Publications

2019     2018     2017     2016     2015     2014     2013     2012     2011     2010     2000-2009     1990-1999

2019

[228] Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Y.G. Chung, E. Haldoupis, B.J. Bucior, M. Haranczyk, S. Lee, H. Zhang, K.D. Vogiatzis, M. Milisavljevic, S. Ling, J.S. Camp, B. Slater, J.I. Siepmann, D.S. Sholl, and R.Q. Snurr

J. Chem. Eng. Data 64, 5985–5998 (2019)

DOI: 10.1021/acs.jced.9b00835
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

[227] Partial molar properties from molecular simulation using multiple linear regression

T.R. Josephson, R. Singh, M.S. Minkara, and J.I. Siepmann

Mol. Phys. 117, 3589–3602 (2019)

DOI: 10.1080/00268976.2019.1648898
Partial molar properties from molecular simulation using multiple linear regression

[226] Computational screening of metal–organic frameworks for biogas purification

H. Demir, C.J. Cramer, and J.I. Siepmann

Mol. Syst. Des. Eng. 4, 1125–1135 (2019)

DOI: 10.1039/C9ME00095J
Computational screening of metal–organic frameworks for biogas purification

[225] Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

B.J. Bucior, A.S. Rosen, M. Haranczyk, Z.P. Yao, M.E. Ziebel, O.K. Farha, J.T. Hupp, J. I. Siepmann, A. Aspuru-Guzik, and R.Q. Snurr

Cryst. Growth Des. 19, 6682–6697 (2019)

DOI: 10.1021/acs.cgd.9b01050
Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

[224] Molecular Simulations Probing the Thermophysical Properties of Homogeneously Stretched and Bubbly Water Systems

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

J. Chem. Eng. Data 64, 3755–3771 (2019)

DOI: 10.1021/acs.jced.9b00284
Molecular Simulations Probing the Thermophysical Properties of Homogeneously Stretched and Bubbly Water Systems

[223] Synthesis, Simulation, and Self-Assembly of a Model Amphiphile To Push the Limits of Block Polymer Nanopatterning

L. Barreda, Z.-Y. Shen, Q.P. Chen, T.P. Lodge, J.I. Siepmann, and M.A. Hillmyer

Nano Lett. 19, 4458–4462 (2019)

DOI: 10.1021/acs.nanolett.9b01248
Synthesis, Simulation, and Self-Assembly of a Model Amphiphile To Push the Limits of Block Polymer Nanopatterning

[222] Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation

H. Demir, S.J. Stoneburner, W.S. Jeong, D. Ray, X. Zhang, O.K. Farha, C.J. Cramer, J.I. Siepmann, and L. Gagliardi

J. Phys. Chem. C 123, 12935–12946 (2019)

DOI: 10.1021/acs.jpcc.9b02848
Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation

[221] Deep neural network learning of complex binary sorption equilibria from molecular simulation data

Y.Z.S. Sun, R.F. DeJaco, and J.I. Siepmann

Chem. Sci. 10, 4377–4388 (2019)

DOI: 10.1039/C8SC05340E
Deep neural network learning of complex binary sorption equilibria from molecular simulation data

[220] A New Equation of State for Homo-polymers in Dissipative Particle Dynamics

M.S. Minkara, R.H. Hembree, S.N. Jamadagni, A.F. Ghobadi, D.M. Eike, and J.I. Siepmann

J. Chem. Phys. 150, 124104/13 pages (2019)

DOI: 10.1063/1.5058280
A New Equation of State for Homo-polymers in Dissipative Particle Dynamics

[219] Column selection for comprehensive two-dimensional liquid chromatography using the hydrophobic subtraction model

R.K. Lindsey, B.L. Eggimann, D.R. Stoll, P.W. Carr, M.R. Schure, and J.I. Siepmann

J. Chromtogr. A 1589, 47–55 (2019)

DOI: 10.1016/j.chroma.2018.09.018
Column selection for comprehensive two-dimensional liquid chromatography using the hydrophobic subtraction model

[218] Renewable bio-lubricants with tailored molecular architecture

S. Liu, T.R. Josephson, A. Athaley, Q.P. Chen, A. Norton, M. Ierapetritou, J.I. Siepmann, B. Saha, and D.G. Vlachos

Sci. Adv. 5, eaav5487 (2019)

