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MCCCS Towhee Publications

 

 

Overview
    This section contains a list of papers, books, and theses that either utilize the Towhee code, or at least reference it in their work. If you have published a paper using Towhee and wish to have it included here please contact Marcus G. Martin with the reference. The publications are arranged by year of publication and then alphabetical by author.
2013
  • L. J. Abbott; K. E. Hart; C. M. Colina; "Polymatic: a generalized simulated polymerization algorithm for amorphous polymers", Theoretical Chemistry Accounts 132 1334 (2013).
  • A. Börjesson; E. Erdtman; P. Ahlström; M. Berlin; T. Andersson; K. Bolton; "Molecular modelling of oxygen and water permeation in polyethylene", Polymer 54 2988-2998 (2013).
  • A.-F. Cosseron; T. J. Daou; L. Tzanis; H. Nouali; I. Deroche; B. Coasne; V. Tchamber; "Adsorption of volatile organic compounds in pure silica CHA, *BEA, MFI and STT-type zeolites", Microporous and Mesoporous Materials 173 147-154 (2013).
  • K. E. Hart; L. J. Abbott; C. M. Colina; "Analysis of force fields and BET theory for polymers of intrinsic microporosity", Mol. Simulat. 39 397-404 (2013).
  • Y. Houndonougbo;, C. Signer; N. He; W. Morris; H. Furukawa; K. G. Ray; D. L. Olmsted; M. Asta; B. B. Laird; O. M. Yaghi; "A Combined Experimental-Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks", J. Phys. Chem. C 117 10326-10335 (2013).
  • H. Manzano; L. Gartzia-Rivero; J. Bañuelos; I. López-Arbeloa; "Ultraviolet-Visible Dual Absorption by Single BODIPY Dye Confined in LTL Zeolite Nanochannels", J. Phys. Chem. C 117 13331-13336 (2013).
  • M. G. Martin; "MCCCS Towhee: a tool for Monte Carlo molecular simulation", Mol. Simulat. 39 1212-1222 (2013).
  • L. Narasimhan; B. Kuchta; O. Schaef; P. Brunet; P. Boulet; "Mechanism of adsorption of p-cresol uremic toxin into faujasite zeolites in presence of water and sodium cations - A Monte Carlo study", Microporous and Mesoporous Materials 173 70-77 (2013).
  • G. Raabe; "Molecular Simulation Studies on the Vapor-Liquid Phase Equilibria of Binary Mixtures of R-1234yf and R-1234ze(E) with R-32 and CO2", J. Chem. Eng. Data 58 1867-1873 (2013).
  • G. Raabe; "Molecular Simulation Studies on the Thermophysical Properties of the Refrigerant Blend R-445A", J. Chem. Eng. Data 58 3470-3476 (2013).
  • K. S. Rane; S. Murali; J. R. Errington; "Monte Carlo Simulation Methods for Computing Liquid-Vapor Saturation Properties of Model Systems", J. Chem. Theory Comput. 9 2552-2566 (2013).
  • Y. Sun; H. Sun; "Interactions of hydrogen molecules with complexes of lithium cation and aromatic nitrogen-containing heterocyclic anions", J. Mol. Model. 19 1641-1650 (2013).
2012
  • V. S. Amar; K. M. Benjamin; "Molecular Simulation of Physisorption during Catalytic Supercritical Water Gasification", South Dakota School of Mines & Technology Dissertation (2012).
  • S. N. Chakraborty; L. D. Gelb; "A Monte Carlo Simulation Study of Methane Clathrate Hydrates Confined in Slit-Shaped Pores", J. Phys. Chem. B 116 2183-2197 (2012).
  • J. Feldt; R. A. Mata; J. M. Dieterich; "Atomdroid: A Computational Chemistry Tool for Mobile Platforms", J. Chem. Inf. Model. 52 1072-1078 (2012).
  • D. A. Gomez; A. F. Combariza; G. Sastre; "Confinement effects in the hydrogen adsorption on paddle wheel containing metal-organic frameworks", Phys. Chem. Chem. Phys. 14 2508-2517 (2012).
  • G. Kamath; M. Ketko; G. A. Baker; J. J. Potoff; "Monte Carlo predictions of phase equilibria and structure for dimethyl ether + sulfur dioxide and dimethyl ether + carbon dioxide", J. Chem. Phys. 136 044514 (2012).
