Publications

Corresponding author underlined

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2017

1. Andrea G. Reveco-Chilla, Loreto M. Valenzuela, José M. del Valle, and Edward J. Maginn, Use of Molecular Dynamics Simulations to Estimate the Solubility of Menadione in Supercritical CO2 Using Chrastil’s Model”, Fluid Phase Equilibria, 2017, 433, 112-118. 

2. Akash Sharma, Yong Zhang, Thomas Gohndrone, Seungmin Oh, Joan F. Brennecke, Mark J. McCready, Edward J. Maginn “How Mixing Tetraglyme with the Ionic Liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide Changes Volumetric and Transport Properties: An Experimental and Computational Study”, Chemical Engineering Science, 2017, 159, 43-57.

3. Andreas Bröhl, Benjamin Albrecht, Yong Zhang, Edward Maginn and Ralf Giernoth, “Influence of Hofmeister Ions on the Structure of Proline-Based Peptide Models: A Combined Experimental and Molecular Modeling Study”, Journal of Physical Chemistry B, 2017, 121, 2062-2072. (open access). http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b12465.

4. Nathalia S. V. Barbosa, Yong Zhang, Eduardo R. A. Lima, Frederico W. Tavares, and Edward J. Maginn, “Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)”, Journal of Molecular Modeling, 2017, 23:194.

5. Samir Budhathoki, Jindal K. Shah and Edward J. Maginn, “Molecular Simulation Study of the Performance of Supported Ionic Liquid Phase Materials for the Separation of Carbon Dioxide from Methane and Hydrogen”, Industrial and Engineering Chemistry Research, 2017, DOI: 10.1021/acs.iecr.7b00763.

6.   Jindal K. Shah, Eliseo Marin-Rimoldi, Ryan Gotchy Mullen, Brian P. Keene, Sandip Khan, Andrew S. Paluch, Neeraj Rai, Lucienne L. Romanielo, Thomas W. Rosch Brian Yoo, and Edward J. Maginn, “Cassandra: An Open Source Monte Carlo Package for Molecular Simulation”, Journal of Computational Chemistry, 2017, 38, 1727-1739.

2016

1. Eliseo Marin-Rimoldi, Jindal K. Shah and Edward J. Maginn, “Monte Carlo simulations of water soloubility in ionic liquids: A force field assessment”, Fluid Phase Equilibria, 2016, 407, 117-125.  doi:10.1016/j.fluid.2015.07.007.

2. Brian Yoo, Benxin Jing, Stuart E. Jones, Gary A. Lamberti, Yingxi Zhu, Jindal K. Shah and Edward J. Maginn, "Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approach”, Scientific Reports 2016, 6, 19889; doi: 10.1038/srep19889.

3.  Akihito Otani, Yong Zhang, Tatsuya Matsuki, Eiji Kamio, Hideto Matsuyama and Edward J. Maginn, “Molecular Design of High CO2 Reactivity and Low Viscosity Ionic Liquids for CO2 Separative Facilitated Transport Membranes”, Industrial and Engineering Chemistry Research, 2016. 55, 2821–2830. DOI: 10.1021/acs.iecr.6b00188.

4. Othonas A. Moultos, Yong Zhang, Ioannis N. Tsimpanagiannis, Ioannis G. Economou, and Edward J. Maginn, “System-size corrections for self-diffusion coefficiients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers”, Journal of Chemical Physics, 2016, 145, 074109. http://dx.doi.org/10.1063/1.4960776.

5.  Marta L. S. Batista, Helena Passos, Bruno J. M. Henriques, Edward J. Maginn, Simão P. Pinho, Mara G. Freire, José R. B. Gomes and João A. P. Coutinho, “Why are some cyano-based ionic liquids better glucose solvents than water?”, Physical Chemistry Chemical Physics, 2016, 18, 18958-18970. DOI: 10.1039/c6cp02538b

6. Brian Yoo, Yingxi Zhu and Edward J. Maginn, “Molecular Mechanism of Ionic Liquid-Induced Membrane Disruption: Morphological Changes to Bilayers, Multilayers and Vesicles”, Langmuir, 2016, 32, 5403-5411. DOI: 10.1021/acs.langmuir.6b00768.

7. Quintin R. Sheridan, Seungmin Oh, Oscal Morales-Collazo, Edward W. Castner, Joan F. Brennecke, and Edward J. Maginn, “Liquid Structure of CO2-Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-ray Scattering and Molecular Dynamics”, Journal of Physical Chemistry B, 2016, 120, 11951-11960.

8. Quintin R. Sheridan, William F. Schneider, and Edward J. Maginn, “Anion Dependent Dynamics and Water Solubility Explained by Hydrogen Bonding Interactions in Mixtures of Water and Aprotic Heterocyclic Anion Ionic Liquids”, Journal of Physical Chemistry B, 2016, 120, 12679-12686.

2015

1. Yong Zhang and Edward J. Maginn, “Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study”, Journal of Physical Chemistry Letters, 2015, 6, 700-705. http://dx.doi.org/10.1021/acs.jpclett.5b00003

2. Amir Vahid and Edward J. Maginn, “Monte Carlo Simulation and SAFT Modeling Study of the Solvation Thermodynamics of Dimethylformamide, Dimethylsulfoxide, Ethanol and 1-Propanol in the Ionic Liquid Trimethylbutylammonium Bis(trifluoromethylsulfonyl)imnide”, Physical Chemistry Chemical Physics, 2015, 17, 7449-7462. DOI: 10.1039/C4CP05961A.

3. Dorrell C. McCalman, Liyuan Sun, Yong Zhang, Joan Brennecke, Edward J. Maginn and William F. Schneider, “Speciation, Conductivities, Diffusivities, and Electrochemical Reduction as a Function of Water Content in Mixtures of Hydrated Chromium Chloride / Choline Chloride”, Journal of Physical Chemistry B, 2015DOI: 10.1021/acs.jpcb.5b01986.

