Project Info
Molecular simulation study and design of nanoporous crystalline membranes for water purification
Diego Gomez-Gualdron | dgomezgualdron@mines.edu
The overarching goal of the project is to use molecular simulation to study the transport of water and impurities through the nanopores of crystalline membranes.
1. Porous crystalline membranes are a novel kind of material that allows structure control at the atomistic level, which can be exploited to enhance membrane separation properties.
2. Molecular simulations can allow the student to see the behavior of molecules and atoms in ways not possible by experiments, and learn how manipulating materials at the atom-level can alter their macroscopic properties.
3. Phenomenological insights obtained from simulations can provide key guidelines for synthesis of outstanding water-purifying membranes by experimental groups.
More Information
Nanoporous materials purifying water in the news: https://www.chemistryviews.org/details/news/10882901/Purifying_Water_with_Nanofibrous_MOF_Membranes.html
Nanoporous materials purifying water in the news: https://www.sciencedaily.com/releases/2018/02/180209170720.htm
An brief introduction to molecular simulation: https://www.youtube.com/watch?v=lLFEqKl3sm4
Visualizing water desalinization in a graphene membrane using molecular simulation: https://www.youtube.com/watch?v=wb7R2zbx_zI
Grand Engineering Challenge: Provide access to clean water
Student Preparation
Qualifications
-Insatiable scientific curiosity
-Enjoy working with computers (using software and running virtual experiments)
-Good math background
-Good chemistry background
Time Commitment
40 hours/month
Skills/Techniques Gained
-learn how nanoscale material features affect adsorption and diffusion of molecules
-learn to use molecular simulation software
-learn to design virtual experiments and interpret results
-learn principles of material design
-learn to work in UNIX environment and write small pieces of code
-learn to interact with other scientists to bring a project to fruition
Mentoring Plan
The student will first be thoroughly mentored on learning to use molecular simulation programs, and will be mentored on the fundamental laws and techniques that are used to make molecular simulation possible (this will be done at a level commensurate with the student’s academic level)
Throughout the duration of the project, I will have weekly meeting with student to track progress, discuss results, and decide directions for new simulations. The student will also be able to meet with grad students in my group on a “need to” basis (for instance, to troubleshoot simulations).