Research

Introduction

PVAMU is computational modeling of multifunctional nanocomposite materials. Particularly, PVAMU will use density functional theory and the first principle approach to investigate the electronic structure, conformation, distribution, interaction, and properties of the nanocomposite material. 
Among the biggest challenges facing science and humanity today is to meet the ever increasing demand of energy consumption with growing population. Energy is a $3 trillion a year enterprise, by far the biggest enterprise of humankind. Among the solution, conversion of solar energy into chemical or electrical energy becomes an important priority today because solar energy is a free and abundant energy source. A key part in solving this challenge is to discover materials capable of efficiently harvesting sunlight and achieving charge separation, a process by which a neutral photon is converted into a an electron-hole pair. Particularly, the visible light photocatalysis is a promising route for harnessing of solar energy to perform useful chemical reactions and to convert light to chemical energy. 

Understand the composition and structure-property relationship of such materials is critical in order to design better multifunctional materials. With faster computer hardware and more efficient algorithm, the computational modeling provides a cost-effective way of designing new materials before investing lots of money in synthesis and characterization. However, as traditional wisdom says “garbage in garbage out”. It is important for modeling task to be validated and cross examined by the prior experimental results, as well as training the students with keen sight to know what’s right and what’s wrong. Therefore, the modeling task will be split and pipeline through three stages of research activities.


These are the targets we want to focus on

  • Literature search and student training

  • Model building and cross validation

  • Prediction and designing

This is how our organisation will gain

  • Utilize the research as a tool to attract, train, and retain more minority students who will be interested in pursuing Science, Technology, Engineering and Math (STEM) areas.
  • Build up the pipeline of minority students from high school, to 2-year College, to PVAMU and continue to the advanced degree in STEM or DOE’s national labs.
  • Establish the research collaboration with consortium members and national lab
  • Continue to offer the computational workshop to the consortium and expand it into short course or curriculum
  • Expand the outreach activities such as students’ conference presentation, demonstration to local k-12 students

Intended Outcomes

  1. Utilize the research as a tool to attract, train, and retain more minority students who will be interested in pursuing Science, Technology, Engineering and Math (STEM) areas
  2. Build up the pipeline of minority students from high school, to 2-year College, to PVAMU and continue to the advanced degree in STEM or DOE’s national labs
  3. Establish the research collaboration with consortium members and national lab
  4. Continue to offer the computational workshop to the consortium and expand it into short course or curriculum
  5. Expand the outreach activities such as students’ conference presentation, demonstration to local k-12 students