Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework

Peter T. Cummings; Clare McCabe; Christopher R. Iacovella; Akos Ledeczi; Eric Jankowski; Arthi Jayaraman; Jeremy C. Palmer; Edward J. Maginn; Sharon C. Glotzer; Joshua A. Anderson; J. Ilja Siepmann; Jeffrey Potoff; Ray A. Matsumoto; Justin B. Gilmer; Ryan S. DeFever; Ramanish Singh; Brad Crawford

doi:10.1002/aic.17206

Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework

Peter T. Cummings
, Clare McCabe
, Christopher R. Iacovella
, Akos Ledeczi
, Eric Jankowski
, Arthi Jayaraman
, Jeremy C. Palmer
, Edward J. Maginn
, Sharon C. Glotzer
, Joshua A. Anderson
, J. Ilja Siepmann
, Jeffrey Potoff
, Ray A. Matsumoto
, Justin B. Gilmer
, Ryan S. DeFever
, Ramanish Singh
, Brad Crawford

Research output: Contribution to journal › Article › peer-review

Original language	English (US)
Article number	e17206
Journal	AIChE Journal
Volume	67
Issue number	3
DOIs	https://doi.org/10.1002/aic.17206
State	Published - Mar 2021

Bibliographical note

Funding Information:
The preparation of this Perspective article has been supported by a National Science Foundation grants OAC‐1835874 to Vanderbilt University, OAC‐1835612 to the University of Michigan, OAC‐1835630 to the University of Notre Dame, OAC‐1835067 to the University of Minnesota, OAC‐1835613 to the University of Delaware, OAC‐1835593 to Boise State University, OAC‐1835713 to Wayne State University, and OAC‐1835560 to the University of Houston.

Keywords

adsorption/gas
computer simulations (MC and MD)
simulation, molecular
thermodynamics/statistical

Publisher link

10.1002/aic.17206

Find It

Find It at U of M Libraries

Cite this

Cummings, P. T., McCabe, C., Iacovella, C. R., Ledeczi, A., Jankowski, E., Jayaraman, A., Palmer, J. C., Maginn, E. J., Glotzer, S. C., Anderson, J. A., Ilja Siepmann, J., Potoff, J., Matsumoto, R. A., Gilmer, J. B., DeFever, R. S., Singh, R., & Crawford, B. (2021). Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework. AIChE Journal, 67(3), Article e17206. https://doi.org/10.1002/aic.17206

Cummings, PT, McCabe, C, Iacovella, CR, Ledeczi, A, Jankowski, E, Jayaraman, A, Palmer, JC, Maginn, EJ, Glotzer, SC, Anderson, JA, Ilja Siepmann, J, Potoff, J, Matsumoto, RA, Gilmer, JB, DeFever, RS, Singh, R & Crawford, B 2021, 'Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework', AIChE Journal, vol. 67, no. 3, e17206. https://doi.org/10.1002/aic.17206

@article{51ad084e894a46e7ae8f2147d239a9bc,

title = "Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework",

keywords = "adsorption/gas, computer simulations (MC and MD), simulation, molecular, thermodynamics/statistical",

author = "Cummings, \{Peter T.\} and Clare McCabe and Iacovella, \{Christopher R.\} and Akos Ledeczi and Eric Jankowski and Arthi Jayaraman and Palmer, \{Jeremy C.\} and Maginn, \{Edward J.\} and Glotzer, \{Sharon C.\} and Anderson, \{Joshua A.\} and \{Ilja Siepmann\}, J. and Jeffrey Potoff and Matsumoto, \{Ray A.\} and Gilmer, \{Justin B.\} and DeFever, \{Ryan S.\} and Ramanish Singh and Brad Crawford",

note = "Funding Information: The preparation of this Perspective article has been supported by a National Science Foundation grants OAC‐1835874 to Vanderbilt University, OAC‐1835612 to the University of Michigan, OAC‐1835630 to the University of Notre Dame, OAC‐1835067 to the University of Minnesota, OAC‐1835613 to the University of Delaware, OAC‐1835593 to Boise State University, OAC‐1835713 to Wayne State University, and OAC‐1835560 to the University of Houston. ",

year = "2021",

month = mar,

doi = "10.1002/aic.17206",

language = "English (US)",

volume = "67",

journal = "AIChE Journal",

issn = "0001-1541",

publisher = "American Institute of Chemical Engineers",

number = "3",

}

TY - JOUR

T1 - Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework

AU - Cummings, Peter T.

AU - McCabe, Clare

AU - Iacovella, Christopher R.

AU - Ledeczi, Akos

AU - Jankowski, Eric

AU - Jayaraman, Arthi

AU - Palmer, Jeremy C.

AU - Maginn, Edward J.

AU - Glotzer, Sharon C.

AU - Anderson, Joshua A.

AU - Ilja Siepmann, J.

AU - Potoff, Jeffrey

AU - Matsumoto, Ray A.

AU - Gilmer, Justin B.

AU - DeFever, Ryan S.

AU - Singh, Ramanish

AU - Crawford, Brad

N1 - Funding Information: The preparation of this Perspective article has been supported by a National Science Foundation grants OAC‐1835874 to Vanderbilt University, OAC‐1835612 to the University of Michigan, OAC‐1835630 to the University of Notre Dame, OAC‐1835067 to the University of Minnesota, OAC‐1835613 to the University of Delaware, OAC‐1835593 to Boise State University, OAC‐1835713 to Wayne State University, and OAC‐1835560 to the University of Houston.

PY - 2021/3

Y1 - 2021/3

KW - adsorption/gas

KW - computer simulations (MC and MD)

KW - simulation, molecular

KW - thermodynamics/statistical

UR - https://www.scopus.com/pages/publications/85100423810

UR - https://www.scopus.com/pages/publications/85100423810#tab=citedBy

U2 - 10.1002/aic.17206

DO - 10.1002/aic.17206

M3 - Article

AN - SCOPUS:85100423810

SN - 0001-1541

VL - 67

JO - AIChE Journal

JF - AIChE Journal

IS - 3

M1 - e17206

ER -

Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework

Bibliographical note

Keywords

Publisher link

Find It

Other files and links

Cite this