4. David J. Smith, Jindal K. Shah and Edward J. Maginn, “Molecular Dynamics Simulation Study of the Association of Lidocainium Docusate and its Derivatives in Aqueous Solution”, Molecular Pharmaceutics, 2015, 12, 1893-1901. DOI 10.1021/mp5005993

5.   Benjamin D. Prince, Pavithra Tiruppathi, Raymond J. Bemish, Yu-Hui Chiu, and Edward J. Maginn, “Molecular Dynamics Simulations of 1-Ethyl-3-methylimidazolium Bis[(trifluoromethyl)sulfonyl]imide Clusters and Nanodrops”, Journal of Physical Chemistry A, 2015, 119, 352-368. DOI: 10.1021/jp507073e

6. Ramesh Singh, Eliseo Marin-Rimoldi, and Edward J. Maginn, “A Monte Carlo Simulation Study to Predict the Solubility of Carbon Dioxide, Hydrogen, and their Mixture in the Ionic Liquids 1-Alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ([Cnmim+][Tf2N-], n=2,6)”, Industrial & Engineering Chemistry Research, 2015, 54, 4385-4395. DOI: 10.1021/ie503086z

7. Xiaohui Qu, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue Ping Ong, Miriam Brafman, Edward Maginn, Larry A. Curtiss, Kristin A. Persson, “The Electrolyte Genome project: A big data approach in battery materials discovery”, Computational Materials Science, 2015, 103, 56-67.

8. Yong Zhang, Akihito Otani, and Edward J. Maginn, “Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method”, Journal of Chemical Theory and Computation, 2015, 11 (8), pp 3537–3546DOI10.1021/acs.jctc.5b00351

9. Samir Budhathoki, Jindal K. Shah and Edward J. Maginn, “Molecular Simulation Study of the Solubility, Diffusivity and Permselectivity of Pure and Binary Mixtures of CO2 and CH4 in the Ionic Liquid 1-n-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide”, Industrial and Engineering Chemistry Research, 201554, 8821–8828, doi: 10.1021/acs.iecr.5b02500

10.  Yong Zhang, Lianjie Xue, Fardin Khabaz, Rose Doerfler, Edward L. Quitevis, Rajesh Khare, and Edward J. Maginn, “Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids”, Journal of Physical Chemistry B, 2015, 119, 14934-14944.

11. Marta L. S. Batista, Germán Pérez-Sánchez, José R. B. Gomes, João A. P. Coutinho and Edward J. Maginn, “Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems”, Journal of Physical Chemistry B,  2015, 119, 15310-15319.


2014

1.    Craig M. Tenney, Marjorie Massel, Jason M. Mayes, Mihir Sen, Joan F. Brennecke, and Edward J. Maginn, “A Computational and Experimental Study of the Heat Transfer Properties of Nine Different Ionic Liquids”, Journal of Chemical and Engineering Data2014, 59, 391-399. http://dx.doi.org/10.1021/je400858t

2.     Hao Wu and Edward J. Maginn, “Water Solubility and Dynamics of CO2 Capture Ionic Liquids Having Aprotic Heterocyclic Anions”, Fluid Phase Equilibria, 2014, 368, 72-79.

3.     Cassiano G. Aimoli, Edward J. Maginn and Charlles R. A. Abreu, “Force Field Comparison and Thermodynamic Property Calculation of Supercritical CO2 and CH4 Using Molecular Dynamics Simulations”, Fluid Phase Equilibria, 2014, 368, 80-90. 
Click here to see a 5 minute presentation on this paper.

4.     Surya Prakash Tiwari, Neeraj Rai and Edward J. Maginn, “Dynamics of Actinyl Ions in Water: A Molecular Dynamics Simulation Study”, Physical Chemistry Chemical Physics, 2014, 16, 8060-8069. DOI 10.1039/C3CP54556C.

5. Cassiano G. Aimoli, Edward J. Maginn and Charlles R. A. Abreu, “Thermodynamic Properties of Supercritical Mixtures of Carbon Dioxide and Methane: A Molecular Simulation Study”, Journal of Chemical and Engineering Data,  2014, 59, 3041-3054.
 
http://pubs.acs.org/articlesonrequest/AOR-9Hb79YQAfDGakqTfiWf2

6. Yong Zhang and Edward J. Maginn, “Molecular Dynamics Study of the Effect of Alkyl Chain Length on Melting Points of [CnMIM][PF6] Ionic Liquids”, Physical Chemistry Chemical Physics, 2014, 16, 13489-13499. DOI: 10.1039/c4cp01048e.

7. Yong Zhang, Chaojun Shi, Joan F. Brennecke and Edward J. Maginn, “Refined Method for Predicting Electrochemical Windows of Ionic Liquids and Experimental Validation Studies”, Journal of Physical Chemistry B, 2014, 118, 6250-6255

8. Eric D. Hazelbaker, Samir Budhathoki, Han Wang, Jindal K. Shah, Edward J. Maginn and Sergey Vasenkov, “Relationship between Diffusion and Chemical Exchange in Mixtures of Carbon Dioxide and an Amine-Functionalized Ionic Liquid by High Field NMR and Kinetic Monte Carlo Simulations”, Journal of Physical Chemistry Letters, 2014, 5, 1766-1770

9. Cassiano G. Aimoli, Edward J. Maginn, and Charlles R. A. Abreu, “Transport Properties of Carbon Dioxide and Methane from Molecular Dynamics Simulations”, Journal of Chemical Physics, 2014, 141, 134101


2013

1.     Yong Zhang and Edward J. Maginn, “Toward Fully in Silico Melting Point Prediction Using Molecular Simulations”, Journal of Chemical Theory and Computation, 2013, 9, 1592-1599. DOI: 10.1021/ct301095j.

