Marcus G. Martin

Contact Information


Research Interests

    I am interested in the use of Monte Carlo molecular simulation methods to predict equilibrium properties of fluids. The tangible manifestation of my interest is the freely available MCCCS Towhee Monte Carlo molecular simulation package (http://towhee.sourceforge.net). That code reflects my belief that the two most important areas for study in molecular simulation are
    • The testing and development of intermolecular potential functions (force fields) for a wide range of molecules and properties.
    • The development and implementation of advanced Monte Carlo algorithms, especially those focused on conformation sampling.
    I devote most of my effort towards method development and force field implementation, but I strongly believe that the best algorithms are developed in response to challenging applications. Therefore, I prefer to work in collaboration with people who have interesting real-world applications for molecular simulation.

    I am especially interested in simulations that predict the partitioning of a molecule between two fluid phases. This challenging set of molecular simulations has applications ranging from chromatography and membrane separations to drug design.

Publications and Presentations

    Bird Photography and Ornithology
    • Marcus Martin, contributed photos (Ovenbird and Orchard Oriole) for Population Trends and Habitat Occurrence of Forest Birds on Southern National Forests, 1992-2004 Frank A. La Sorte, Frank R. Thompson III, Margaret K. Trani and Timothy J. Mersmann, USDA Forest Service, General Technical Report NRS-9, (June 2007).
    • Marcus Martin, contributed photo (Greater Flamingo) for Where the birds are: a travel guide to over 1,000 parks, preserves, and sanctuaries, Robert J. Dolezal, The Reader's Digest Association, Inc., Pleasantville, New York, ISBN 13:978-0-7621-0860-2 (2007).
    • Marcus Martin, contributed photo (Brown Pelican) for 'Marin Birdlog - May, June, July 2006', Newsletter of the Marin Audubon Society 49, 7-8, (September 2006).
    • Marcus Martin, contributed cover photo (Galapagos Penguin for The Galapagos Penguin (Endangered and threatened animals), Kim A. O'Connell, Enslow Publishers Inc., New Jersey, United States of America, ISBN 0-7660-5063-7 (2005).
    • Marcus Martin, contributed photo (Black-legged Kittiwake) for "Birdland on the Niagara", Jay Burney, The Buffalo News, Section H, December 18, 2005.
    • Marcus G. Martin, contributed photos (Whimbrel, Snow Bunting, White-throated Sparrow, and Boreal Owl) for Gwndo Nnh' Kak Geenjit Gwich'in Ginjik More Gwich'in Words About the Land, Gwich'in Elders, Gwich'in Renewable Resource Board, Inuvik, Northern Teritory, Canada, ISBN 0-9682642-1-2 (2001).
    • Marcus G. Martin contributed photos (Rock Wren, and Cedar Waxwing) for Cool Birds of Hells Canyon, Chelsea Day, Amy Eberhardt, Sarah Fitzsimmons and Elsa Hansen, Hells Canyon 4th Grade Educational Tour, supported in part by the Idaho Humanities Council (2004)
