University of Michigan
Author Profile
Ilja Siepmann
University of Minnesota
Author Profile
Jeffrey Potoff
Wayne State University
Author Profile
Raymond Matsumoto
Vanderbilt University
Author Profile
Justin Gilmer
Vanderbilt University
Author Profile
Ryan DeFever
University of Notre Dame
Author Profile
Ramanish Singh
University of Minnesota
Author Profile
Brad Crawford
Wayne State University
Author Profile

Abstract

Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to freely share simulation codes and other key software components required to perform a molecular simulation under open-source licenses and distribution on public repositories such as GitHub. Here we provide an overview of open-source molecular modeling software in Chemical Engineering, with focus on the Molecular Simulation Design Framework (MoSDeF). MoSDeF is an open-source Python software stack that enables facile use of multiple open-source molecular simulation engines, while at the same time ensuring maximum reproducibility.

Peer review status:ACCEPTED

27 Nov 2020Submitted to AIChE Journal
30 Nov 2020Assigned to Editor
30 Nov 2020Submission Checks Completed
19 Jan 2021Editorial Decision: Revise Minor
19 Jan 20211st Revision Received
19 Jan 2021Submission Checks Completed
19 Jan 2021Assigned to Editor
19 Jan 2021Editorial Decision: Accept