2. Sergey P. Verevkin, Dzmitry H. Zaitsau, Vladimir N. Emel’yanenko, Andrei V. Yermalayeu, Christoph Schick, Hongjun Liu and Edward J. Maginn, Safak Bulut and Ingo Krossing, and Roland Kalb “Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data”, Journal of Physical Chemistry B, 2013, 117, 6473-6486. http://dx.doi.org/10.1021/jp311429r

3. Andrew Paluch and Edward J. Maginn, "Predicting the Solubility of Solid Phenanthrene: A Combined Molecular Simulation and Group Contribution Approach", AIChE Journal, 2013, 59, 2647-2661.  DOI: 10.1002/aic.14020

4. Vladimir Pomogaev, Suurya Prakash Tiwari, Neeraj Rai, George S. Goff, Wolfgang Runde, William F. Schneider and Edward J. Maginn, “Development and Application of Effective Pairwise Potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n=1,2) Ions with Water”, Physical Chemistry Chemical Physics, 2013, 15, 15954-15963. DOI: 10.1039/c3cp52444b.

5. Patrick Yee, Jindal K. Shah and Edward J. Maginn, “State of Hydrophobic and Hydrophilic Ionic Liquids in Aqueous Solutions: Are the Ions Fully Dissociated?”, Journal of Physical Chemistry B, 2013, 117, 12556-12566. DOI: 10.1021/jp405341m

6. Hongjun Liu and Edward J. Maginn, “Effect of Ion Structure on Conductivity in Lithium-Doped Ionic Liquid Electrolytes: A Molecular Dynamics Study”, Journal of Chemical Physics, 2013, 139, 114508. http://jcp.aip.org/resource/1/jcpsa6/v139/i11/p114508_s1

7. Katie Maerzke, George S. Goff, Wolfgang H. Runde, William F. Schneider, and Edward J. Maginn, “Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid / Water Mixtures via Molecular Dynamics Simulations”, Journal of Physical Chemistry B, 2013, 117, 10852-10868. DOI http://dx.doi.org/10.1021/jp405473b

 

2012

1.  Neeraj Rai and Edward J. Maginn, “Critical Behaviour and Vapour-Liquid Coexistence of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide Ionic Liquids Via Monte Carlo Simulations”, Faraday Discussions, 2012, 154, 53-69. DOI: 10.1039/C1FD00090J

2. Yong Zhang and Edward J. Maginn, “A Comparison of Methods for Melting Point Calculation Using Molecular Dynamics Simulation”, Journal of Chemical Physics, 2012, 136, 144116. URL: http://link.aip.org/link/?JCP/136/144116     DOI: 10.1063/1.3702587

3. Hongjun Liu and Edward J. Maginn, “An MD Study of the Applicability of the Walden Rule and the Nernst-Einstein Model for Ionic Liquids”, ChemPhysChem, 2012, 13, 1701-1707. DOI: 10.1002/cphc.201200016

4.  Ralf Ludwig, Edward Maginn and Sundaram Balasubramanian, “Ionic Liquids: The Fundamentals and Forces Driving Their Rise”, guest editorial comments, special issue on ionic liquid, ChemPhysChem, 2012, 13, 1603-1605. DOI: 10.1002/cphc.201200245

5. Hongjun Liu, Edward Maginn, Ann E. Visser, Nicholas J. Bridges, and Elise B. Fox, “Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study”, Industrial and Engineering Chemistry Research, 2012, 51, 7242-7254. http://dx.doi.org/10.1021/ie300222a

6. Sergey P. Verevkin ,  Dzmitry H. Zaitsau ,  Vladimir N. Emel'yanenko ,  Christoph Schick,  Saivenkataraman Jayaraman and Edward J. Maginn, “An elegant access to formation and vaporization enthalpies of ionic liquids by indirect DSC experiment and “in silico” calculations”, Chemical Communications, 2012, 48, 6915-6917.

7. Andrew S. Paluch, Saivenkataraman Jayaraman, Jindal K. Shah and Edward J. Maginn, “Erratum: A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols [J. Chem. Phys. 133, 124504 (2010)]”, Journal of Chemical Physics, 2012, 137, 039901.  http://dx.doi.org/10.1063/1.4738193

8. Neeraj Rai, Surya Prakash Tiwari and Edward J. Maginn, “Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects”, Journal of Physical Chemistry B, 2012, 116, 10885-10897. http://pubs.acs.org/doi/abs/10.1021/jp3028275

9. Yong Zhang and Edward J. Maginn, “A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids”, Journal of Physical Chemistry B,  2012, 116, 10036-10048. http://pubs.acs.org/doi/abs/10.1021/jp3037999 

10. Yong Zhang and Edward J. Maginn, “The Effect of C2 Substitution on Melting Points and Liquid Phase Dynamics of Imidazolium-Based Ionic Liquids: Insights from Molecular Dynamics Simulations”, Physical Chemistry Chemical Physics, 2012, 14(35), 12157-12164. DOI: 10.1039/C2CP41964E

11. Sergey P. Verevkin, Dzmitry H. Zaitsau, Vladimir N. Emel’yanenko, Ricardas V. Rayys, Christoph Schick, Monika Geppert-Rybczynska, Saivenkataraman Jayaraman, and Edward J. Maginn, “Benchmark Values: Thermochemistry of the Ionic Liquid [C4Py][Cl]”, Australian Journal of Chemistry, 2012. 65, 1487-1490.

