| Advances in algorithms and force fields have enabled molecular simulations and models to progress beyond idealised cases. Simulation systems nowadays include molecules with multiple functional groups, multiple physical domains (which may or may not interact with each other), many charged sites, nontrivial repeat units, etc. Examples include small-molecule pharmaceuticals, asphaltenes and coal tars, heterogeneous catalysts, novel polymer backbones, ionic liquids, molecular recognition complexes, etc. Presentations are sought that demonstrate the application of molecular modeling and/or simulation methods to such complex molecules. The complex molecules may be isolated, present in a bulk phase, or within a mixture. |
Coarse Grained Monte Carlo Simulations and Analytical Investigations of the Conformational Properties of Dendritic Polymers
Leonidas Gergidis, Chemical Engineering, PENNSYLVANIA STATE UNIVERSITY, FENSKE, State College, PA 16802, Costas Vlahos, Chemistry, University of Ioannina, Dourouti, Ioannina, 45110, Greece and Marios Kosmas, Chemistry, Universtiy of Ioannina, dourouti, Ioannina, 45110, Greece |
Correlation among Molecule Relaxations In Multicomponent Asphalt Models
Michael L. Greenfield, Liqun Zhang and Derek D. Li, University of Rhode Island, Dept. of Chemical Eng., 205 Crawford Hall, Kingston, RI 02881 |
Estimation of Hydration Free Energy for Polyethylene Glycol Oligomers and the Relative Contributions of Hydrophobic and Short-Ranged Chemical Interactions
Sowmithri Utiramerur and Michael Paulaitis, Department of Chemical Engineering, The Ohio State University, 125 Koffolt Labs, 140, West 19th Ave, Columbus, OH 43210 |
Molecular Simulation Study of Self-Assembly of Tethered V-Shaped Nanoparticles
Trung D. Nguyen, Chemical Engineering, University of Michigan, 2350 Hayward St., 3440 G.G. Brown Building, Ann Arbor, MI 48109, Zhenli Zhang, Chemical Engineering, University of Michigan, 2300 Hayward Road, 3074 Dow Building, Ann Arbor, MI 48109 and Sharon C. Glotzer, Chemical Engineering, Materials Science and Engineering, Physics, Macromolecular Science and Engineering, and Applied Physics, University of Michigan, 2350 Hayward Street, 3440 G.G. Brown, Ann Arbor, MI 48109 |
Retention of the Structural Properties of Cholesterol on the Coarse-Grained Level
Clare McCabe and Kevin R. Hadley, Department of Chemical and Biomolecular Engineering, Vanderbilt University, Box 1604 Station B, Nashville, TN 37235 |
The Effects of Substitution and Degree of Polymerization on the Pka Values of Polymeric Polystyrene Sulfonic Acids
Hongbo Du1, Haitao Dong1, Ranil Wickramasinghe2, Scott Husson3 and Xianghong Qian1, (1)Department of Mechanical Engineering, Colorado State University, Fort Collins, CO 80523-1374, (2)Colorado State University, Department of Chemical Engineering, Fort Collins, CO 80523-1370, (3)Clemson University, 126 Earle Hall, Clemson, SC 29634 |
Time-Temperature Superposition Analysis of Asphalt Complex Modulus
Joseph V. Badami and Michael L. Greenfield, University of Rhode Island, Dept. of Chemical Eng., 205 Crawford Hall, Kingston, RI 02881 |
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