DOI: 10.1126/sciadv.aav5487
Renewable lubricants with tailored molecular architecture

2018

[217] Monte Carlo Simulations of Fluid Phase Equilibria and Interfacial Properties for Water/Alkane Mixtures: An Assessment of Nonpolarizable Water Models and of Departures from the Lorentz–Berthelot Combining Rules

 

B. Xue, D.B. Harwood, J.L. Chen, and J.I. Siepmann

J. Chem. Eng. Data 63, 4256–4268 (2018)

DOI: 10.1021/acs.jced.8b00757
Monte Carlo Simulations of Fluid Phase Equilibria and Interfacial Properties for Water/Alkane Mixtures: An Assessment of Nonpolarizable Water Models and of Departures from the Lorentz–Berthelot Combining Rules

[216] Using molecular simulations to probe pore structures and polymer partitioning in size exclusion chromatography

Q.P. Chen, M.R. Schure, and J.I. Siepmann

J. Chromtogr. A 1573, 78–86 (2018)

DOI: 10.1016/j.chroma.2018.08.049
Using molecular simulations to probe pore structures and polymer partitioning in size exclusion chromatography

[215] First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

E.O. Fetisov, M.S. Shah, J.R. Long, M. Tsapatsis, and J.I. Siepmann

Chem. Comm. 54, 10816–10819 (2018)

DOI: 10.1039/C8CC06178E
First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

[214] A Monte Carlo simulation study of the interfacial tension for water/oil mixtures at elevated temperatures and pressures: Water/n-dodecane, water/toluene, and water/(n-dodecane + toluene)

J.L. Chen, B. Xue, D.B. Harwood, Q.P. Chen, C.J. Peters, J.I. Siepmann

Fluid Phase Equil. 476, 16–24 (2018)

DOI: 10.1016/j.fluid.2017.06.015
A Monte Carlo simulation study of the interfacial tension for water/oil mixtures at elevated temperatures and pressures

[213] Cooperative catalysis by surface Lewis acid/silanol for selective fructose etherification on Sn-SPP zeolite

T.R. Josephson, R.F. DeJaco, S. Pahari, L. Ren, Q. Guo, M. Tsapatsis, J.I. Siepmann, D.G. Vlachos, and S. Caratzoulas

ACS Catal. 8, 9056–9065 (2018)

DOI: 10.1021/acscatal.8b01615
Abstract Image

[212] Monte Carlo simulations probing the liquid/vapour interface of water/hexane mixtures:adsorption thermodynamics, hydrophobic effect, and structural analysis

M.S. Minkara, T. Josephson, J.L. Chen, C.L. Vennteicher, C.J. Peters, and J.I. Siepmann

Mol. Phys. 116, 3283–3291 (2018).

DOI: 10.1080/00268976.2018.1471233
Monte Carlo simulations probing the liquid/vapour interface of water/hexane mixtures: adsorption thermodynamics, hydrophobic effect, and structural analysis

[211] C2 adsorption in zeolites: in silico screening and sensitivity to molecular models

M.S. Shah, E.O. Fetisov, M. Tsapatsis, and J.I. Siepmann

Mol. Syst. Des. Eng. 3, 619–626 (2018)

DOI: 10.1039/C8ME00004B
Abstract Image

[210] Probing additive loading in the lamellar phase of a nonionic surfactant: Gibbs ensemble simulations using the SDK force field

M.S. Minkara, R.K. Lindsey, R.H. Hembree, C.L. Vennteicher, S.N. Jamadagni, D.M. Eike, A.F. Ghobadi, P.H. Koenig, and J.I. Siepmann

Langmuir 34, 8245–8254 (2018)

DOI: 10.1021/acs.langmuir.8b00687
Abstract Image

[209] Mercury Capture from Petroleum Using Deep Eutectic Solvents

S.E.E. Warrag, E.O. Fetisov, D.J.G.P. van Osch, D.B. Harwood, M.C. Kroon, J.I. Siepmann, and C.J. Peters

Ind. Eng. Chem. Res. 57, 9222–9230 (2018)

DOI: 10.1021/acs.iecr.8b00967
Mercury Capture from Petroleum Using Deep Eutectic Solvents

[208] Understanding the unique sorption of alkane-α, ω-diols in silicalite-1

R.F. DeJaco, B. Elyassi, M. Dorneles De Mello, N. Mittal, M. Tsapatsis, and J.I. Siepmann