    • M. Martin, contributed photo (Whooping Crane) for 'Two Whooping Cranes Shot', Bird Calls 5, 6, (March 2001).
    • M. Martin, 'Northern Mockingbird, 13 May 2000, Fridley, Anoka County', The Loon 72, 222, (2000).
    • M. Martin, contributed photo (Greater Roadrunner) for 'Featured Bird: Greater Roadrunner', The SKP Roadrunner 2, 1, (September 2000).
    • Contributed photograph (Black-legged Kittiwake) for "Model-based estimation of individual fitness", by W.A. Link, E.G. Cooch, and E. Cam; EURING 2000.
    • M. Martin, 'American Tree Sparrow, 6 April 1999, Fridley, Anoka County', The Loon 71, 210, (1999-2000).
    • M. Martin, 'Greater Yellowlegs, 25 April 1999, Lac Qui Parle County', The Loon 71, 197, (1999-2000).
    • M. Martin, 'Varied Thrush , 19 December 1998, Fridley, Anoka County', The Loon 71, 141, (1999).
    • M.G. Martin 'Salt Lake trip list tops 120 species', Minnesota Birding 36:4, 8, (1999).
    • M.G. Martin 'The Fridley Birding Trail', Minnesota Birding 36:2, 14-15, (1999).
    • M.G. Martin, contributed photos ( Yellow-rumped Warbler, Magnolia Warbler, Northern Parula, Virginia's Warbler) for 'Tracking Migratory Birds Using Isotopes', Environmental Review 6:4, 10-16, (1999).
    • Contributed photograph (Black-legged Kittiwake) for "Of BUGS and Birds: An Introduction to Markov Chain Monte Carlo", by W.A. Link and E. Cam; Colloquium, University of Miami Department of Mathematics. 2nd March 1999.
    • Contributed photograph (Black-legged Kittiwake) for "Of BUGS and Birds: An Introduction to Markov Chain Monte Carlo", by W.A. Link and E. Cam; The 3rd Conference on Statistics in Ecology and Environmental Monitoring, Otago, New Zealand. 9 December 1999.
    • M. Martin, 'American Goldfinch , September 1997, Anoka County', The Loon 70, 103, (1998).
    • M. Martin, contributed photo (Yellow-rumped Warbler) for "The bird community index: A tool for assessing biotic integrity in the mid-Atlantic highlands", by T.J. O'Connell, L.E. Jackson, and R.P. Brooks, Report No. 98-4 of the Penn State Cooperative Wetlands Center, prepared for the U.S. Environmental Protection Agency, Region III, 1998.
    • Contributed photograph (Blue-gray Gnatcatcher) for "The Roles of Model Selection and Hypothesis Testing in Natural Resource Studies - a Monitoring Perspective", by W.A. Link and J.R. Sauer; 1998 Wildlife Society Meeting, Buffalo, NY.
    • M. Martin, 'Red Crossbill, 2 February 1997, Pine County', The Loon 69, 143, (1997).
    • Contributed photograph (Magnolia Warbler) for "Modified BBS and Off-road Counts for Landscape Planning in Guatemala", by C.S. Robbins, B.A. Dowell, J. Bucklin, and I. Arias; 1997 Annual meeting of the American Ornithologist's Union, Minneapolis, MN.
    • Over 120 photographs contributed to the Patuxent Bird Identification InfoCenter project. G.A. Gough, J.R. Sauer, M. Iliff, 1997. Patuxent Bird Identification Infocenter. Version 97.1. Patuxent Wildlife Research Center, Laurel, MD.
    • All of the photographs on the Photobirder Complete Photographic Guide to Birds of the World (abridged) web pages.

