The focus of our research is to develop and apply simulation techniques “from the nanoscale” to optimize the properties of soft materials, starting from the molecular building blocks (nanoscale, 10-9 m) and working toward the microscopic (~10-6 m) and macroscopic (>>10-6 m) scales. These techniques enable us to predict how molecular structures and the dynamics of molecular systems relate to their functional roles (mechanical, protective, and toxicological).
We investigate how the structure, dynamics, and functional roles of molecular systems are affected by:
- Thermodynamics: temperature, pressure
- The local chemical environment: surface modifications, solvent, moisture, pH, or presence of other additives, dyes, or other species
- The physical environment: confinement, shearing, or presence of interfaces or voids