J. Chem. Phys. 149, art. no. 072331/17 pages (2018)

DOI: 10.1063/1.5026937

[207] Understanding the Molecular Weight Dependence of χ and the Effect of Dispersity on Polymer Blend Phase Diagrams

Q.P. Chen, S. Xie, R. Foudazi, T.P. Lodge, and J.I. Siepmann

Macromolecules 51, 3774-3787 (2018)

DOI: 10.1021/acs.macromol.8b00604
Understanding the Molecular Weight Dependence of χ and the Effect of Dispersity on Polymer Blend Phase Diagrams

[206] Computational Design of High-χ Block Oligomers for Accessing 1 nm Domains

Q.P. Chen, L. Barreda, L.E. Oquendo, M.A. Hillmyer, T.P. Lodge, and J.I. Siepmann

ACS Nano 12, 4351-4361 (2018)

DOI: 10.1021/acsnano.7b09122
Computational Design of High-χ Block Oligomers for Accessing 1 nm Domains

[205] Supersaturated calcium carbonate solutions are classical

K. Henzler, E.O. Fetisov, M. Galib, B.A. Legg, C. Borca, J.M. Xto, S. Pin, J.L. Fulton, G.K. Schenter, N. Govind, J.I. Siepmann, C.J. Mundy, T. Huthwelker, and J.J. De Yoreo

Sci. Adv. 4, art. no. eaao6283/11 pages (2018).

DOI: 10.1126/sciadv.aao6283
Supersaturated calcium carbonate solutions are classical

[204] Efficient calculation of absorption spectra in solution: Approaches for selecting representative solvent configurations and for reducing the number of explicit solvent molecules

B. Xue, T. Chen, and J.I. Siepmann

"Efficient calculation of absorption spectra in solution: Approaches for selecting representative solvent configurations and for reducing the number of explicit solvent molecules," Acta Phys. Chem. Sin. 34, 1106-1115 (2018).

DOI: 10.3866/PKU.WHXB201701083
Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules

[203] Understanding the Reactive Adsorption of H2S and CO2 in Sodium‐Exchanged Zeolites

E.O. Fetisov, M.S. Shah, C. Knight, M. Tsapatsis, and J.I. Siepmann

ChemPhysChem 19, 512-518 (2018).

DOI: 10.1002/cphc.201700993
Understanding the Reactive Adsorption of H2S and CO2 in Sodium‐Exchanged Zeolites

[202] First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water

E.O. Fetisov, D.B. Harwood, I-F.W. Kuo, S.E.E. Warrag, M.C. Kroon, C.J. Peters, and J.I. Siepmann

J. Phys. Chem. B 122, 1245-1254 (2018)

DOI: 10.1021/acs.jpcb.7b10422
First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water

2017

[198] Separation of Thiophene from Aliphatic Hydrocarbons Using Tetrahexylammonium-Based Deep Eutectic Solvents as Extracting Agents

S.E.E. Warrag, N.R. Rodriguez, I.M.Nashef, M. van Sint Annaland, J.I. Siepmann, M.C. Kroon, and C.J. Peters, "Separation of Thiophene from Aliphatic Hydrocarbons Using Tetrahexylammonium-Based Deep Eutectic Solvents as Extracting Agents," J. Chem. Eng. Data 62, 2911-2919. 

DOI: 10.1021/acs.jced.7b00168
Separation of Thiophene from Aliphatic Hydrocarbons Using Tetrahexylammonium-Based Deep Eutectic Solvents as Extracting Agents

[R27] Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal–Organic Framework Adsorbents and Membranes

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

Chem. Rev. 117, 9755-9803 (2017).

DOI: 10.1021/acs.chemrev.7b00095
Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal–Organic Framework Adsorbents and Membranes

[R26] A Review of Biorefinery Separations for Bioproduct Production via Thermocatalytic Processing

H. Nguyen, R.F. DeJaco, N. Mittal, J.I. Siepmann, M. Tsapatsis, M.A. Snyder, W. Fan, B. Saha, and D.G. Vlachos

"A Review of Biorefinery Separations for Bioproduct Production via Thermocatalytic Processing," Annu. Rev. Chem. Biomol. 8, 115-137 (2017).