    Computational Science Publications:
    • M. G. Martin, "MCCCS Towhee: a tool for Monte Carlo molecular simulation", Mol. Simulat. 39 1212-1222 (2013) http://dx.doi.org/10.1080/08927022.2013.828208
    • 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).
    • 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).
    • A. O. Yazaydin, M. G. Martin, "Bubble point pressure estimates from Gibbs ensemble simulations", Fluid Phase Equilib. 260 195-198 (2007). http://dx.doi.org/10.1016/j.fluid.2007.08.016
    • 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). http://dx.doi.org/10.1016/j.fluid.2006.07.014
    • 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). http://journalsonline.tandf.co.uk/link.asp?id=k7810tm53g57u84w
    • 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. Sim. 32 269-278 (2006).
    • A. H. Edwards, A. C. Pineda, P. A. Schultz, M. G. Martin, A. P. Thompson, H. P. Hjalmarson, and C. J. Umrigar, "Electronic structure of intrinsic defects in crystalline germanium telluride", Phys. Rev. B 73 045210-1-13 (2006).
    • M. G. Martin and M. J. Biddy, "Monte Carlo molecular simulation predictions for the heat of vaporization of acetone and butyramide", Fluid Phase Equilib. 236 53-57 (2005).
    • A. H. Edwards, A. C. Pineda, P. A. Schultz, M. G. Martin, A. P. Thompson and H. P. Hjalmarson, "Theory of persistent, p-type, metallic conduction in c-GeTe", J. Phys.: Condens. Matter 17 L329-L335 (2005).
    • L. J. D. Frink and M. Martin, "A combined molecular simulation-molecular theory method applied to a polyatomic molecule in a dense solvent", Condens. Matter Phys. 8 271-280 (2005).
    • M. G. Martin and A. P. Thompson, "Industrial property prediction using Towhee and LAMMPS", Fluid Phase Equilib. 217 105-110 (2004).
    • N. D. Zhuravlev, M. G. Martin and J. I. Siepmann, "Vapor-liquid phase equilibria of triacontane isomers: Deviations from the principle of corresponding states", Fluid Phase Equilib. 202 307-324 (2002).
    • C. D. Wick, M. G. Martin, J. I. Siepmann and M. R. Schure, "Simulating Retention in Gas-Liquid Chromatography: Benzene, Toluene, and Xylene Solutes", Intl. J. Thermophys. 22 111-122 (2001).
    • M. Chandross, E. B. Webb III, G. S. Grest, M. G. Martin, A. P. Thompson and 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 and 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).
    • M. G. Martin, J. I. Siepmann and M. R. Schure, "Exploring multicomponent phase equlibria by Monte Carlo simulations: Towards a description of gas-liquid chromatography", in "Unified Chromatography", ACS Symposium Series 748 82-95, eds. J.F. Parcher and T.L. Chester (2000).
    • C. D. Wick, M. G. Martin, B. Chen and J. I. Siepmann, "Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes", J. Phys. Chem. B 104 8008-8016 (2000).
    • M. G. Martin, B. Chen and J. I. Siepmann, "Molecular Structure and Phase Diagram of the Binary Mixture of n-Heptane and Supercritical Ethane: A Gibbs Ensemble Monte Carlo Study", J. Phys. Chem. B 104 2415-2423 (2000).
    • M. G. Martin, J. I. Siepmann and M. R. Schure, "Simulating Retention in Gas-Liquid Chromatography", J. Phys. Chem. B 103 11191-11195 (1999). [A news article about this paper appears on page 185A of the March 1, 2000 issue of Analytical Chemistry]
    • M. G. Martin and J. I. Siepmann, "Novel configurational-bias Monte Carlo method for branched molecules. Transferable Potentials for Phase Equilibria. 2. United-atom description of branched alkanes", J. Phys. Chem. B 103 4508-4517 (1999).
    • M. G. Martin, N. D. Zhuravlev, B. Chen, P. W. Carr and J. I. Siepmann, "Origins of the solvent chain-length dependence of Gibbs free energies of transfer", J. Phys. Chem. B 103 2977-2980 (1999).
    • M. G. Martin and J. I. Siepmann, "Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations", Theor. Chem. Acc. 99 347-350 (1998).
    • T. J. H. Vlugt, M. G. Martin, B. Smit, J. I. Siepmann and R. Krishna, "Improving the efficiency of the configurational-bias Monte Carlo algorithm", Mol. Phys. 94 727-733 (1998).
    • B. Chen, M. G. Martin and J. I. Siepmann, "Thermodynamic Properties of the Williams, OPLS-AA, and MMFF94 All-Atom Force Fields for Normal Alkanes", J. Phys. Chem. B 102 2578-2586 (1998).
    • M. G. Martin and J. I. Siepmann, "Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes", J. Phys. Chem. B 102 2569-2577 (1998).
    • M. G. Martin, B. Chen and J. I. Siepmann, "A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water", J. Chem. Phys. 108 3383-3385 (1998).
    • M. G. Martin and J. I. Siepmann, "Predicting multicomponent phase equilibria and free energies of transfer for alkanes by molecular simulation", J. Am. Chem. Soc. 119 8921-8924 (1997).
    • J. I. Siepmann, M. G. Martin, C. J. Mundy and M. L. Klein, "Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane", Mol. Phys. 90 687-693 (1997).
    • L. Forbes, M. Martin and M. Schmahl, "How to keep your job as Provost", The UMAP Journal 16 297-311 (1995).
    • M. Martin, M.N. Rosing and M. Schmahl, "Coal tipple operations, or why we hate thursdays", The UMAP Journal 14 259-270 (1993).