  • D. Laage; W. H. Thompson; "Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model", J. Chem. Phys. 136 044513 (2012).
  • A. Lucia; B. M. Bonk; R. R. Waterman; A. Roy; "A multi-scale framework for multi-phase equilibrium flash", Computers and Chemical Engineering 36 79-98 (2012).
  • S. T. Meek; S. L. Teich-McGoldrick; J. J. Perry IV; J. A. Greathouse; M. D. Allendorf; "Effects of Polarizability on the Adsorption of Noble Gases at Low Pressures in Monohalogenated Isoreticular Metal-Organic Frameworks", J. Phys. Chem. C 116 19765-19772 (2012).
  • Y.-L. Miao; H. Sun; L. Wang; Y.-X. Sun; "Predicting Hydrogen Storage Performances in Porous Aromatic Frameworks Containing Carboxylate Functional Groups with Divalent Metallic Cations", Acta Phys. Chim. Sin. 28 547-554 (2012).
  • A. A. Milischuk; V. Krewald; B. M. Ladanyi; "Water dynamics in silica nanopores: The self-intermediate scattering functions", J. Chem. Phys. 136 224704 (2012).
  • S. Moodley; E. Johansson; K. Bolton; D. Ramjugernath; "Phase-dependent energy cross-parameters in a monatomic binary fluid system", Mol. Simulat. 38 838-849 (2012).
  • W. Morris; N. He; K. G. Ray; P. Klonowski; H. Furukawa; I. N. Daniels; Y. A. Houndonougbo; M. Asta; O. M. Yaghi; B. B. Laird; "A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks", J. Phys. Chem. C 116 24084-24090 (2012).
  • E. Paulechka; K. Kroenlein; A. Kazakov; M. Frenkel; "A Systematic Approach for Development of an OPLS-Like Force Field and Its Application to Hydrofluorocarbons", J. Phys. Chem. B 116 14389-14397 (2012).
  • G. Raabe; "Molecular Modeling of Fluoropropene Refrigerants", J. Phys. Chem. B 116 5744-5751 (2012).
  • A. L. Robinson; V. Stavila; T. R. Zeitler; M. I. White; S. M. Thornberg; J. A. Greathouse; M. D. Allendorf; "Ultrasensitive Humidity Detection Using Metal-Organic Framework-Coated Microsensors", Anal. Chem. 84 7043-7051 (2012).
  • D. E. Spearot; A. Sudibjo; V. Ullal; A. Huang; "Molecular Dynamics Simulations of Diffusion of O2 and N2 Penetrants in Polydimethylsiloxane-Based Nanocomposites", J. Eng. Mat. Tech. 134 021013 (2012).
  • T. D. Tran; "Molecular Simulation of Carbon Dioxide Capture on Elastic Layered Metal-Organic Framework Adsorbents", University of Michigan Dissertation (2012).
  • K. Yu; J. R. Schmidt; "Many-body effects are essential in a physically motivated CO2 force field", J. Chem. Phys. 136 034503 (2012).
  • T. R. Zeitler; M. D. Allendorf; J. A. Greathouse; "Grand Canonical Monte Carlo Simulation of Low-Pressure Methane Adsorption in Nanoporous Framework Materials for Sensing Applications", J. Phys. Chem. C 116 3492-3502 (2012).
2011
  • J. Dai; L. Wang; Y. Sun; L. Wang; H. Sun; "Prediction of thermodynamic, transport and vapor-liquid equilibrium properties of binary mixtures of ethylene glycol and water", Fluid Phase Equilibria 301 137-144 (2011).
  • S. Deublein; B. Eckl; J. Stoll; S. V. Lishchuk; G. Guevara-Carrion; C. W. Glass; T. Merker; M. Bernreuther; H. Hasse;, J. Vrabec; "ms2: A molecular simulation tool for thermodynamic properties" Computer Physics Communications 182 2350-2367 (2011).
  • C. Engin; T. Merker; J. Vrabec; H. Hass; "Flexible or rigid molecular models? A study on vapour-liquid equilibrium properties of ammonia", Mol. Phys. 109 619-624 (2011).
  • C. Engin; J. Vrabec; H. Hasse; "On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour-liquid equilibria; partial charge based models for 59 real fluids", Mol. Phys. 109 1975-1982 (2011).
  • L. D. Gelb; S. N. Chakraborty; "Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: Application to metals described by embedded-atom potentials", J. Chem. Phys. 135 224113 (2011).