DOI: 10.1146/annurev-chembioeng-060816-101303
A Review of Biorefinery Separations for Bioproduct Production via Thermocatalytic Processing

[201] Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites

T. Zhou, P. Bai, J.I. Siepmann, and A.E. Clark

J. Phys. Chem. C 121, 22015-22024 (2017).

DOI: 10.1021/acs.jpcc.7b04991
Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites

[200] Transferable potentials for phase equilibria. Improved united‐atom description of ethane and ethylene

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

"Transferable potentials for phase equilibria. Improved united-atom description of ethane and ethylene," AIChE J. 63, 5098-5110 (2017).

DOI: 10.1002/aic.15816
Transferable potentials for phase equilibria. Improved united‐atom description of ethane and ethylene

[199] Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis

N. Mittal, P. Bai, J.I. Siepmann, P. Daoutidis, and M. Tsapatsis

"Bioethanol Enrichment Using Zeolite Membranes: Molecular Modeling, Conceptual Process Design and Techno-Economic Analysis," J. Membrane Sci. 540, 464-476 (2017).

DOI: 10.1016/j.memsci.2017.06.075
Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis

[197] Comparative Study of the Effect of Defects on Selective Adsorption of Butanol from Butanol/Water Binary Vapor Mixtures in Silicalite-1 Films

A. Farzaneh, R.F. DeJaco, L. Ohlin, A. Holmgren, J.I. Siepmann, and M. Grahn

Langmuir 33, 8420-8427 (2017).

DOI: 10.1021/acs.langmuir.7b02097
Comparative Study of the Effect of Defects on Selective Adsorption of Butanol from Butanol/Water Binary Vapor Mixtures in Silicalite-1 Films

[196] Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Y.G. Chung, P. Bai, M. Haranczyk, K.T. Leperti, P. Li, H. Zhang, T.C. Want, T. Duerinck, F. You, J.T. Hupp, O.K. Farha, J.I. Siepmann, and R.Q. Snurr

"Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation," Chem. Mater. 29, 6315-6328 (2017).

DOI: 10.1021/acs.chemmater.7b01565
Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

[195] Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus

R. Tiriolo, N. Rangnekar, H. Zhang, M. Shete, P. Bai, J. Nelson, E. Karapetrova, C.W. Macosko, J.I. Siepmann, E. Lamanna, A. Lavano, and M. Tsapatsis

"Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus," Adv. Funct. Mater. 27, 1700864 (2017).

DOI: 10.1002/adfm.201700864
Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus

[194] Ultra-Selective High-Flux Membranes from Directly Synthesized Zeolite Nanosheets

M.Y. Jeon, D. Kim, P. Kumar, P.S. Lee, N. Rangenekar, P. Bai, M. Shete, B. Elyassi, H.S. Lee, K. Narasimharao, S.N. Basahel, S. Al-Thabaiti, W. Xu, H.J. Cho, E.O. Fetisov, R. Thyagarajan, R.F. DeJaco, W. Fan, K.A. Mkhoyan, J.I. Siepmann, and M. Tsapatsis

"Ultra-Selective High-Flux Membranes from Directly Synthesized Zeolite Nanosheets," Nature 543, 690-694 (2017).

DOI: 10.1038/nature21421
Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets

[193] Using the k-d Tree Data Structure to Accelerate Monte Carlo Simulations

Q.P. Chen, B. Xue, and J.I. Siepmann

J. Chem. Theor. Comp. 13, 1556-1565 (2017).

DOI: 10.1021/acs.jctc.6b01222
Using the k-d Tree Data Structure to Accelerate Monte Carlo Simulations

[192] Assessment and Optimization of Configurational-bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble

P. Bai and J.I. Siepmann

"Assessment and Optimization of Configurational-bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble," J. Chem. Theor. Comp. 13, 431-440 (2017).

DOI: 10.1021/acs.jctc.6b00973
Assessment and Optimization of Configurational-bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble

2016

[191] A mathematical model for zeolite membrane module performance and its use for techno-economic evaluation of improved energy efficiency hybrid membrane-distillation processes for butane isomer separations

N. Mittal, P. Bai, A. Kelloway, J.I. Siepmann, P. Daoutidis, and M. Tsapatsis

"A mathematical model for zeolite membrane module performance and its use for techno-economic evaluation of improved energy efficiency hybrid membrane-distillation processes for butane isomer separations," J. Membr. Sci. 520, 434-449 (2016).

