Publications

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

2018

[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, "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)," 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, "Cooperative catalysis by surface Lewis acid/silanol for selective fructose etherification on Sn-SPP zeolite," ACS Catalysis 8, 9056-9065 (2018).

DOI: 10.1021/acscatal.8b01615

[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, "Monte Carlo simulations probing the liquid/vapour interface of water/hexane mixtures:adsorption thermodynamics, hydrophobic effect, and structural analysis," Molecular Physics 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, "C2 adsorption in zeolites: in silico screening and sensitivity to molecular models," Molecular Systems Design & Engineering 3, 619-626 (2018).

DOI: 10.1039/C8ME00004B

[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, "Probing additive loading in the lamellar phase of a nonionic surfactant: Gibbs ensemble simulations using the SDK force field," Langmuir 34, 8245-8254 (2018).

DOI: 10.1021/acs.langmuir.8b00687

[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, "Mercury Capture from Petroleum Using Deep Eutectic Solvents," Industrial & Engineering Chemistry Research 57, 9222-9230 (2018).

DOI: 10.1021/acs.iecr.8b00967

[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, "Understanding the unique sorption of alkane-alpha,omega-diols in silicalite-1," J. Chem. Phys. 149, art. no. 072331/17 pages (2018).

DOI: 10.1063/1.5026937

[207]

Understanding the molecular weight dependence of chi and the effect of dispersity on polymer blend phase behavior

B. Chen, S. Xie, R. Foudazi, T.P. Lodge, and J.I. Siepmann, "Understanding the molecular weight dependence of chi and the effect of dispersity on polymer blend phase behavior," 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, "Computational design of high-chi block oligomers for accessing 1 nm domains," 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, "Supersaturated calcium carbonate solutions are classical," 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, "Understanding the reactive adsorption of H₂S and CO₂ in sodium-exchanged zeolites," 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, "First principles molecular dynamics study of a deep eutectic solvent: Choline chloride/urea and its mixture with water," 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, "Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal–Organic Framework Adsorbents and Membranes," 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, "Deconstructing the confinement effect upon the organization and dynamics of water in hydrophobic nanoporous materials: Lessons learned from zeolites," 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

[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, "Comparative Study of the Effect of Defects on Selective Adsorption of Butanol from Butanol/Water Binary Vapor Mixtures in Silicalite-1 Films," 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, "Using the k-d Tree Data Structure to Accelerate Monte Carlo Simulations," J. Chem. Theor. Comp. 13, 1556-1565 (2017).

DOI: 10.1021/acs.jctc.6b01222

[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

[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, "CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)," J. Phys. Chem. C 120, 12819-12830 (2016).

DOI: 10.1021/acs.jpcc.6b02235

[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

[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

[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, "Structure and phase behavior of mixed self-assembled alkanethiolate monolayers on gold nanoparticles: A Monte Carlo study," 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, "A Monte Carlo simulation study of the liquid–liquid equilibria for binary dodecane/ethanol and ternary dodecane/ethanol/water mixtures," 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

[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, "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)," 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

[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, "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," 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, "Prediction of vapor-liquid coexistence properties and critical points of polychlorinated biphenyls from Monte Carlo simulations with the TraPPE−EH force field," 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, "Understanding the unusual adsorption behavior in hierarchical zeolite nanosheets," ChemPhysChem 15, 2225-2229 (2014).

DOI: 10.1002/cphc.201402189

[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, "Monte Carlo simulations of thin hydrocarbon films: Composition heterogeneity and structure at the solid-liquid and liquid-vapor interfaces," 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

[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, "A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704," Fluid Phase Equil. 366, 146-151 (2014).

DOI: 10.1016/j.fluid.2013.07.018

[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, "How reversed-phase liquid chromatography works," LC GC North America 31, 630-637 (2013).

[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

[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, "Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations," 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, "Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field," 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, "Adsorption of glucose into zeolite beta from aqueous solution," AIChE J. 59, 3523-3529 (2013).

DOI: 10.1002/aic.14104

[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, "Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models," 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, "Molecular insights for the optimization of solvent-based selective extraction of ethanol from fermentation broths," 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, "Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations," Fluid Phase Equil. 351, 1-6 (2013).

DOI: 10.1016/j.fluid.2012.08.014

[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, "Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine," 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, "Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds," 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, "Efficient methods for including quantum effects in Monte Carlo calculations on large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions," 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, "Molecular simulation studies of reversed-phase liquid chromatography," J. Chromatogr. A 1287, 60-82 (2013).

DOI: 10.1016/j.chroma.2013.02.040

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, "Acid-base chemical reaction model for nucleation rates in the polluted atmospheric boundary layer," 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, "Multicomponent adsorption of alcohols onto silicalite-1 from aqueous solution: Isotherms, structural analysis, and assessment of ideal adsorbed solution theory," 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, "Transferable potentials for phase equilibria-United atom description of five- and six-membered cyclic alkanes and ethers," 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, "Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer," 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, "Understanding the solubility of triamino trinitro benzene in hydrous tetramethylammonium fluoride: A first principles molecular dynamics simulation study," 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, "A molecular simulation study of the effects of stationary phase and solute chain length in reversed-phase liquid chromatography," 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, "Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases," 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, "Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional," 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, "Vapor-liquid coexistence curves for methanol and methane using dispersion corrected density functional theory," 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, "Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory," 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, "Phase diagram of water under an applied electric field," Phys. Rev. Lett. 107, art. no. 155702/4 pages (2011).

DOI: 10.1103/PhysRevLett.107.155702

[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, "Correlations for adsorption of oxygenates onto zeolites from aqueous solution," 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, "Gibbs ensemble Monte Carlo simulations for the liquid-liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report," 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, "Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and saturated, superheated, and supersaturated vapor phases of dipolar molecules," 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