  • S. Kondrat; N. Georgi; M. V. Fedorov; A. A. Kornyshev; "A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations", Phys. Chem. Chem. Phys. 13 11359-11366 (2011).
  • G. S. Larsen; P. Lin; K. E. Hart; C. M. Colina; "Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity", Macromolecules 44 6944-6951 (2011).
  • G. S. Larsen; P. Lin; F. R. Siperstein; C. M. Colina; "Methane adsorption in PIM-1", Adsorption 17 21-26 (2011).
  • D. D. Li; M. L. Greenfield; "High Internal Energies of Proposed Asphaltene Structures", Energy Fuels 25 3698-3705 (2011).
  • L. F. G. Martins; A. J. Palace Carvalho; J. P. Prates Ramalho; E. J. M. Filipe; "Excess Thermodynamic Properties of Mixtures Involving Xenon and Light Alkanes: A Study of Their Temperature Dependence by Computer Simulation", J. Phys. Chem. B 115 9745-9765 (2011).
  • A. A. Milischuk; B. M. Ladanyi; "Structure and dynamics of water confined in silica nanopores", J. Chem. Phys. 135 174709 (2011).
  • Ramanjaneyulu M; P. Silambujanaki; M. S. Kumar; "Novel Drug Design For Glaucoma and Non Insulin Dependent Diabetes Mellitus : A Better Lead Design By Binding Free Energy Calculations", J. Comput. Method. Mol. Design 1 73-87 (2011).
  • L. Vlcek; A. A. Chialvo; D. R. Cole; "Optimized Unlike-Pair Interactions for Water-Carbon Dioxide Mixtures Described by the SPC/E and EPM2 Models", J. Phys. Chem. B 115 8775-8784 (2011).
  • A. Vrhovšek; O. Gereben; A. Jamnik; L. Pusztai; "Hydrogen Bonding and Molecular Aggregates in Liquid Methanol, Ethanol, and 1-Propanol", J. Phys. Chem. B 115 13473-13488 (2011).
  • L. Wang; Y. Sun; H. Sun; "Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage", Faraday Discuss. 151 143-156 (2011).
  • K. Yu; J. G. McDaniel; J. R. Schmidt; "Physically Motivated, Robust, ab Initio Force Fields for CO2 and N2", J. Phys. Chem. B 115 10054-10063 (2011).
  • P. Zhu; X. You; L. R. Pratt; K. D. Papadopoulos; "Generalizations of the Fuoss approximation for ion pairing", J. Chem. Phys. 134 054502 (2011).
  • X. Zhang; X. Han; W. Xu; "A Computer Simulation Study On Lewis Acid-Base Interactions And Cooperative C-H-O Weak Hydrogen Bonding In Various CO2 Complexes", J. Theor. Comput. Chem. 10 483-508 (2011).
2010
  • S. Aparicio; M. Atilhan; "Molecular dynamics simulations of volumetric thermophysical properties of natural gases", ISBN 978-953-307-112-1 (2010).
  • D. Bessières; M.M. Piñeiro; G. De Ferron; F. Plantier; "Analysis of the orientational order effect on n-alkanes: Evidences on experimental response functions and description using Monte Carlo molecular simulation", J. Chem. Phys. 133 074507 (2010).
  • R. P. M. F. Bonifácio; L. F. G. Martins; C. McCabe; E. J. M. Filipe; "On the Behavior of Solutions of Xenon in Liquid n-Alkanes: Solubility of Xenon in n-Pentane and n-Hexane", J. Phys. Chem. B 114 15897-15904 (2010).
  • G. C. Boulougourisa; L. D. Peristeras; I. G. Economou; D. N. Theodorou; "Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations", J. of Supercritical Fluids 55 503-509 (2010).
  • D. Dellis; J. Samios; "Molecular force field investigation for Sulfur Hexafluoride: A computer simulation study", Fluid Phase Equilibria 291 81-89 (2010).
  • D. Dellis; I. Skarmoutsos; J. Samios; "Molecular simulations of benzene and hexafluorobenzene using new optimized effective potential models: Investigation of the liquid, vapor-liquid coexistence and supercritical fluid phases", J. Mol. Liquids 153 25-30 (2010).
  • M. Diaz Campos; "Uncertainties in Shale Gas in-place calculations: Molecular Simulation approach", University of Oklahoma thesis (2010).