DOI: 10.1016/j.memsci.2016.06.041
A mathematical model for zeolite membrane module performance and its use for techno-economic evaluation of improved energy efficiency hybrid membrane-distillation processes for butane isomer separations

[190] Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

K.D. Vogiatzis, E. Haldoupis, D.J. Xiao, J.R. Long, J.I. Siepmann, and L. Gagliardi

"Accelerated computational analysis of metal−organic frameworks for oxidation catalysis," J. Phys. Chem. C 120, 18707-18712 (2016).

DOI: 10.1021/acs.jpcc.6b07115
Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

[189] Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets

P. Bai, E. Haldoupis, P.J. Dauenhauer, M. Tsapatsis, and J.I. Siepmann

"Understanding diffusion in hierarchical zeolites with house-of-cards nanosheets," ACS Nano 10, 7612-7618 (2016).

DOI: 10.1021/acsnano.6b02856
Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets

[188] First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

E.O. Fetisov, I-F.W. Kuo, C. Knight, J. VandeVondele, T. Van Voorhis, and J.I. Siepmann

"First-principles Monte Carlo simulations of reaction equilibria in compressed vapors," ACS Central Science 2, 409-415 (2016).

DOI: 10.1021/acscentsci.6b00095
First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

[187] CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

J. Borycz, D. Tiana, E. Haldoupis, J.C. Sung, O.K. Farha, J.I. Siepmann, and L. Gagliardi

J. Phys. Chem. C 120, 12819-12830 (2016).

DOI: 10.1021/acs.jpcc.6b02235
CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

[186] Molecular Simulation of Olefin Oligomer Blend Phase Behavior

Q.P. Chen, J.D. Chu, R.F. DeJaco, T.P. Lodge, and J.I. Siepmann

"Molecular simulation of olefin oligomer blend phase behavior," Macromolecules 49, 3975-3985 (2016).

DOI: 10.1021/acs.macromol.6b00394
Molecular Simulation of Olefin Oligomer Blend Phase Behavior

[185] Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

"Identifying optimal zeolitic sorbents for sweetening of highly sour natural gas," Angew. Chem. Intl. Ed. 55, 5938-5942 (2016).

DOI: 10.1002/anie.201682061
Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

[184] Structure and Phase Behavior of Mixed Self-Assembled Alkanethiolate Monolayers on Gold Nanoparticles: A Monte Carlo Study

E.O. Fetisov and J.I. Siepmann

J. Phys. Chem. B 120, 1972-1978 (2016).

DOI: 10.1021/acs.jpcb.5b09975
Structure and Phase Behavior of Mixed Self-Assembled Alkanethiolate Monolayers on Gold Nanoparticles: A Monte Carlo Study

[183] Adsorptive Separation of 1-Butanol from Aqueous Solutions Using MFI- and FER-Type Zeolite Frameworks: A Monte Carlo Study

R.F. DeJaco, P. Bai, M. Tsapatsis, and J.I. Siepmann

"Adsorptive separation of 1-butanol from aqueous solutions using MFI- and FER-type zeolite frameworks: A Monte Carlo study," Langmuir 32, 2093-2101 (2016).

DOI: 10.1021/acs.langmuir.5b04483
Adsorptive Separation of 1-Butanol from Aqueous Solutions Using MFI- and FER-Type Zeolite Frameworks: A Monte Carlo Study

[182] A Monte Carlo simulation study of the liquid–liquid equilibria for binary dodecane/ethanol and ternary dodecane/ethanol/water mixtures

D.B. Harwood, C.J. Peters, and J.I. Siepmann

Fluid Phase Equil. 407, 269-279 (2016).

DOI: 10.1016/j.fluid.2015.07.011
A Monte Carlo simulation study of the liquid–liquid equilibria for binary dodecane/ethanol and ternary dodecane/ethanol/water mixtures

2015

[181] Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

"Monte Carlo simulations probing the adsorptive separation of hydrogen sulfide/methane mixtures using all-silica zeolites," Langmuir 31, 12268-12278 (2015).

DOI: 10.1021/acs.langmuir.5b03015
Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites

[180] Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature

S.J. Keasler and J.I. Siepmann

"Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature," J. Chem. Phys. 143, art. no. 164516/6 pages (2015).

