Welcome to Our Lab
My lab aims at using computational and theoretical methods to develop new materials for applications in energy management, mass transport, information processing, and human health. My research area includes thermodynamics, transport process, polymer structure-property relationship, interfacial physical chemistry, and nanotechnology. My team will develop multi-scale simulation models, machine learning/artificial intelligence (ML/AI) models, and theoretical methods to accelerate materials design. We will use High Performance Computers (HPCs) to help experimentalists solve materal develop problems. Through rigorous computation and interdisciplinary collaboration, my lab will have a broad impact in thermal physics, materials science, computational chemistry, physical chemistry, and data science.
Research Areas
Thermodynamics
Understand energy, temperature, entropy, and phase/state transition from molecular level to macroscopic scale. Develop theoretical methods to solve thermal physics problems.
Multi-scale simulation
Develop multi-scale computational methods, including ab initio, classical molecular dynamics (MD), coarse-grain (CG), Monte Carlo (MC), and hydrodynamic models.
ML/AI models
Integrate low-fidelity and high-quantity simulation dataset with high-fidelity and low-quantity experimental dataset to train ML/AI models, then apply physical rules to improve the accuracy.
Publications
Google ScholarResearch Gate
- Xingfei Wei and Rigoberto Hernandez. "Molecular Electronic Junctions Achieved High Thermal Switch Ratios in Atomistic Simulations." ACS Applied Materials & Interfaces (2024).
- Xingfei Wei, Chi Chen, Alexander Popov, Mark Bathe, and Rigoberto Hernandez. "Binding Site Programmable Self-Assembly of 3D Hierarchical DNA Origami Nanostructures." The Journal of Physical Chemistry A (2024).
- Xingfei Wei and Rigoberto Hernandez. "Heat Transfer Enhancement in Tree-Structured Polymer Linked Gold Nanoparticle Networks." The Journal of Physical Chemistry Letters (2023).
Here is the list of all research papers.
Our Team
Dr. Xingfei Wei
Principal Investigator
Contact Us
Xingfei Wei, Postdoctoral Schoolar
Department of Chemistry
Johns Hopkins University
Baltimore, MD 21218
Email: xwei20@jhu.edu
Fundings and Compuational Resources