  • X. Li; F. Li; Y. Shi; Q. Chena; H. Sun; "Predicting water uptake in poly(perfluorosulfonic acids) using force field simulation methods", Phys. Chem. Chem. Phys. 12 14543-14552 (2010).
  • A. Maaβ; L. Nikitina; T. Clees; K. N. Kirschner; D. Reith; "Multi-objective optimisation on the basis of random models for ethylene oxide", Mol. Simulat. 36 1208-1218 (2010).
  • T. Merker; C. Engin; J. Vrabec; H. Hasse; "Molecular model for carbon dioxide optimized to vapor-liquid equilibria", J. Chem. Phys. 132 234512 (2010).
  • S. Moodley; K. Bolton; D. Ramjugernath; "Monte Carlo simulations of vapor-liquid-liquid equilibrium of some ternary petrochemical mixtures", Fluid Phase Equilibria 299 24-31 (2010).
  • S. Moodley; E. Johansson; K. Bolton; D. Ramjugernath; "Gibbs ensemble Monte Carlo simulations of binary vapour-liquid-liquid equilibrium: application to n-hexane-water and ethane-ethanol systems", Mol. Simulat. 36 758-762 (2010).
  • W. Morris; B. Leung; H. Furukawa; O. K. Yaghi; N. He; H. Hayashi; Y. Houndonougbo; M. Asta; B. B. Laird; O. M. Yaghi; "A Combined Experimental-Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks", J. Am. Chem. Soc. 132 11006-11008 (2010).
  • L. Narasimhan; P. Boulet; B. Kuchta; C. Vagner; O. Schäf; R. Denoyel; "Adsorption of paracresol in silicalite-1 and pure silica faujasite. A comparison study using molecular simulation", Applied Surface Science 256 5470-5474 (2010).
  • A. J. Palace Carvalho; J. P. Prates Ramalho; "Molecular simulation of C60 adsorption onto a TiO2 rutile (1 1 0) surface", Applied Surface Science 256 5365-5369 (2010).
  • E. Paulechka; A. Kazakov; M. Frenkel; "Monte Carlo Simulation of Vapor-Liquid Equilibria for Perfluoropropane (R-218) and 2,3,3,3-Tetrafluoropropene (R-1234yf)", International Journal of Thermophysics 31 462-474 (2010).
  • G. Raabe; E. J. Maginn; "A Force Field for 3,3,3-fluoro-1-propenes, including HFO-1234yf", J. Phys. Chem. B. 114 10133-10142 (2010).
  • G. Raabe; E. J. Maginn; "Molecular Modeling of the Vapor-Liquid Equilibrium Properties of the Alternative Refrigerant 2,3,3,3-Tetrafluoro-1-propene (HFO-1234yf)", J. Phys. Chem. Lett. 1 93-96 (2010).
  • M. Tafipolsky; S. Amirjalayer; R. Schmid; "Atomistic theoretical models for nanoporous hybrid materials", Microporous and Mesoporous Materials 129 304-318 (2010).
  • A. Vrhovšek; O. Gereben; S. Pothoczki; M. Tomšič; A. Jamnik; S. Kohara; L. Pusztai; "An approach towards understanding the structure of complex molecular systems: the case of lower aliphatic alcohols", J. Phys.: Condens. Matt. 22 404214 (2010).
  • I. Vyalov; M. Kiselev; T. Tassaing; J. C. Soetens; A. Idrissi; "Investigation of the Local Structure in Sub and Supercritical Ammonia Using the Nearest Neighbor Approach: A Molecular Dynamics Analysis", J. Phys. Chem. B 114 15003-15010 (2010).
  • W. Xu; J. Yang; "A Computer Simulation Study on Self- and Cross-Aggregation of Multiple Polar Species in Supercritical Carbon Dioxide", J. Phys. Chem. A 114 5414-5428 (2010).
  • W. Xu; J. Yang; "Computer Simulations on Aggregation of Acetic Acid in the Gas Phase, Liquid Phase, and Supercritical Carbon Dioxide", J. Phys. Chem. A 114 5377-5388 (2010).
  • L. Zhang; M. L. Greenfield; "Rotational relaxation times of individual compounds within simulations of molecular asphalt models", J. Chem. Phys. 132 184502 (2010).
2009
  • S. Aparicio; R. Alcaldea; "The green solvent ethyl lactate: an experimental and theoretical characterization", Green Chem. 11 65-78 (2009).