    Computational Science Presentations:
    • "Monte Carlo Molecular Simulation: What is it and what does it do?", invited talk M. G. Martin, Aerospace Engineering & Mechanics Department Seminar, University of Minnesota, Minneapolis, Minnesota (12/2011)
    • "Towhee: A Tool for Computing Fluid Phase Equilbria", invited talk M. G. Martin, National Institute of Standards and Technology, Boulder, Colorado (1/2011)
    • "Monte Carlo Molecular Simulation. What is it and what does it do?", invited talk M. G. Martin, The 65th Annual Calorimetry Conference, Colorado Springs, Colorado (7/2010)
    • "Modern Statistical Mechanics: Pencils Optional", invited talk M. G. Martin, Rice University, Houston, Texas (1/2008)
    • "Modern Statistical Mechanics: Pencils Optional", invited talk M. G. Martin, Technical University of Denmark, Lyngby, Denmark (11/2007)
    • "Rantings of a Statistical Mechanic", invited talk M. G. Martin, OpenEye CUP VIII, Santa Fe, New Mexico (2/2007)
    • "Why Sampling Efficiency is the Key to Monte Carlo Simulations", invited talk M. G. Martin, SIAM Conference on Computational Science and Engineering, Costa Mesa, California (2/2007)
    • "Towhee Update and Visions for Open Source Software", invited talk M. G. Martin, 2006 Industrial Fluid Properties Simulation Collective Workshop, Saint Paul, Minnesota (9/2006).
    • "Using Arbitrary Trial Distributions to Improve Sampling in Configurational-bias Monte Carlo", M. G. Martin and A. L. Frischknecht, Foundations of Molecular Modeling and Simulation 2006, Blaine, Washington (7/2006).
    • "Recent Advances in Configurational-bias Monte Carlo" invited talk M. G. Martin, 19th Annual Workshop: Recent Developments in Computer Simulation Studies in Condensed Matter Physics, University of Georgia, Athens, Georgia (2/2006).
    • "Computing Vapor-Liquid Coexistence Curves for Metals", M. G. Martin, 2005 Annual AIChE Meeting, Cincinnati, Ohio (10/2005).
    • "Using the Monte Carlo Simulation Code Towhee to Predict Thermodynamic Properties of Fluids", M. G. Martin, 2005 Spring AIChE Meeting, Atlanta, Georgia (4/2005).
    • "Towhee: A Monte Carlo molecular simulation program for industrial applications", M. G. Martin, 226th ACS National Meeting, New York, New York (9/2003).
    • "Improving the configurational-bias Monte Carlo algorithm for complex fluids", M. G. Martin, University of Minnesota, Minneapolis, Minessota (9/2002).
    • "Towhee: A Molecular Simulation Tool for Fluid Phase Property Prediction", invited talk M. G. Martin, Wright-Patterson Air Force Base, Dayton, Ohio (8/2002).
    • "Towhee: A Molecular Simulation Tool for Fluid Phase Property Prediction", invited talk M. G. Martin, Dow Chemical, Midland, Michigan (4/2002).
    • "Molecular Simulation for the Chemical Industry", M. G. Martin, AIChE Spring Meeting, New Orleans, Louisianna (3/2002).
    • "Using Configurational-bias Monte Carlo to Perform Flexible Drug Docking", M. G. Martin, L. J. D. Frink 2001 AIChE Annual Meeting, Reno, Nevada (11/2001).
    • "Simulation of non-equilibrium membrane transport", invited talk M. G. Martin, University of Cincinnati, Cincinnati, Ohio (4/2001).
    • "Transport of Methane Through Thin Silicalite Membranes: A Dual Control Volume Grand Canonical Molecular Dynamics Study", M. G. Martin, T. M. Nenoff, A. P. Thompson, 2000 AIChE Annual Meeting, Los Angeles, California (11/2000).
    • "Comparison of the Amber, Charmm, Compass, Gromos, OPLS and TraPPE Force Fields", M. G. Martin, 2000 AIChE Annual Meeting, Los Angeles, California (11/2000).