DOI: 10.1063/1.4934220
Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature

[179] Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

M. Dinpajooh, P. Bai, D.A. Allan, and J.I. Siepmann

"Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations," J. Chem. Phys. 143, art. no. 114113/13 pages (2015).

DOI:10.1063/1.4930848
Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

[178] Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

E. Haldoupis, J. Borycz, H.-L. Shi, K.D. Vogiatzis, P. Bai, W.L. Queen, L. Gagliardi, and J.I. Siepmann

J. Phys. Chem. C 119, 16058-16071 (2015).

DOI: 10.1021/acs.jpcc.5b03700
Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

[177] Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

"Development of the transferable potentials for phase equilibria model for hydrogen sulfide," J. Phys. Chem. B 119, 7041-7052 (2015).

DOI: 10.1021/acs.jpcb.5b02536
Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide

[176] Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling

P. Bai, M.Y. Jeon, L.M. Ren, C. Knight, M.W. Deem, M. Tsapatsis, and J.I. Siepmann

"Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling," Nat. Commun. 6, art. no. 5912/9 pages (2015).

DOI: 10.1038/ncomms6912
Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling

[175] Liquid–liquid equilibria for soft-repulsive particles: Improved equation of state and methodology for representing molecules of different sizes and chemistry in dissipative particle dynamics

T.P. Liyana-Ararchchi, S.N. Jamadagni, D. Eike, P.H. Koenig, and J.I. Siepmann

J. Chem. Phys. 142, art. no. 044902/13 pages (2015).

DOI: 10.1063/1.4905918
Liquid–liquid equilibria for soft-repulsive particles: Improved equation of state and methodology for representing molecules of different sizes and chemistry in dissipative particle dynamics

2014

[174] Prediction of Vapor–Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPPE–EH Force Field

E.O. Fetisov and J.I. Siepmann

J. Chem. Eng. Data 59, 3301-3306 (2014).

DOI: 10.1021/je500461s
Prediction of Vapor–Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPPE–EH Force Field

[173] Deconstructing Hydrogen-Bond Networks in Confined Nanoporous Materials: Implications for Alcohol–Water Separation

C.H. Wang, P. Bai, J.I. Siepmann, and A.E. Clark

"Deconstructing hydrogen-bond networks in confined nanoporous materials: Implications for alcohol-water separation," J. Phys. Chem. C 118, 19723-19732 (2014).

DOI: 10.1021/jp502867v
Deconstructing Hydrogen-Bond Networks in Confined Nanoporous Materials: Implications for Alcohol–Water Separation

[172] Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets

P. Bai, D.H. Olson, M. Tsapatsis, and J.I. Siepmann

ChemPhysChem 15, 2225-2229 (2014).

DOI: 10.1002/cphc.201402189
Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets

[171] Monte Carlo Simulations of Thin Hydrocarbon Films: Composition Heterogeneity and Structure at the Solid–Liquid and Liquid–Vapor Interfaces

S. Wenzel, H. Nemec, K.E. Anderson, and J.I. Siepmann

Langmuir 30, 3086-3094 (2014).

DOI: 10.1021/la4048598
Monte Carlo Simulations of Thin Hydrocarbon Films: Composition Heterogeneity and Structure at the Solid–Liquid and Liquid–Vapor Interfaces

[170] An online parameter and property database for the TraPPE force field

B.L. Eggimann, A.J. Sunnarborg, H.D. Stern, A.P. Bliss, and J.I. Siepmann

"An online parameter and property database for the TraPPE force field," Molec. Simul. 40, 101-105 (2014).

DOI: 10.1080/08927022.2013.842994
An online parameter and property database for the TraPPE force field

[169] A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704

P. Bai, P. Ghosh, J. Sung, D. Kohen, J.I. Siepmann, and R.Q. Snurr

Fluid Phase Equil. 366, 146-151 (2014).

DOI: 10.1016/j.fluid.2013.07.018
A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704

[168] Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations

J. Friedrich, H. Yu, H.R. Leverentz, P. Bai, J.I. Siepmann, and D.G. Truhlar

"Water 26-mers drawn from bulk simulations: Benchmark binding energies for unprecedentedly large water clusters and assessment of the electrostatically embedded three-body and pairwise additive approximations," J. Phys. Chem. Lett. 5, 666-670 (2014).