  • D. A. Bernard-Brunel; J. J. Potoff; "Effect of torsional potential on the predicted phase behavior of n-alkanes", Fluid Phase Equilibria 279 100-104 (2009).
  • P. Boulet; L. Narasimhan; D. Berg'e-Lefranc; B. Kuchta; O. Schäf; R. Denoyel; "Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations". J. Mol. Model. 15 573-579 (2009).
  • J. K. Brennan; M. Lisal; "CECAM Workshop:'Dissipative particle dynamics: addressing deficiencies and establishing new frontiers'(16-18 July 2008, Lausanne, Switzerland) Report" Mol. Simulat. 35 766-769 (2009).
  • M. Büttner; L. Xiao; L. Mandeltort; S. Edington; J. K. Johnson; J. T. Yates Jr.; "Enhancement of Adsorption Inside Single-Walled Carbon Nanotubes: Li Doping Effect on n-Heptane van der Waals Bonding", J. Phys. Chem. C 113 4829-4838 (2009).
  • J. Fu; H. Sun; "An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials", J. Phys. Chem. C 113 21815-21824 (2009).
  • J. A. Greathouse; T. L. Kinnibrugh; M. D. Allendorf; "Adsorption and Separation of Noble Gases by IRMOF-1: Grand Canonical Monte Carlo Simulations", Ind. Eng. Chem. Res. 48 3425-3431 (2009).
  • T. S. Gulmen; W. H. Thompson; "Grand Canonical Monte Carlo Simulations of Acetonitrile Filling of Silica Pores of Varying Hydrophilicity/Hydrophobicity", Langmuir 25 1103-1111 (2009).
  • K. E. Gutowski; B. Gurkan; E. J. Maginn; "Force field for the atomistic simulation of the properties of hydrazine, organic hydrazine derivatives, and energetic hydrazinium ionic liquids", Pure Appl. Chem. 81 1799-1828 (2009).
  • B. B. Laird; Y. A. Houndonougbo; K. Kuczera; "Phase Equilibrium, Structure, and Transport Properties of Carbon-Dioxide Expanded Liquids: A Molecular Simulation Study", ACS Symposium Series 1006 41-65 (2009).
  • A. Lajovic, M. Tomšič, G. Fritz-Popovski, L. Vlček and A. Jamnik, "Exploring the Structural Properties of Simple Aldehydes: A Monte Carlo and Small-Angle X-ray Scattering Study", J. Phys. Chem. B 113 9429-9435 (2009).
  • Y. Liu; X. Li; L. Wang; H. Sun; "Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods", Fluid Phase Equilibria 285 19-23 (2009).
  • L. Liu; L. Zhao; H. Sun; "Simulation of NH3 Temperature-Programmed Desorption Curves Using an ab Initio Force Field", J. Phys. Chem. C 113 16051-16057 (2009).
  • E. J. Maginn; "From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool", AIChE J. 55 1304-1310 (2009).
  • L. Narasimhan; P. Boulet; B. Kuchta; O. Schaef; R. Denoyel; P. Brunet; "Molecular Simulations of Water and Paracresol in MFI Zeolite - A Monte Carlo Study", Langmuir 25 11598-11607 (2009).
  • J. P. O'Connell; R. Gani; P. M. Mathias; G. Maurer; J. D. Olson; P. A. Crafts; "Thermodynamic Property Modeling for Chemical Process and Product Engineering: Some Perspectives", Ind. Eng. Chem. Res. 48 4619-4637 (2009).
  • R. B. Rankin; J. Liu; A. D. Kulkarni; J. K. Johnson; "Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study", J. Phys. Chem. C 113 16906-16914 (2009).
  • N. Sokkalingam; G. Kamath; M. Coscione; J. J. Potoff; "Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman", J. Phys. Chem. B 113 10292-10297 (2009).
  • C. M. Tenney; "Molecular Simulation of Carbon Dioxide Adsorption for Carbon Capture and Storage", University of Michigan Dissertation (2009).
  • A. O. Yazaydin; R. W. Thompson; "Computing Adsorbate/Adsorbent Binding Energies and Henry's Law Constants from Molecular Simulations", Environmental Engineering Science 26 297-304 (2009).
  • Andreas Vitalis; Rohit V. Pappu; "Chapter 3 Methods for Monte Carlo Simulations of Biomacromolecules", Annual Reports in Computational Chemistry 5 49-76 (2009).