12.     Andrew S. Paluch, Cameron A. Vitter, Jindal K. Shah and Edward J. Maginn, “A Comparison of the Solvation Thermodynamics of Amino Acid Analogues in Water, 1-Octanol and 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide Ionic Liquids by Molecular Simulation”, Journal of Chemical Physics, 2012, 137, 184505.

13. Eric D. Hazelbaker, Samir Budhathoki, Aakanksha Katihar, Jindal K. Shah, Edward J. Maginn and Sergey Vasenkov, “Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid”, Journal of Physical Chemistry B, 2012, 116, 9141-9151


2011

1. Andrew S. Paluch, Dan D. Cryan III and Edward J. Maginn, “Predicting the Solubility of the Sparingly Soluble Solids 1,2,4,5-Tetramethylbenzene, Phenanthrene, and Fluorene in Various Organic Solvents by Molecular Simulation”, Journal of Chemical Engineering Data (special Festschrift for John M. Prausnitz), 2011, 56, 1587-1595. [DOI: 10.1021/je101251n  ACS Articles on Request]

2. Thomas W. Rosch and Edward J. Maginn, “Reaction Ensemble Monte Carlo Simulations of Complex Molecular Systems”, Journal of Chemical Theory and Computation, 2011, 7, 269-279. [DOI: 10.1021/ct100615j   ACS Articles on Request]

3. Thomas W. Rosch, Wei Shi and Edward J. Maginn, letter to the Editor of AIChE J. (correction to “Molecular Simulation of Ammonia Absorption in the Ionic Liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf2N])”, AIChE Journal, 2009, 55, 2414-2421), AIChE J., 2011, 57, 1100-1101.

4. Andrew S. Paluch, Jindal K. Shah and Edward J. Maginn, “Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation”, Journal of Chemical Theory and Computation, 2011, 7, 1394-1403. [DOI: 10.1021/ct1006746   ACS Articles on Request]

5. Neeraj Rai and Edward J. Maginn, “Vapor-Liquid Coexistence and Critical Behavior of Ionic Liquids via Molecular Simulations”, Journal of Physical Chemistry Letters, 2011, 2, 1439-1443. [DOI: 10.1021/jz200526z   ACS Articles on Request]

6. Hao Wu, Jindal K. Shah, Craig M. Tenney, Thomas W. Rosch and Edward J. Maginn, “Structure and Dynamics of Neat and CO2-Reacted Ionic Liquid Tetrabutylphosphonium 2-Cyanopyrrolide”, Industrial and Engineering Chemistry Research, 2011, 50, 8983-8993. [DOI: 10.1021/ie200518f    ACS Articles on Request]

7. Andrew S. Paluch, David L. Mobley and Edward J. Maginn, “Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation”, Journal of Chemical Theory and Computation, 2011, 7, 2910-2918. [DOI: 10.1021/ct200377w  ACS Articles on Request]

8. Marcos Perez-Blanco and Edward J. Maginn, “Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface”, Journal of Physical Chemistry B, 2011, 115, 10488-10499. [DOI: 10.1021/jp203838j  ACS Articles on Request]

9. Hongjun Liu and Edward J. Maginn, "A Molecular Dynamics Investigation of the Structural and Dynamic Properties of the Ionic Liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide", Journal of Chemical Physics, 2011, 135, 124507.

10 Jindal K. Shah and Edward J. Maginn, "A General and Efficient Monte Carlo Method for Sampling Intramolecular Degrees of Freedom of Branched and Cyclic Molecules", Journal of Chemical Physics, 2011, 135, 134121.


2010

1. Gabriele Raabe and Edward J. Maginn, “Molecular Modeling of the Vapor-Liquid Equilibrium Properties of the Alternative Refrigerant 2,3,3,3-Tetrafluoro-1-propene (HFO-1234yf)”, Journal of Physical Chemistry Letters, 2010, 1, 93-96. DOI: 10.1021/jz900070h
ACS Articles on Request]

2. Mara Freire Martins, Catarina Neves, Artur Silva, Luis Santos, Isabel Marrucho, Luis Paulo Rebelo, Jindal Shah, Edward J. Maginn and Joao Coutinho, “1H NMR and Molecular Dynamics evidence for an Unexpected Interaction on the Origin of Salting-in/out Phenomena”, Journal of Physical Chemistry B, 2010, 114, 2004-2014. [DOI: 10.1021/jp9095634  ACS Articles on Request]

3. Craig M. Tenney and Edward J. Maginn, “Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics”, Journal of Chemical Physics, 2010, 132, 014103.

4. Saivenkataraman Jayaraman, Aidan P. Thompson, Anatole von Lilienfeld, and Edward J. Maginn, “Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts”, Industrial and Engineering Chemistry Research, 2010, 49, 559-571. [DOI: 10.1021/ie9007216    ACS Articles on Request]

5. Edward J. Maginn and J. Richard Elliott, “Historical Perspective and Current Outlook for Molecular Dynamics as a Chemical Engineering Tool”, invited contribution in commemoration of the 100th anniversary of the AIChE, Industrial and Engineering Chemistry Research, 2010, 49, 3059-3078. [DOI: 10.1021/ie901898k ACS Articles on Request]

6. Jindal K. Shah and Edward J. Maginn, “Molecular Dynamics Investigation of Biomimetic Ionic Liquids”, Fluid Phase Equilibria, 2010, 294, 197-205. 

7. Hongjun Liu, Yingxi Zhu and Edward J. Maginn, “Molecular Simulation of Polyelectrolyte Conformational Dynamics Under an AC Electric Field”, Macromolecules, 2010, 43, 4805-4813. [DOI: 10.1021/ma100354f ACS Articles on Request]

8. Christopher Jones and Edward J. Maginn,  “Materials and Processes for Carbon Capture and Sequestration”, Guest Editorial for special issue on carbon capture and sequestration, ChemSusChem, 2010, 3: 863–864. doi: 10.1002/cssc.201000235.

