Materials Simulation and Rational Design

Materials Simulation and Rational Design

Materials Simulation Technology plays an increasingly important role in the field of materials design. The Materials Simulation team in FUNSOM combines quantum mechanics, molecular mechanics, molecular dynamics, and 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.

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

1. Simulation and design of functional nanomaterials

We are developing molecular mechanics, Monte Carlo, molecular dynamics, and free energy calculation method to predict the structure of functional nanomaterials and combine quantum mechanics approaches to predict the function of the properties of nano-materials. We are also developing a Materials Genome project and databases for the related materials.

2. Simulation and design of optoelectronic materials and new energy materials

We are developing new simulation methods for optoelectronic materials and new energy materials, and combining molecular dynamics and mesoscopic dynamics simulations to study bulk-heterojunction polymer solar cell morphology, which gives important parameters for optimizing solar cells. By combining simulation methods of different scales, we are able to directly simulate and improve the performance of photovoltaic cells, dye-sensitized battery components and new energy materials.

3. Simulation and design of nano-biomateials

We are using molecular dynamics method in combination with other simulation tools to study the nano-scale biological materials such as polymers, graphene, and quantum dots. We are studying interaction between nano-materials with proteins, DNA and other biological systems and designing nano-biomaterials for tumor therapy, drug delivery, photothermal therapy, fluorescent probes, and bio-sensing.

Editor: Danting Xiang