2008
  • F. H. Case; J. Brennan; A. Chaka; K. D. Dobbs; D. G. Friend; P. A. Gordon; J. D. Moore; R. D. Mountain; J. D. Olson; R. B. Ross; M. Schiller; V. K. Shen; E. A. Stahlberg; "The fourth industrial fluid properties simulation challenge", Fluid Phase Equilibria 274 2-9 (2008).
  • B. Eckl; J. Vrabec; H. Hasse; "On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example", Fluid Phase Equilibria 274 16-26 (2008).
  • A. L. Frischknecht; M. G. Martin; "Simulation of the Adsorption of Nucleotide Monophosphates on Carbon Nanotubes in Aqueous Solution", J. Phys. Chem. C 112 6271-6278 (2008).
  • M. H. Ketko; J. Rafferty; J. I. Siepmann; J. J. Potoff; "Development of the TraPPE-UA force field for ethylene oxide", Fluid Phase Equilibria 274 44-49 (2008).
  • X. Li; L. Zhao; T. Cheng; L. Liu; H. Sun; "One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide", Fluid Phase Equilibria 274 36-43 (2008).
  • X.-F. Li; L.-F. Zhao; H, Sun; "Comparison of GEMC and GDI Methods in Prediction of the Fluid Vapor-liquid Equilibrium", Acta Phys. Chim. Sin. 24 1824-1830 (2008).
  • L. Liu; J. Fu; H. Sun; "Prediction of adsorption of small molecules in porous materials based on ab initio force field method", Science in China Series B: Chemistry 51 760-767 (2008).
  • C. D. Lorenz; J. Faraudo; A. Travesset; "Hydrogen Bonding and Binding of Polybasic Residues with Negatively Charged Mixed Lipid Monolayers", Langmuir 24 1654-1658 (2008).
  • T. Merker; J. Vrabec; H. Hasse; "Comment on "An optimized potential for carbon dioxide" [ J. Chem. Phys. 122, 214507 (2005) ]", J. Chem. Phys. 129 087101 (2008).
  • T.J. Müller, S. Roy, W. Zhao, A. Maaβ and D. Reith, "Economic simplex optimization for broad range property prediction: Strengths and weaknesses of an automated approach for tailoring of parameters", Fluid Phase Equilibria 274 27-35 (2008).
  • A. S. Paluch; V. K. Shen; J. R. Errington; "Comparing the Use of Gibbs Ensemble and Grand-Canonical Transition-Matrix Monte Carlo Methods to Determine Phase Equilibria", Ind. Eng. Chem. Res. 47 4533-4541 (2008).
  • D. Sabo; S. Varma; M. G. Martin; S. B. Rempe; "Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water", J. Phys. Chem. B 112 867-876 (2008).
  • W. Shi; E. J. Maginn; "Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move", J. Comp. Chem. 29 2520-2530 (2008).
  • M. Tsige; G. S. Grest; "Surface Tension and Surface Orientation of Perfluorinated Alkanes", J. Phys. Chem. C 112 5029-5035 (2008).
  • M. A. Wyczalkowski; R. V. Pappu; "Satisfying the Fluctuation Theorem in Free Energy Calculations with Hamiltonian Replica Exchange", Phys. Rev. E 77 026104-026114 (2008).
  • L. Zhang; M. L. Greenfield; "Effects of Polymer Modification on Properties and Microstructure of Model Asphalt Systems", Energy Fuels 22 3363-3375 (2008).
2007
  • F. H. Case; J. Brennan; A. Chaka; K. D. Dobbs; D. G. Friend; D. Frurip; P. A. Gordon; J. Moore; R. D. Mountain; J. Olson; R. B. Ross; M. Schiller; V. K. Shen; "The third industrial fluid properties simulation challenge", Fluid Phase Equilibria 260 153-163 (2007).
  • N. Hansen; F. A. B. Agbor; F. J. Keil; "New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations", Fluid Phase Equilibria 259 180-188 (2007).
  • Y. Houndonougbo; K. Kuczerab; B. Subramaniam; B. B. Laird; "Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation", Mol. Simulat. 33 861-869 (2007).
  • A. E. Ismail; M. Tsige; P.J. Int Veld; G. S. Grest; "Surface tension of normal and branched alkanes", Mol. Phys. 105 3155-3163 (2007).
  • P. Kondratyuk; Y. Wang; J. Liu; J. K. Johnson; J. T. Yates Jr.; "Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes", J. Phys. Chem. C 111 4578-4584 (2007).