9. Gabriele Raabe and Edward J. Maginn, “Correction to ‘Molecular Modeling of the Vapor-Liquid Equilibrium Properties of the Alternative Refrigerant 2,3,3,3-Tetrafluoro-1-propene (HFO-1234yf)’”, Journal of Physical Chemistry Letters, 2010, 1, 2675. 

10. Andrew Paluch, Saivenkataraman Jayaraman, Jindal K. Shah and Edward J. Maginn, “A Method for Computing the Solubility Limit of Solids: Application to Sodium Chloride in Water and Alcohols”, Journal of Chemical Physics, 2010, 133, 124504.

11. Marcos Perez-Blanco and Edward J. Maginn, “Molecular Dynamics Simulations of CO2 at an Ionic Liquid Interface: Adsorption, Ordering and Interfacial Crossing”, Journal of Physical Chemistry B (cover article), 2010, 36, 11827. [DOI: 10.1021/jp103862v  ACS Articles on Request]

12. Gabriele Raabe and Edward J. Maginn, “A Force Field for 3,3,3,-Fluoro-1-propenes, Including HFO-1234yf”, Journal of Physical Chemistry B, 2010, 114, 10133. [DOI: 10.1021/jp102534z  Click here to retrieve]

13. B. Gurkan, B. F. Goodrich, E. M. Mindrup, L. E. Ficke, M. Massel, S. Seo, T. P. Senftle, H. Wu, M. F. Glaser, J. K. Shah, E. J. Maginn, J. F. Brennecke, and W. F. Schneider, “Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO2 Capture”, Journal of Physical Chemistry Letters 2010, 1, 3494–3499. [DOI: 10.1021/jz101533k ACS Articles on Request]

14. E. J. Maginn, “What to Do with CO2?”, Invited Guest Commentary, Journal of Physical Chemistry Letters, 2010, 1, 3478-3479.


2009

1. Wei Shi and Edward J. Maginn, “Molecular Simulation of Ammonia Absorption in the Ionic Liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf2N])”, AIChE Journal, 2009, 55, 2414-2421. 
DOI: 10.1002/aic.11910

2. Keith E. Gutowski, Burcu Gurkan and Edward J. Maginn, “Force Field for the Atomistic Simulation of the Properties of Hydrazine, Organic Hydrazine Derivatives, and Energetic Hydrizinium Ionic Liquids”, Pure and Applied Chemistry, 2009, 81, 1799-1828. 

3. Xiaochun Zhang, Feng Huo, Zhiping Liu, Wenchuan Wang, Edward Maginn and Wei Shi, “Absorption of CO2 in the Ionic Liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): A Molecular View by Computer Simulations”, Journal of Physical Chemistry B, 2009, 113, 7591-7598. [DOI: 10.1021/jp900403q  ACS Articles on Request]

4. Jason Baxter, Zhixi Bian, Gang Chen, David Danielson, Mildred S. Dresselhaus, Andrei G. Fedorov, Timothy S. Fisher, Christopher W. Jones, Edward Maginn, Uwe Kortshagen, Arumugam Manthiram, Arthur Nozik, Debra Rolison, Timothy Sands, Li Shi, David Sholl, Yiying Wu, “Nanoscale Design to Enable the Revolution in Renewable Energy”, Energy and Environmental Science, 2009, 2, 559-588.

5. Amrish Menjoge, JaNeille Dixon, Joan Brennecke, Edward Maginn and Sergey Vasenkov, “Influence of Water on Diffusion in Imidazolium-Based Ionic Liquids: A Pulsed Field Gradient NMR Study”, Journal of Physical Chemistry B, 2009, 113, 6353-6359. [DOI: 10.1021/jp900902n  ACS Articles on Request]

6. Edward J. Maginn “From Discovery to Data: What Must Happen for Molecular Simulation to Become a Mainstream Chemical Engineering Tool”, invited ‘Perspectives” article, AIChE Journal, 2009, 55, 1304-1310.

7. Edward J. Maginn, “Transforming Molecular Simulation into a Mainstream Chemical Engineering Tool”, Chemical Engineering Progress, 2009, 105, 12.

8. Matthias Buggert, Cesar Cadena, Liudmila Mokrushina, Irina Smirnova, Edward J. Maginn, and Wolfgang Arlt, “COSMO-RS Calculations of Partition Coefficients: Different Tools for Conformational Search”, Chemical Engineering Technology, 2009, 32, 977-986.

9. Edward J. Maginn, “Molecular Simulation of Ionic Liquids: Current Status and Future Opportunities”, Invited review, Journal of Physics: Condensed Matter, 2009, 21, 373101. doi:10.1088/0953-8984/21/37/373101


2008

1. Wei Shi and Edward J. Maginn, “Atomistic Simulation of the Absorption of Carbon Dioxide and Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N])”, Journal of Physical Chemistry B, 2008, 112, 2045-2055. DOI: 10.1021/jp077223x

2. Brian Novak, Edward J. Maginn and Mark J. McCready, “An Atomistic Simulation Study of the Role of Asperities and Indentations on Heterogeneous Bubble Nucleation”, Journal of Heat Transfer - Transactions of the ASME, 2008, 130, 042411.

3. James Larentzos, Craig Powers and Edward J. Maginn, “Atomistic simulation of water adsorption and cation siting in polyoxoniobate materials”, Microporous and Mesoporous Materials, 2008, 116, 532-539. 

4. May Nyman, Craig R. Powers, Francois Bonhomme, Todd M. Alam, Edward J. Maginn, and David T. Hobbs, “Ion Exchange Behavior of One-Dimensional Linked Dodecaniobate Keggin Ion Materials”, Chem. Mater., 2008, 20(7), 2513-2521.

