95 Molecular Simulation and Modeling of Complex Molecules


Description:
We invite papers presenting computational investigations of large-scale molecules (highly functionalized polymers, biomolecules, aromatics, etc.). Contributions at the quantum, atomistic, or coarse-grained length scales are all acceptable. Papers showing direct comparisons to experimental measurements or theoretical predictions are especially encouraged.

Sponsor:
Thermodynamics and Transport Properties


Chair:
Steven M. Abel
Assistant Professor
University of Tennessee
Chemical and Biomolecular Engineering
Knoxville, TN
02138
Phone Number: (865) 974-5709
Email: abel@utk.edu

Co-Chair:
Mohammadreza Samieegohar
Howard University
Department of Chemical Engineering
2400 Sixth St NW
Washington, DC
20059
Phone Number: 4094446809
Email: mohammadreza.samiee@howard.edu


Papers:
95a
Molecular Design of Polymer and Colloid By a Novel Solution Method Using Interfacial Statistical Associating Fluid Theory (iSAFT)
Shun Xi, Rice University; Walter G. Chapman, Rice University
95b
Coarse-Grained SAFT-γ Force Fields for the Molecular Modelling of Resins and Asphaltenes
Guadalupe Jiménez-Serratos, Imperial College London; George Jackson, Imperial College London; Erich A. Müller, Imperial College London; Tim Totton, BP Exploration Operating Co. Ltd.
95c
Designing of High-χ Block Oligomers for Assessing 1-Nm Domains and Understanding the Effects of Molecular Weight on χ and the Effect of Dispersity on Blend Phase Diagrams
Qile Chen, University of Minnesota; Marc A. Hillmyer, University of Minnesota; Timothy P. Lodge, University of Minnesota; J. Ilja Siepmann, University of Minnesota
95d
Atomistic Simulation of Ionic Liquid Crystals
Michael Quevillon, University of Notre Dame; Jonathan K. Whitmer, University of Notre Dame
95e
Designing Molecular Building Blocks to Minimize Defects in the Formation of Surface Covalent Organic Frameworks
Tiara Ann Maula, Lehigh University; Srinivas Rangarajan, Lehigh University; Jeetain Mittal, Lehigh University
95f
Mesoscale Modeling of Liquid-Liquid Solvent Extraction from Soft Matter Approach
Anwesa Karmakar, Los Alamos National Laboratory, LLC
95g
Computing Solubility Parameters of Ionic Liquids and Deep Eutectic Solvents from Molecular Dynamics Simulations
Mahinder Ramdin, Delft University of Technology; Thijs J. H. Vlugt, Delft University of Technology
95h
Computational Modeling of RNA Aptamers: Structure Prediction of the Ligand-Free State
Shuting Yan, Iowa State University; Muslum Ilgu, Aptalogic Inc.; Marit Nilsen-Hamilton, Aptalogic Inc.; Monica H. Lamm, Iowa State University
Abstract Submissions Closed
See more of this Group/Topical: Engineering Sciences and Fundamentals
<< Previous Session | Next Session >>