  • R. R. Kotdawala; A. O. Yazaydin; N. Kazantzis; R. W. Thompson; "A molecular simulation approach to the study of adsorption of hydrogen cyanide and methyl ethyl ketone in silicalite, mordenite and zeolite beta structures", Mol. Simulat. 33 843-850 (2007).
  • T. J. McIntosh, editor; "Methods in Molecular Biology 398 Lipid Rafts", ISBN 13: 978-1-58829-729-7 (2007).
  • A. J. Palace Carvalho; J. P. Prates Ramalho; L. F. G. Martins; "Excess Thermodynamics of Mixtures Involving Xenon and Light Linear Alkanes by Computer Simulation", J. Phys. Chem. B 111 6437-6443 (2007).
  • A. Palace Carvalho; J. P. Prates Ramalho; F. Villiéras; "Simulation study of argon adsorption on (0 0 1) faces of phyllosilicates", Applied Surface Science 253 5628-5632 (2007).
  • G. Raabe; R. J. Sadus; "Influence of bond flexibility on the vapor-liquid phase equilibria of water", J. Chem. Phys. 126 044701 (2007).
  • G. U. Rakhmatkariev; A. J. Palace Carvalho; J. P. Prates Ramalho; "Adsorption of Normal Pentane on the Surface of Rutile. Experimental Results and Simulations", Langmuir 23 7555-7561 (2007).
  • G. U. Rakhmatkariev; A. J. Palace Carvalho; J. P. Prates Ramalho; "Experimental and Simulation Study of n-Heptane Adsorption on Rutile", Adsorption Science and Technology 25 517-530 (2007).
  • A. O. Yazaydin; "Molecular Simulation of the Adsorption of Organics from Water", Worcester Polytechnic Institute Dissertation (2007).
  • A. O. Yazaydin; M. G. Martin; "Bubble Point Pressure Estimates from Gibbs Ensemble Simulations", Fluid Phase Equilibria 260 195-198 (2007).
  • L. Zhang; M. L. Greenfield; "Analyzing Properties of Model Asphalts Using Molecular Simulation", Energy Fuels 21 1712-1716 (2007).
  • L. Zhang; M. L. Greenfield; "Molecular Orientation in Model Asphalts Using Molecular Simulation", Energy Fuels 21 1102-1111 (2007).
  • L. Zhang; M. L. Greenfield; "Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation", J. Chem. Phys. 127 194502 (2007).
  • L. Zhao; L. Liu; H. Sun; "Semi-ionic Model for Metal Oxides and Their Interfaces with Organic Molecules", J. Phys. Chem. C 111 10610-10617 (2007).
  • L. Zhao; X. Wang; L. Wang; H. Sun; "Prediction of shear viscosities using periodic perturbation method and OPLS force field", Fluid Phase Equilibria 260 212-217 (2007).
2006
  • S. Clifford; K. Bolton; D. Ramjugernath; "Monte Carlo Simulation of Carboxylic Acid Phase Equilibria", J. Phys. Chem. B 110 21938-21943 (2006).
  • Y. Houndonougbo; J.-X. Guo; G. H. Lushington; B. Laird; "Monte Carlo simulations of CO2-expanded acetonitrile", Mol. Phys. 104 2955-2960 (2006).
  • Y. Houndonougbo; H. Jin; B. Rajagopalan; K. Wong; K. Kuczera; B. Subramaniam; B. Laird; "Phase Equilibria in Carbon Dioxide Expanded Solvents: Experiments and Molecular Simulations", J. Phys. Chem. B 110 13195-13202 (2006).
  • P. A. Gordon; "Development of intermolecular potentials for predicting transport properties of hydrocarbons", J. Chem. Phys. 125 014504 (2006).
  • M. G. Martin "Comparison of the AMBER, CHARMM, COMPASS, GROMOS, OPLS, TraPPE and UFF force fields for Prediction of vapor-liquid coexistence curves and liquid densities", Fluid Phase Equilib. 248 50-55 (2006).
  • M. G. Martin and A. L. Frischknecht, "Using arbitrary trial distributions to improve intramolecular sampling in configurational-bias Monte Carlo", Mol. Phys. 104 2439-2456 (2006).
  • D. Sabo, S. B. Rempe, J. A. Greathouse, and M. G. Martin, "Molecular studies of the structural properties of hydrogen gas in bulk water", Mol. Simulat. 32 269-278 (2006).