    • "Assessing the accuracy of biological force fields for molecular simulation", invited talk M. G. Martin, Rush University, Chicago, Ilinois (10/2000).
    • "Transport of methane through thin silicalite membranes: A dual control volume grand canonical molecular dynamics study", M. G. Martin, 2000 Midwest Thermodynamics and Statistical Mechanics Conference, Minneapolis, Minnesota (5/2000).
    • "TraPPE united-atom force field for alkenes and aromatic hydrocarbons", M. G. Martin, J. I. Siepmann and C. D. Wick, 1999 AIChE Annual Meeting, Dallas, Texas (11/1999).
    • "Fluid Phase Behavior of alkanes: A Gibbs ensemble Monte Carlo Study", M. G. Martin and J. I. Siepmann, Computational Science Graduate Fellowship Conference, Washington D.C. (7/1999).
    • "Coupled-decoupled configurational-bias Monte Carlo", M. G. Martin and J. I. Siepmann, 1999 Midwest Thermodynamics and Statistical Mechanics Conference, Detroit, Michigan (5/1999).
    • "Molecular Structure and Phase Diagram of n-Heptane in Supercritical Ethane: A Gibbs-ensemble Monte Carlo Study", M. G. Martin and J. I. Siepmann, 1998 AIChE Annual Meeting, Miami Beach, Florida (11/1998).
    • "Methods for Improving the Computational Efficiency of Configurational-bias Monte Carlo Simulations in the Gibbs Ensemble", M. G. Martin and J. I. Siepmann, 1998 AIChE Annual Meeting, Miami Beach, Florida (11/1998).
    • "A Novel Monte Carlo Algorithm for Polarizable Force Fields", M. G. Martin and J. I. Siepmann, 1998 AIChE Annual Meeting, Miami Beach, Florida (11/1998).
    • "Fluid Phase Behavior of Alkanes: A Gibbs Ensemble Monte Carlo Study", M. G. Martin and J. I. Siepmann, Sandia National Laboratories, Albuquerque, New Mexico (6/1998).
    • "Molecular structure and phase diagram of n-heptane in supercritical ethane: A Gibbs ensemble Monte Carlo study", M. G. Martin and J. I. Siepmann, 1998 Midwest Thermodynamics and Statistical Mechanics Conference, Notre Dame, Indiana (5/1998).
    • "Phase equilibria of alkane mixtures: A Gibbs ensemble Monte Carlo study", M. G. Martin and J. I. Siepmann, 5th Chemical Congress of North America, Cancun, Quintana Roo, Mexico (11/1997).
    • "Free energies of transfer with explicitly modeled solvents: A Gibbs Ensemble Monte Carlo study", M. G. Martin and J. I. Siepmann, 214th ACS National Meeting, Las Vegas, Nevada (9/1997).
    • "Phase equilibria of binary alkane mixtures: A Gibbs ensemble Monte Carlo study", M. G. Martin and J. I. Siepmann, Computational Science Graduate Fellowship Biannual Meeting, Washington D.C. (7/1997).
    • "Comparison of the OPLS, SKS, and TraPPE force fields for the n-alkanes: A Gibbs ensemble Monte Carlo study", M. G. Martin and J. I. Siepmann, 1997 Midwest Thermodynamics and Statistical Mechanics Conference, Williams Bay, Wisconsin (5/1997).
    • "Phase equilibria of binary alkane mixtures: A Gibbs ensemble Monte Carlo study", M. G. Martin and J. I. Siepmann, 212th ACS National Meeting, Symposium on General Session of the Division of Computers in Chemistry', Orlando, Florida (8/1996).
    • "Aluacha Balaclava College", L. Forbes, M. Martin, and M. Schmahl, Society for Industrial and Applied Mathematics Annual Meeting, Symposium on Mathematical Contest in Modeling, Charlotte, North Carolina (10/1995).
    • "Coal Tipple Operations", M. Martin, M. R. Rosing, and M. Schmahl, Society for Industrial and Applied Mathematics Annual Meeting, Symposium on Mathematical Contest in Modeling, Philadelphia, Pennsylvania (7/1993).

