Materials Simulation Technology plays an increasingly important role in the field of materials design. Materials Simulation team in FUNSOM combines quantum mechanics, molecular mechanics, molecular dynamics, Monte Carlo simulation techniques at different scales to study molecules, molecular aggregates, supramolecules, nano-materials, and functional materials. Currently, the computer facilities at FUNSOM include 64 Inspur NX5440M4 servers, 128 E5-2680v4 Xeon CPU, 56 HP BL 2x220 G7 blade servers, 112 X5650 Xeon CPU, 20 IBM HS22 blade servers, 40 X5560 Xeon CPU, Infiniband high-speed network, 8 GPU Tesla C2075. The total number of cores is more than 2000.

Materials simulation direction of FUNSOM includes development of new modeling methods and applications in functional nano-materials, optoelectronic materials, new energy materials, nano-biomaterials.

1. The development of multiscale simulation methods. The density functional theory, molecular force field method and mesoscopic scale simulation method are combined effectively to solve the experimental phenomena and mechanisms of nanomaterials and nanoscale.

2. The development of materials genome Initiative databases and applications. The rational relationship between material / molecular structure and performance is given through the construction of related functional nanomaterials, energy materials and other databases.

3. Simulation and design of functional nanomaterials. The structure and properties of functional nanomaterials is predicted and optimized based on simulations.

4. Simulation and design of new energy materials. Combine DFT, molecular dynamics and mesoscopic dynamics simulations to study bulk-heterojunction polymer solar cell morphology and other battery materials.

5. Simulation and design of nano-biomaterials. We study interaction between nano-materials with proteins, DNA and other biological systems and design nano-biomaterials for tumor therapy, drug delivery, photothermal therapy, fluorescent probes, and bio-sensing.

Editor: Danting Xiang