  • L. Sun; J. I. Siepmann; and M. R. Schure; "Conformation and Solvation Structure for an Isolated n-Octadecane Chain in Water, Methanol, and Their Mixtures", J. Phys. Chem. B 110 10519-10525 (2006).
  • S. Ulas; U.M. Diwekar; "Efficient molecular simulations for environmentally benign processes", Mol. Simulat. 32 315-329 (2006).
  • A. O. Yazaydin; R. W. Thompson; "Molecular Simulation of the Adsorption of MTBE in Silicalite, Mordenite and Zeolite Beta", Journal of Physical Chemistry B 110 14458-14462 (2006).
  • A. O. Yazaydin; R. W. Thompson; "Simulating the vapour-liquid equilibria of 1,4-dioxane", Mol. Simulat. 32 657-662 (2006).
2005
  • N. Du Preez; "Determination of Phase Equilibria for Long-chain Linear Hydrocarbons by Monte Carlo Simulation.", University of KwaZulu/Natal Masters Thesis (2005).
  • L. J. D. Frink; M. Martin; "A combined molecular simulation-molecular theory method applied to a polyatomic molecule in dense solvent", Condens. Matter Phys. 8 271-280 (2005).
  • D. Katramatos; S. J. Chapin; "A Cost/Benefit Estimating Service for Mapping Parallel Applications on Heterogeneous Clusters", Cluster Computing. IEEE International 1-12 (2005).
  • M. G. Martin; M. J. Biddy; "Monte Carlo Molecular Simulation Predictions for the Heat of Vaporization of Acetone and Butyramide", Fluid Phase Equil. 236 53-57 (2005).
2004
  • F. Case; A. Chaka; D. G. Friend; D. Frurip; J. Golab; R. Johnson; J. Moore; R. D. Mountain; J. Olson; M. Schiller; J. Storer; "The first industrial fluid properties simulation challenge", Fluid Phase Equilibria 217 1-10 (2004).
  • E. Jaramillo; M. Chandross; "Adsorption of Small Molecules in LTA Zeolites. 1. NH3, CO2, and H2O in Zeolite 4A", J. Phys. Chem. B 108 20155-20159 (2004).
  • G. Kamath; F. Cao; J. J. Potoff; "An Improved Force Field for the Prediction of the Vapor-Liquid Equilibria of Carboxylic Acids", J. Phys. Chem. B 108 14130-14136 (2004).
  • M. G. Martin; A. P. Thompson; "Industrial property prediction using Towhee and LAMMPS", Fluid Phase Equil. 217 105-110 (2004).
2003
  • A. Narayanan; "Molecular Simulation of R-245fa with Pentane", Tennessee Tech Masters Thesis (2003).
  • T. van der Straaten; G. Kathawala; U. Ravaioli; "BioMOCA: A Transport Monte Carlo Model for Ion Channels", J. Comp. Elec. 2 231-237 (2003).
2002
  • G.S. Heffelfinger; A. Martino; A. Gorin; Y. Xu; M.D. Rintoul III; A. Geist; H.M. Al-Hashimi; G.S. Davidson; J.L. Faulon; L.J. Frink; D.M. Haaland; W.E. Hart; E. Jakobsson; T. Lane; M. Li, P. Locascio; F. Olken; V. Olman; B. Palenik; S.J. Plimpton; D.C. Roe; N.F. Samatova; M. Shah; A. Shoshoni; C.E.M. Strauss; E.V. Thomas; J.A. Timlin; D. Xu; "Carbon Sequestration in Synechococcus Sp.: From Molecular Machines to Hierarchical Modeling", OMICS: A Journal of Integrative Biology 6 305-330 (2002).
2001
  • M. Chandross; E.B. Webb III; G.S. Grest; M.G. Martin; A.P. Thompson; M.W. Roth; "Dynamics of Exchange at Gas-Zeolite Interfaces I: Pure Component n-Butane and Isobutane", J. Phys. Chem. B 105 5700-5712 (2001).
  • M.G. Martin; A.P. Thompson; T.M. Nenoff; "Effect of pressure, membrane thickness, and placement of control volumes on the flux of methane through thin silicalite membranes: A dual control volume grand canonical molecular dynamics study", J. Chem. Phys. 114 7174-7181 (2001).
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Last updated: July 11, 2014