5. Wei Shi and Edward J. Maginn, “Improvement in Molecule Exchange Efficiency in Gibbs Ensemble Monte Carlo: Development and Implementation of the Continuous Fractional Component Move”, Journal of Computational Chemistry, 2008, 29, 2520-2530.

6. Christina Myers, Henry Pennline, David Luebke, Jeffery Ilconich, JaNeille Dixon, Edward J. Maginn and Joan F. Brennecke, “High Temperature Separation of Carbon Dioxide / Hydrogen Mixtures Using Facilitated Supported Liquid Membranes”, Journal of Membrane Science, 2008, 322, 28-31.

7. Keith Gutowski and Edward J. Maginn, “Amine-Functionalized Task-Specific Ionic Liquids: A Mechanistic Explanation for the Dramatic Increase in Viscosity Upon Complexation with CO2 from Molecular Simulation”, Journal of the American Chemical Society, 2008, 130, 14690-14704. 

8. Manish S. Kelkar, Wei Shi and Edward J. Maginn, “Determining the Accuracy of Classical Force Fields for Ionic Liquids: Atomistic Simulation of the Thermodynamic and Transport Properties of 1-Ethyl-3-methylimidazolium Ethylsulfate (]emim][EtSO4]) and Its Mixtures with Water”, Industrial and Engineering Chemistry Research, 2008, 47, 9115-9126. 

9. Wei Shi and Edward J. Maginn, Molecular Simulation and Regular Solution Theory Modeling of Pure and Mixed Gas Absorption in the Ionic Liquids 1-n-Hexyl-3-methylimidazolium Bis(Trifluoromethylsulfonyl)amide ([hmim][Tf2N]), Journal of Physical Chemistry B, 2008, 112, 16710-16720. 


2007

1. B. R. Novak, E. J. Maginn and M. J. McCready, “Comparison of heterogeneous and homogeneous bubble nucleation using molecular simulations”, Physical Review B, 2007, 75, 085413. 

2. May Nyman, James P. Larentzos, Edward J. Maginn, Margaret E. Welk, David Ingersoll, Hyunsoo Park, John B. Parise, Ivor Bull, and François Bonhomme, “Experimental and Theoretical Methods to Investigate Extraframework Species in a Layered Material of Dodecaniobate Anions”, Inorganic Chemistry, 2007, 46(6) pp 2067 – 2079.

3. Daniel Strasser, Fabien Goulay, Manish S. Kelkar, Edward J. Maginn and Stephen R. Leone, “Photoelectron Spectrum of Isolated Ion-Pairs in Ionic Liquid Vapor”, Journal of Physical Chemistry A, 2007, 111, 3191-3195.

4. Manish S. Kelkar and Edward J. Maginn, “Effect of Temperature and Water Content on the Shear Viscosity of the Ionic Liquid 1-ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide As Studied by Atomistic Simulations”, Journal of Physical Chemistry B, 2007, 111, 4867-4876.

5. Wei Shi and Edward J. Maginn, “Continuous Fractional Component Monte Carlo: An Adaptive Biasing Method for Open System Atomistic Simulations”, Journal of Chemical Theory and Computation, 2007, 3, 1451-1463. 

6. James Larentzos, William F. Schneider and Edward J. Maginn, “A Transferable Force Field for Water Adsorption in Cation Exchanged Titanosilicates”, Industrial and Engineering Chemistry Research, 2007, 46, 5754-5765. 

7. Manish S. Kelkar, Jake L. Rafferty, Edward J. Maginn and J. Ilja Siepmann, “Prediction of Viscosities and Vapor-Liquid Equilibria for Five Polyhydric Alcohols by Molecular Simulation”, Fluid Phase Equilibria, 2007, 260, 218-231.

8. Manish S. Kelkar and Edward J. Maginn, “Calculating the Enthalpy of Vaporization of Ionic Liquid Clusters”, Journal of Physical Chemistry B., 2007, 111, 9424-9427.

9. Edward J. Maginn, “Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids”, invited article for Accounts of Chemical Research, 2007, 40, 1200-1207.

10. Saivenkataraman Jayaraman and Edward J. Maginn, “Computing the Melting Point and Thermodynamic Stability of the Orthorhombic and Monoclinic Polymorphs of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Chloride”, Journal of Chemical Physics, 2007, 127, 214504.


2006

1. David J. Couling, Randall J. Bernot, Kathryn M. Docherty, JaNeille K. Dixon, and Edward J. Maginn, “Assessing the factors responsible for ionic liquid toxicity to aquatic organisms via quantitative structure-property relationship modeling”, Green Chemistry, 2006, 8, 82-90.

2. Cesar Cadena, Qi. Zhao, Randall Q. Snurr and Edward J. Maginn, “Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids”, J. Physical Chemistry B., 2006, 110, 2821-2832. 

3. David M. Eike and Edward J. Maginn, “Atomistic Simulation of Solid-Liquid Coexistence for Molecular Systems: Application to Triazole and Benzene”, Journal of Chemical Physics, 2006, 124, 164503. 

4. J. M. Crosthwaite, M. J. Muldoon, S. N. V. K. Aki, E. J. Maginn and J. F. Brennecke, “Liquid phase behavior of ionic liquids with alcohols: Experimental studies and modeling”, J. Physical Chemistry B, 2006, 110,  9354-9361.

5. Jessica L. Anderson, JaNeille K. Dixon, Edward J. Maginn and Joan F. Brennecke, “Measurement of SO2 Solubility ion Ionic Liquids”, J. Physical Chemistry B., 2006, 110, 15059-15062.

6. C. Cadena and E. J. Maginn, "Molecular simulation study of some thermophysical and transport properties of triazolium-based ionic liquids", Journal of Physical Chemistry B, 2006, 110, 18026-18039.

