CHE210D: Principles of modern molecular simulation methods
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Gallery of final projects
Students in the course designed and performed simulations of coarse-grained models for a variety of systems of interest to them. As a part of their projects, students developed movies of simulation trajectories to visualize their results. The titles below are links to the report for each project, and a link is also provided to the source code.



Fall 2019

Click here to show a YouTube playlists of videos from these projects.

Scaling Laws for Lennard-Jones Bead-Spring Polymers with Coulombic Charges
Isaac Zakaria
report | code | movie

Low-Dimensional Perturbation Self-Assembly in Free Lenard-Jones Chain Relaxations
Jacob Brooks
report | code | movie

Lewis Acid Motion in a Polymer Matrix
Alana Dixon
report | code | movie

A Coarse Grain Model for the Interactions Between Oppositely Charged Polymers in Polar Dense Fluid Phases as a Function of Charge Density and Polymer Stiffness
Dakota Hanemann-Rawlings
report | code | movie

Simulation of Disperse Lennard-Jones Polymer Chains
Jacob Horne
report | code | movie

Constant pH Simulations of Weak Polyelectrolytes
My Nguyen
report | code | movie

Sequence Design of a Hydrophobic-Hydrophilic Polymer
Sally Jiao
report | code | movie

Relative solvation free energies of amino acid side chains using Bennett's method
Stephen Lillington
report | code | movie

Solute Species Behavior Near a Crystal Surface
Tobias Mazal
report | code | movie

Computing free energies of solvation for a LJ fluid using Thermodynamic Integration (T.I.) and Bennett Acceptance Ratio (BAR) techniques
Vikram Khanna
report | code | movie

Terminal capping of an amyloidogenic Tau fragment modulates its aggregation propensity
Xikun Liu
report | code | movie


Department of Chemical Engineering  |  University of California Santa Barbara