From NSDL Materials Digital Library Wiki

Contents 1 Project Description 2 Glotzilla Modules 2.1 MD Gas Module 2.2 Lennard-Jones Fluid Module 2.3 Binary Mixture Module 2.4 Polymer Scaling Module

Project Description

Computer simulation has been critical to understanding complex phenomena in chemical engineering, however its inclusion in undergraduate education has been limited despite many freely available simulation toolkits. As the field of chemical engineering becomes increasingly more diverse, computer simulation becomes even more important as it can play a huge role in effectively communicating new material to students. The modules on this page are developed with the specific goal of making them easily integrateable into current chemical engineering curriculm and well integrated with the Soft Matter Wiki. Each module includes:

• Simulation Description:
  • Describes the module including background information and links to appropriate content already existing in the wiki.
• Simulation Model/Method:
  • Describes the simulation model and method in detail and links to appropriate content already developed in the wiki.
• Instructions:
  • Includes detailed instructions and FAQ questions.
• Tutorials:
  • Includes tutorials with known, reproducible results, sample calculations, and links to descriptions of analysis tools already existing in the wiki.
• Sample Questions:
  • Includes sample questions developed for multiple levels including both undergraduate and advanced undergraduate (senior level).
• Literature Examples:
  • Includes links to relevant papers from scientific journals, which will be periodically updated to keep examples cutting-edge.
• Links to MatDL repository:
  • Includes links to relevant simulation and experimental data available in the MatDL repository, which is in turn integrated into the s Soft Matter Wiki.

Information about the development and philosophy behind the Glotzilla Simulation Library can be found on matforge.org/glotzer.

Glotzilla Modules

MD Gas Module

MD Gas Module Monatomic Ideal Gas or Lennard-Jones gas using Molecular Dynamics. The simulation displays the average pressure and temperature based on reduced unit variables of Argon or Krypton.

Lennard-Jones Fluid Module

Lennard-Jones Fluid Module Basic Monatomic Lennard-Jones fluid using Molecular Dynamics. The simulation outputs the Radial Distribution Function and average temperature.

Lennard-Jones Fluid Module Advanced Monatomic Lennard-Jones fluid using Brownian Dynamics. The simulation outputs the Radial Distribution Function, Mean-squared Displacement, kinetic and potential energy, pressure, and temperature.

Binary Mixture Module

Binary Mixture Module Spinodal decomposition of a binary mixture using Molecular Dynamics and the Berendsen Thermostat.

Polymer Scaling Module

Polymer Scaling Module Brownian Dynamics simulation of a single polymer in either good solvent (Weeks-Chandler-Andersen) or poor solvent (Lennard-Jones). The simulation outputs the Radius of Gyration and End to End distance.