7. T. I. Morrow and E. J. Maginn, "Isomolar-semigrand ensemble molecular dynamics: Application to vapor-liquid equilibrium of the mixture methane/ethane", Journal of Chemical Physics, 2006, 125, 204712.


2005

1. David M. Eike, Joan F. Brennecke, and Edward J. Maginn, “Toward a Robust and General Molecular Simulation Method for Computing Solid-Liquid Coexistence”, Journal of Chemical Physics, 2005, 122, 014115-1 – 014115-12. 

2. François Bonhomme, James P. Larentzos, Todd M. Alam, Edward J. Maginn and May Nyman, “Synthesis, Structural Characterization, and Molecular Modeling of Dodecaniobate Keggin Chain Materials”, Inorganic Chemistry, 2005, 44, 1774-1785. 

3. Timothy I. Morrow and Edward J. Maginn, “Isomolar Semigrand Ensemble Molecular Dynamics: Development and Application to Liquid-Liquid Equilibria”, Journal of Chemical Physics, 2005, 122, 054504-1 – 054504-17. 

4. Jennifer L. Anthony, Jessica L. Anderson, Edward J. Maginn and Joan F. Brennecke, “Anion Effects on Gas Solubility in Ionic Liquids”, Journal of Physical Chemistry B, 2005, 109, 6366-6374. 

5. Jindal K. Shah and Edward J. Maginn, “Monte Carlo Simulations of Gas Solubility in the Ionic Liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate”, J. Physical Chemistry B., 2005, 109, 10395-10405.

6. J. M. Crosthwaite, S. N. V. K. Aki, E. J. Maginn and J. F. Brennecke, “Liquid Phase Behavior of Imidazolium-Based Ionic Liquids with Alcohols: Effect of Hydrogen Bonding and Non-Polar Interactions”, Fluid Phase Equilibria, 2005, 228, 303-309.

7. Manish S. Kelkar and Edward J. Maginn, “Rapid Shear Viscosity Calculation by Momentum Impulse Relaxation Molecular Dynamics”, J. Chemical Physics, 2005, 123, 224904.


2000-2004

1. M. D. Macedonia, D. D. Moore, E. J. Maginn, and M. M. Olken, “Adsorption Studies of Methane, Ethane, and Argon in the Zeolite Mordenite: Molecular Simulations and Experiments”, Langmuir, 2000, 16, 3823-3834.

2. G. Arya, E. J. Maginn and H.-C. Chang, “Efficient Viscosity Estimation from Molecular Dynamics Simulation via Momentum Impulse Relaxation”, Journal of Chemical Physics, 2000, 113, 2079-2087.

3. M. D. Macedonia and E. J. Maginn, “Impact of Confinement on Zeolite Cracking Selectivity via Monte Carlo Integration”, AIChE Journal, 2000. 46, 2504-2517.

4. L. I. Kioupis and E. J. Maginn, “Impact of Molecular Architecture on the High-Pressure Rheology of Hydrocarbon Fluids”, Journal of Physical Chemistry B, 2000, 104, 7774-7783.

5. R. I. Nooney, M. Kalyanaraman, G. Kennedy, and E. J. Maginn, “Heavy Metal Remediation Using Functionalized Mesoporous Silicas with Controlled Macrostructure”, Langmuir, 2001, 17, 528-533.

6. G. Arya, E. J. Maginn and H. –C. Chang, “Effect of Surface Energy Barrier on Sorbate Diffusion in AlPO-5”, Journal of Physical Chemistry B, 2001. 105, 2725-2735.

7. G. Arya, H.-C. Chang, and E. J. Maginn, “A Critical Comparison of Equilibrium, Nonequilibrium and Boundary-Driven Molecular Dynamics Techniques for Studying Transport in Microporous Materials”, Journal of Chemical Physics, 2001, 115, 8112-8124.

8.  J. L. Anthony, E. J. Maginn and J. F. Brennecke, “Solution Thermodynamics of Imidazolium-Based Ionic Liquids in Water”, Journal of Physical Chemistry B, 2001, 105, 10942-10949.

9. J. F. Brennecke and E. J. Maginn, "Ionic Liquids: Innovative Fluids for Chemical Processing" AIChE Journal  2001, 47, 2384-2389 (invited “Perspectives” article).

10. L. I. Kioupis and E. J. Maginn, “Pressure-Enthalpy Driven Molecular Dynamics for Thermodynamic Property Calculation: I. Methodology”, Fluid Phase Equilibria, 2002, 200, 75-92.

11. L. I. Kioupis, G. Arya and E. J. Maginn, “Pressure-Enthalpy Driven Molecular Dynamics for Thermodynamic Property Calculation: II. Applications”, Fluid Phase Equilibria, 2002, 200, 93-110.

12. J. Shah, J. F. Brennecke, and E. J. Maginn, “Thermodynamic Properties of the Ionic Liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo Simulations”, Green Chemistry, 2002, 4, 112-118.

13. J. L. Anthony, E. J. Maginn and J. F. Brennecke, “Solubilities and Thermodynamic Properties of Gases in the Ionic Liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate”, Journal of Physical Chemistry B., 2002, 106, 7315-7320.

14. T. I. Morrow and E.  J. Maginn, “Molecular Dynamics Study of the Ionic Liquid 1-n-butyl-3-methyl-imidazolium hexafluorophosphate”, Journal of Physical Chemistry B, 2002, 106, 12807-12813.

15. G. Arya, H. –C. Chang and E. J. Maginn, “Molecular Simulations of Knudsen Wall Slip: Effect of Wall Morphology”, Molecular Simulation, 2003, 29, 697-709.

