Publications 2020 - Present | The Siepmann Group

Publications 2020 - Present

[247] Nonane and Hexanol Adsorption in the Lamellar Phase of a Nonionic Surfactant: Molecular Simulations and Comparison to Ideal Adsorbed Solution Theory

M.S. Minkara, T.R. Josephson, C.L. Venteicher, B.R. Greenvall, R.K. Lindsey, P.H. Koenig, and J.I. Siepmann

J. Phys. Chem. B 126, 3940–3949 (2022)

[246] Ethanol and Water Adsorption in Conventional and Hierarchical All-Silica MFI Zeolites

S. Pahari, M. Dorneles de Mello, M.S. Shah, T.R. Josephson, L. Ren, H.G.T. Nguyen, R.D. Van Zee, M. Tsapatsis, and J.I. Siepmann

ACS Phys. Chem Au 2, 79–88 (2022)

[245] Simultaneous measurement of the density and viscosity for n-decane + CO2 binary mixtures at temperature between (303.15 to 373.15) K and pressures up to 80 MPa

DOI: 10.1016/j.molliq.2021.116646

T. Yang, Y. Sun, X.Y. Meng, J. Wu, and J.I. Siepmann

J. Mol. Liq. 338, 116646 (2021)

[244] Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning

DOI: 10.1126/sciadv.abg3983

Y.Z.S. Sun, R.F. DeJaco, Z. Li, D. Tang, S. Glante, D.S. Sholl, C.M. Colina, R.Q. Snurr, M. Thommes, M. Hartmann, and J.I. Siepmann

Sci. Adv. 7, eabg3983 (2021)

[243] Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures

DOI: 10.1126/sciadv.abg3983

Z. Li, B.J. Bucior, H. Chen, M. Haranczyk, J.I. Siepmann, and R.Q. Snurr

J. Chem. Phys. 155, 014701 (2021)

[242] Development of a PointNet for Detecting Morphologies of Self-Assembled Block Oligomers in Atomistic Simulations

DOI: 10.1021/acs.jpcb.1c02389

Z.Y. Shen, X.Z.S. Sun, T.P. Lodge, and J.I. Siepmann

J. Phys. Chem. B 2021, 125, 20, 5275–5284 (2021)

[241] First-principles grand-canonical simulations of water adsorption in proton-exchanged zeolites

DOI: 10.1021/acs.jpcc.0c10104

P. Bai, M. Neurock, and J.I Siepmann

J. Phys. Chem. C 2021, 125, 11, 6090–6098

[240] Simulating vapor–liquid equilibria of PH3, AsH3, and SbH3 from first principles

DOI: 10.1021/acs.jpcc.0c11495

J.L. Chen and J.I. Siepmann

J. Phys. Chem. C 2021, 125, 9, 5380–5385 (2021)

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

DOI: 10.1002/aic.17206

P.T. Cummings, C. McCabe, C.R. Iacovella, A. Ledeczi, E. Jankowski, A. Jayaraman, J.C. Palmer, E.J. Maginn, S.C. Glotzer, J.A. Anderson, J.I. Siepmann, J.J. Potoff, R.A. Matsumoto, J.B. Gilmer, R.S. DeFever, R. Singh, and B. Crawford

AIChE J. 67, e17206 (2021)

[238] Effects of electrolytes on thermodynamics and structure of oligo(ethylene oxide)/salt solutions and liquid–liquid equilibria of a squalane/tetraethylene glycol dimethyl ether blend

DOI: 10.1021/acs.macromol.0c02270

Z.Y. Shen, Q. Chen, S. Xie, T.P. Lodge, and J.I. Siepmann

Macromolecules 54, 1120–1136 (2021)

[237] Phase equilibria of difluoromethane (R32), 1,1,1,2-tetrafluoroethane (R134a), and trans-1,3,3,3-tetrafluoro-1-propene (R1234ze(E)) probed by experimental measurements and Monte Carlo simulations

DOI: 10.1021/acs.iecr.0c05442

T. Yang, J.I. Siepmann, and J. Wu

Ind. Eng. Chem. Res. 60, 739–752 (2021)

[236] Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations

DOI: 10.1016/j.jocs.2020.101267

T.R. Josephson, P.J. Dauenhauer, M. Tsapatsis, and J.I. Siepmann

J. Comput. Sci. 48, 101267 (2021)

[235] Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulations

DOI: 10.1016/j.fluid.2020.112785

A. Rahbari, T.R. Josephson, Y.Z.S. Sun, O.A. Moultos, D. Dubbeldam, J.I. Siepmann, and T.J.H. Vlugt

Fluid Phase Equil. 523, 112785/8 pages (2020)

[234] Modeling and simulation of gas separations with spiral-wound membranes

DOI: 10.1002/aic.16274

R.F. DeJaco, K. Loprete, K. Pennisi, S. Majumdar, J.I. Siepmann, P. Daoutidis, H. Murnen, and M. Tsapatsis

AIChE J. 66, e16274 (2020)

[233] From order to disorder: Computational design of triblock amphiphiles with 1 nm domains

DOI: 10.1021/jacs.0c01829

Z.Y. Shen, J.L. Chen, V. Vernadskaia, S.P. Ertem, M.K. Mahanthappa, M.A. Hillmyer, T.M. Reineke, T.P. Lodge, and J.I. Siepmann

J. Am. Chem. Soc. 142, 9352–9362 (2020)

[232] Temperature effects on the spatial distribution of electrolyte mixtures at the aqueous liquid-vapor interface

DOI: 10.1039/C9CP06729A

B.L. Eggimann and J.I. Siepmann

Phys. Chem. Chem. Phys. 22, 10792–10801 (2020)

[231] One-dimensional-intergrowths in two-dimensional zeolite nanosheets and their effect on ultra-selective transport

DOI: 10.1038/s41563-019-0581-3

P. Kumar, D.W. Kim, N. Rangnekar, H. Xu, E.O. Fetisov, S. Ghosh, H. Zhang, Q. Xiao, M. Shete, J.I. Siepmann, T. Dumitrica, B. McCool, M. Tsapatsis, and K.A. Mkhoyan

Nat. Mats. 19, 443–449 (2020)

[230] Vapor and liquid phase adsorption of alcohol and water in silicalite-1 synthesized in fluoride media

DOI: 10.1002/aic.16868

R.F. DeJaco, M. Dorneles De Mello, H.G.T. Nguyen, M.Y. Jeon, R.D. van Zee, M. Tsapatsis, and J.I. Siepmann

AIChE J. 66, e16868 (2020)

[229] Assessing the quality of molecular simulations for vapor–liquid equilibria: An analysis of the TraPPE database

DOI: 10.1021/acs.jced.9b00756

B.L. Eggimann, Y.Z.S. Sun, R.F. DeJaco, R. Singh, M. Ahsan, T.R. Josephson, and J.I. Siepmann

J. Chem. Eng. Data 65, 1330–1344 (2020)

[R28] Effect of non-condensable gas on the thermophysical properties of bubbly water and on bubble collapse dynamics probed by molecular simulations

J.I. Siepmann, J.L. Chen, B. Liang, and K. Mahesh

Proceedings of the 33rd Symposium on Naval Hydrodynamics, Paper 27 (2020)