DOI: 10.1021/jz500079e
Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations

[167] Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers

S.J. Keasler, P. Bai, M. Tsapatsis, and J.I. Siepmann

"Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers," Fluid Phase Equil. 362, 118-124 (2014).

DOI: 10.1016/j.fluid.2013.09.034
Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers

2013

[R25] How Reversed-Phase Liquid Chromatography Works

M.R. Schure, J.L. Rafferty, L. Zhang, and J.I. Siepmann

LC GC North America 31, 630-637 (2013).

How Reversed-Phase Liquid Chromatography Works

[166] TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

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

"TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites," J. Phys. Chem. C 117, 24375-24387 (2013).

DOI: 10.1021/jp4074224
TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

[165] Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

A.D. Cortes-Morales, I.G. Econonmou, C.J. Peters, and J.I. Siepmann Molec. Simul. 39, 1135-1142 (2013).

DOI: 10.1080/08927022.2013.828209
Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

[164] Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field

B.L. Eggimann, V.V. Vostrikov, G. Veglia, and J.I. Siepmann

Theor. Chem. Acc. 132, art. no. 1388/16 pages (2013).

DOI: 10.1007/s00214-013-1388-y
Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field

[163] Adsorption of glucose into zeolite beta from aqueous solution

P. Bai, J.I. Siepmann, and M.W. Deem

AIChE J. 59, 3523-3529 (2013).

DOI: 10.1002/aic.14104
Adsorption of glucose into zeolite beta from aqueous solution

[162] Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

M.J. McGrath, I-F.W. Kuo, B.F. Ngouana, J.N. Ghogomu, C.J. Mundy, A.V. Marenich, C.J. Cramer, D.G. Truhlar, and J.I. Siepmann

Phys. Chem. Chem. Phys. 15, 13578-13585 (2013).

DOI: 10.1039/C3CP51762D
Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

[161] Molecular insights for the optimization of solvent‐based selective extraction of ethanol from fermentation broths

S.J. Keasler, J.L. Lewin, N.E. Schultz, R.B. Ross, N.M. Gryska, M. Nakamura, and J.I. Siepmann

AIChE J. 59, 3065-3070 (2013).

DOI: 10.1002/aic.14055
Molecular insights for the optimization of solvent‐based selective extraction of ethanol from fermentation broths

[160] Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations

P. Bai and J.I. Siepmann

Fluid Phase Equil. 351, 1-6 (2013).

DOI: 10.1016/j.fluid.2012.08.014
Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations

[159] Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine

H.R. Leverentz, J.I. Siepmann, D.G. Truhlar, V. Loukonen, and H. Vehkamaki

J. Phys. Chem. A 117, 3819-3825 (2013).

DOI: 10.1021/jp402346u
Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine

[158] Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds

N. Rai and J.I. Siepmann

J. Phys. Chem. B 117, 273-288 (2013).

DOI: 10.1021/jp307328x
Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds

[157] Efficient methods for including quantum effects in Monte Carlo calculations of large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions

S.L. Mielke, M. Dinpajooh, J.I. Siepmann, and D.G. Truhlar

J. Chem. Phys. 138, art. no. 014110/15 pages (2013).

DOI: 10.1063/1.4772667
Efficient methods for including quantum effects in Monte Carlo calculations of large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions

[R24] Molecular simulation studies of reversed-phase liquid chromatography

R.K. Lindsey, J.L. Rafferty, B.L. Eggimann, J.I. Siepmann, and M.R. Schure

J. Chromatogr. A 1287, 60-82 (2013).

DOI: 10.1016/j.chroma.2013.02.040
Molecular simulation studies of reversed-phase liquid chromatography

2012

[R23] Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales

J.L. Rafferty, J.I. Siepmann, and M.R. Schure

"Molecular simulations of retention in chromatographic systems: Use of biased Monte Carlo techniques to access multiple time and length scales" in "Multiscale Molecular Methods in Applied Chemistry", Topics in Current Chemistry, Vol. 307 Eds. B. Kirchner and J. Vrabec, Springer: Berlin, 2012, pp. 181-200.

DOI: 10.1007/128_2011_210
Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales

[156] Acid–base chemical reaction model for nucleation rates in the polluted atmospheric boundary layer

M. Chen., M. Titcombe, J.-K. Jiang, C. Jen, C.-G. Kuang, M.L. Fischer, F.L. Eisele, J.I. Siepmann, D.R. Hanson, J. Zhao, and P.H. McMurry

Proc. Natl. Acad. Sci. USA 109, 18713-18718 (2012).