16. G. Arya, H. –C. Chang and E. J. Maginn, “Knudsen Diffusivity of a Hard Sphere in a Rough Slit Pore”, Physical Review Letters, 2003, 91, 026102-1 – 026102-4. 

17. D. Eike, J. F. Brennecke, and E. J. Maginn, “Predicting Melting Points of Quaternary Ammonium Ionic Liquids”, Green Chemistry, 2003, 5, 323-328. 

18. Timothy I. Morrow, and Edward J. Maginn, correction to “Molecular Dynamics Study of the Ionic Liquid 1-n-butyl-3-methyl-imidazolium hexafluorophosphate”, Journal of Physical Chemistry B, 2003, 107, 9160.

19. T. I. Morrow and E. J. Maginn, “Density, Local Composition and Diffusivity of Aqueous Choline Chloride Solutions: A Molecular Dynamics Study”, Fluid Phase Equilibria, 2004, 217, 97-104. 

20. Jennifer L. Anthony, Sudhir N.V.K. Aki, Edward J. Maginn, and Joan F. Brennecke, “Feasibility of Using Ionic Liquids for Carbon Dioxide Capture,” International Journal of Environmental Technology and Management, 2004, 4, 105-115.

21. Jindal K. Shah and Edward J. Maginn, “A Monte Carlo Simulation Study of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Hexafluorophosphate: Liquid Structure, Volumetric Properties, and Infinite Dilution Solution Thermodynamics of CO2”, Fluid Phase Equilibria2004, 222-223, 195-203.

22. Jacob M. Crosthwaite, Sudhir N. V. K. Aki, Edward J. Maginn and Joan F. Brennecke, “Liquid Phase Behavior of Imidazolium-Based Ionic Liquids with Alcohols”, Journal of Physical Chemistry B, 2004, 108, 5113-5119. 

23. David Eike, Joan F. Brennecke, and Edward J. Maginn, “Predicting Infinite-Dilution Activity Coefficients of Organic Solutes in Ionic Liquids”, Industrial and Engineering Chemistry Research, 2004, 43, 1039-1048.

24. Cesar Cadena, Jennifer L. Anthony, Jindal K. Shah, Timothy I. Morrow, Joan F. Brennecke and Edward J. Maginn, “Why is CO2 So Soluble in Imidazolium-based Ionic Liquids?”, Journal of the American Chemical Society, 2004, 126, 5300-5308. 

25. James P. Larentzos, Abraham Clearfield, Akilesh Tripathi and Edward J. Maginn, “A Molecular Modeling Investigation of Cation and Water Siting in Crystalline Silicotitanates”, Journal of Physical Chemistry B, 2004, 108, 17560-17570. 


1993-1999

1. E. J. Maginn, A. T. Bell, and D. N. Theodorou, “Transport Diffusivity of Methane in Silicalite from Equilibrium and Nonequilibrium Simulations”, Journal of Physical Chemistry, 1993, 97, 4173-4181.

2. E. J. Maginn, A. T. Bell, and D. N. Theodorou, “Sorption Thermodynamics, Siting and Conformation of Long n-Alkanes in Silicalite as Predicted by Configurational-Bias Monte Carlo Integration”, Journal of Physical Chemistry, 1995, 99, 2057-2079.

3. E. J. Maginn, A. T. Bell, D. N. Theodorou, “Dynamics of Long n-Alkanes in Silicalite: A Hierarchical Simulations Approach”, Journal of Physical Chemistry, 1996, 100, 7155-7173.

4. R. Runnebaum and E. J. Maginn “Molecular Dynamics Simulations of Alkanes in the Zeolite Silicalite: Evidence for Resonant Diffusion Effects”, Journal of Physical Chemistry B, 1997, 101, 6394-6408.

5. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, “Molecular Dynamics Simulations of Polar Polymer Brushes”, Macromolecules, 1998, 31, 3116-3129.

6. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, “ A Molecular Dynamics Study of Macromolecules in Good Solvents: Comparison with Dielectric Spectroscopy Experiments”, Journal of Chemical Physics, 1998, 109, 5078-5088.

7. M. D. Macedonia and E. J. Maginn, “Pure and Binary Component Sorption Equilibria of Light Hydrocarbons in the Zeolite Silicalite from Grand Canonical Monte Carlo Simulations”, Fluid Phase Equilibria, 1999, 158-160, 19-27.

8. L. I. Kioupis and E. J. Maginn, “Rheology, Dynamics and Structure of Hydrocarbon Blends. A Molecular Dynamics Study of n-Hexane / n-Hexadecane Mixtures”, The Chemical Engineering Journal, 1999, 74, 129-146 (invited paper for special edition on molecular modeling). 

9. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, “Concentration and Size Dependence of Dielectric Strength and Dielectric Relaxation of Polymers in Solutions of a Theta Solvent via Molecular Dynamics Simulations”, Macromolecules, 1999, 32, 1284-1292.

10. M. D. Macedonia and E. J. Maginn, “A Biased Grand Canonical Monte Carlo Method for Simulating Adsorption Using All-Atom and Branched United Atom Models”, Molecular Physics, 1999, 96, 1375-1390.11. 

11. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, “Molecular Dynamics Simulations of Dielectric Relaxation of Concentrated Polymer Solutions”, Journal of Chemical Physics, 1999, 111, 1325-1334.

12. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, “Dielectric Relaxation of Dipole-inverted Polar Polymers as Studied by Computer Simulations”, Macromolecules, 1999, 32, 6679-6686.

13. L. I. Kioupis and E. J. Maginn, “Molecular Simulation of Poly-alpha-olefin Synthetic Lubricants: Impact of Molecular Architecture on Performance Properties”, Journal o f Physical Chemistry B, 1999, 103, 10781-10790.

  © Edward Maginn 2017 ed@nd.edu