    Technical Reports:
    • D. A. Veazey, M. Martin, P. Klein, J. Benevento and R. L. Benner, "The Effects of Oxygenated Fuel on Vehicle Emissions of Carbon Monoxide at Wintertime Temperatures in Fairbanks, AK", Technical Report for the Fairbanks North Star Borough, 1992.

Resume/Biography

    Education:
      1995-1999:
        Doctor of Philosophy, Title of dissertation: 'Simulation of Phase Equilibria', Department of Chemistry, University of Minnesota, Minneapolis, Minnesota
      1991-1995:
    Professional Experience:
      2007-2011:
        Director Useful Bias Incorporated, Edgewood, New Mexico
      2001-2007:
        Senior Member of Technical Staff Sandia National Laboratories, Albuquerque, New Mexico
      1999-2001:
        Limited Term Employee with G.S. Heffelfinger, Computational Biology and Materials Technologies Department, Sandia National Laboratories, Albuquerque, New Mexico
      1997-1999:
        DOE Fellow with J.I. Siepmann, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota
      1998:
        DOE Fellowship Practicum with G.S. Heffelfinger, Computational Materials Science Department Sandia National Laboratories, New Mexico
      1996-1997:
        Research Assistant with J.I. Siepmann, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota
      1995-1997:
        Teaching Assistant for General Chemistry Laboratory and Statistical Mechanics, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota
      1995:
        Instructor of Introduction to Mathematica (undergraduate level course) Department of Mathematics, University of Alaska-Fairbanks, Fairbanks, Alaska
      1993-1995: 1993-1994:
        Teaching Assistant for Analytical and General Chemistry Laboratory Courses Department of Chemistry, University of Alaska-Fairbanks, Fairbanks, Alaska

Awards

  • Champion of the First Industrial Fluid Properties Simulation Challenge (2002)
  • Department of Energy Computational Science Graduate Fellowship (1997-1999)
  • Stanwood Johnston Memorial Fellowship (declined) (1997)
  • University of Minnesota Graduate School Fellowship (1995-1996)
  • SIAM-Outstanding winner of the Mathematical Contest in Modeling (1995)
  • American Institute of Chemists Foundation Student Award (1995)
  • Meritorious in the Mathematical Contest in Modeling (1994)
  • American Chemical Society Analytical Chemistry Division Undergraduate Award (1994)
  • SIAM-Outstanding winner of the Mathematical Contest in Modeling (1993)
  • National Merit Scholarship (1991-1995)

Funding Secured as a Principle Investigator

  • Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction, Funded by the Air Force Office of Scientific Research, Phase 1: $100,000, October 2007 through July 2008.
      Useful Bias Incorporated and several academic partners will demonstrate that classical force fields can be developed from first principles and used to quantitatively predict the thermodynamic and transport properties of ionic liquids. The project will initially focus on three ionic liquids of interest to the Air Force: 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide or [hmim][Tf2N]; 2-hydroxyethylhydrazinium nitrate or [HEHN]; and 1-(2-hydroxyethyl)-4-amino-1,2,4-triazolium nitrate or [HEATN]. Properties computed will include density as a function of temperature and pressure, liquid structure, heat capacity, crystal lattice constants, self-diffusivity and viscosity. This project will bring together experts in ionic liquids synthesis, quantum chemistry, classical atomistic simulations and force field development. It will allow them to work together to integrate their various methods into a powerful set of simulation tools and protocols for ionic liquid force field development.
  • Molecular Simulation Tools for the Chemical Industry, Funded by the DOE Industrial Technologies Program, $750,000, June 2001 through July 2005.
      Sandia National Laboratories and several commercial partners (Air Products, DuPont, Ford) developed computational molecular simulation methods and algorithms that enable timely solutions to complex chemical problems. The project goals were
      • The implementation, evaluation, and development of algorithms for dense phase simulation, with particular emphasis on adequate conformational sampling of large and complex molecules.
      • The systematic evaluation of existing force fields and the development of new force fields where the current ones are lacking.
      • The development of a web-based users manual which helps users set up the input files and understand the strengths and weaknesses of the different methods. Please see the MCCCS Towhee web pages for more information about the freely available code that resulted from this funding.
Send comments to: Marcus G. Martin

Last updated: July 15, 2014