223 Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

Monday, November 17, 2014: 6:00 PM
Galleria Exhibit Hall (Hilton Atlanta)
COMSEF Poster session

Computational Molecular Science and Engineering Forum

Coray M. Colina
Email: colina@matse.psu.edu

David S. Sholl
Email: david.sholl@chbe.gatech.edu

- indicates paper has an Extended Abstract file available on CD.

(223aa) Molecules to Engines: Combustion Chemistry of Butanol and Their Application to Advanced Engines
Shamel S. Merchant, Dan Delvescovo, Hu Wang, Kevin M. Van Geem, Rolf Reitz and William H. Green Jr.

(223ac) Multiscale Modeling of the Electrode/Electrolyte Interface Using Modified Charge Optimized Many Body (ECOMB3) Potentials
Sneha A. Akhade, Andrew Antony, Tao Liang, Michael J. Janik, Janna M. Maranas and Susan B. Sinnott

(223e) Mbuild: A Hierarchical, Component Based Molecule Builder
Christoph Klein, János Sallai, Christopher R. Iacovella, Clare McCabe and Peter T. Cummings

(223g) A Density Functional Theory Approach for Estimation of Electrode Potential Dependent Activation Barriers
Nicole Bernstein, Monica Esopi, Xiaowa Nie, Aravind Asthagiri and Michael J. Janik

(223h) Mesoscale Simulations of Lipid Membranes Supported on Solid Surfaces
Zhengjia Wang, Ting Li, Aleksey Vishnyakov and Alexander V. Neimark

(223j) Green Leaf Volatiles on Atmospheric Air/Water Interfaces: A Combined Experimental/Molecular Simulation Study
Zenghui Zhang, Thilanga P. Liyana-Arachchi, Franz S. Ehrenhauser, Amie K. Hansel, Christopher Stevens, Andrew T. Pham, Harsha Vempati, Kalliat T. Valsaraj and Francisco R. Hung

(223n) The Mechanical Property of Dental Resin Composite Consisting of Bisgma and Tegdma Using Molecular Dynamics Simulations
Yoon Hwan Jeong, Jaeho Shin, Hean Gee Lee, Taewan Kim, Hyea Hennim Hwang and Seung Soon Jang

(223s) Effect of the Modified Erythrosine B on Amyloid β 40 Monomer As an Inhibitor for the Fibril Using Molecular Modeling Approach
Juho Lee, Woo Yaa Lee, Sunju Kang, Joy Kim, Hee Su Lee, Doyeon Koo, Hyea Hennim Hwang, Inchan Kwon and Seung Soon Jang

(223u) Molecular Dynamic Simulations of Cross-Linked Polyamide Reverse Osmosis Membrane
Kyungtae Park, Jaewuk Ahn, Mi Hyang Park, Jungmin Han, Hanbyeol Jin and Seung Soon Jang
File available
(223x) Towards the Development of a Model for Particle Nucleation
Jeffrey Lowe, Paolo Elvati and Angela Violi