DOI: 10.1073/pnas.1210285109
Acid–base chemical reaction model for nucleation rates in the polluted atmospheric boundary layer

[155] Multicomponent Adsorption of Alcohols onto Silicalite-1 from Aqueous Solution: Isotherms, Structural Analysis, and Assessment of Ideal Adsorbed Solution Theory

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

Langmuir 28, 15566-15576 (2012).

DOI: 10.1021/la303247c
Multicomponent Adsorption of Alcohols onto Silicalite-1 from Aqueous Solution: Isotherms, Structural Analysis, and Assessment of Ideal Adsorbed Solution Theory

[154] Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers

S.J. Keasler, S.M. Charan, C.D. Wick, I.G. Econonmou, and J.I. Siepmann

J. Phys. Chem. B 116, 11234-11246 (2012).

DOI: 10.1021/jp302975c
Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers

[153] Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

H.R. Leverentz, K.A. Maerzke, S.J. Keasler, J.I. Siepmann, and D.G. Truhlar

Phys. Chem. Chem. Phys. 14, 7669-7678 (2012).

DOI: 10.1039/C2CP24113G
Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

[152] Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study

B.S. Mallik, I-F.W. Kuo, L.E. Fried, and J.I. Siepmann

Phys. Chem. Chem. Phys. 14, 4884-4890 (2012).

DOI: 10.1039/C2CP22325B
Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study

[151] A molecular simulation study of the effects of stationary phase and solute chain length in reversed-phase liquid chromatography

J.L. Rafferty, J.I. Siepmann, and M.R. Schure

J. Chromatogr. A 1223, 24-34 (2012).

DOI: 10.1016/j.chroma.2011.11.039
A molecular simulation study of the effects of stationary phase and solute chain length in reversed-phase liquid chromatography

2011

[150] Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases

J.L. Rafferty, J.I. Siepmann, and M.R. Schure

J. Chromatogr. A 1218, 9183-9193 (2011).

DOI: 10.1016/j.chroma.2011.10.043
Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases

[149] Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

M.J. McGrath, I-F.W. Kuo, and J.I. Siepmann

Phys. Chem. Chem. Phys. 13, 19943-19950 (2011).

DOI: 10.1039/C1CP21890E
Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

[148] Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory

M.J. McGrath, I-F.W. Kuo, J.N. Ghogomu, C.J. Mundy, and J.I. Siepmann

J. Phys. Chem. B 115, 11688-11692 (2011).

DOI: 10.1021/jp205072v
Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory

[147] Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory

M.D. Baer, C.J. Mundy, M.J. McGrath, I-F.W. Kuo, J.I. Siepmann, and D.J. Tobias

J. Chem. Phys. 135, art. no. 124712/8 pages (2011).

DOI: 10.1063/1.3633239
Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory

[146] Phase Diagram of Water under an Applied Electric Field

J.L. Aragones, L.G. MacDowell, J.I. Siepmann, and C. Vega

Phys. Rev. Lett. 107, art. no. 155702/4 pages (2011).

DOI: 10.1103/PhysRevLett.107.155702
Phase Diagram of Water under an Applied Electric Field

[145] Correlations for Adsorption of Oxygenates onto Zeolites from Aqueous Solutions

E. E. Mallon, I.J. Babnineau, J. Kranz, Y. Guefrachi, J.I. Siepmann, A. Bhan, and M. Tsapatsis

J. Phys. Chem. B 115, 11431-11438 (2011).

DOI: 10.1021/jp208143t
Correlations for Adsorption of Oxygenates onto Zeolites from Aqueous Solutions

[144] Gibbs ensemble Monte Carlo simulations for the liquid–liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report

P.R. Bai and J.I. Siepmann

Fluid Phase Equil. 310, 11-18 (2011).

DOI: 10.1016/j.fluid.2011.06.003
Gibbs ensemble Monte Carlo simulations for the liquid–liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report

[143] Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules

M. Dinpajooh, S.J. Keasler, D.G. Truhlar, and J.I. Siepmann

Theor. Chem. Acc. 130, 83-93 (2011).

DOI: 10.1007/s00214-011-0973-1
Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules