(220c) Quantum Mechanics Based Multiscale Reactive Simulations of Materials and Processes
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Monday, October 29, 2018 - 4:00pm-4:15pm
In my research I develop and validate the computation tools and software to fill this gap while simultaneously applying these methods to developing new generations of materials. Of my particular interest is the applications of these methods to electrochemical processes: batteries, fuel cells, and materials under extreme conditions: high energy density matters.
In this talk, I provide the details of development of these new advanced methods that provide near QM accuracy for reactive simulation of large systems. This provides the basis for in silico discovery of new combinations of materials that can subsequently be optimized.
In particular, I discuss the results of the simulations for water system because of its central role in life and importance in a lot of applications. We find quite excellent agreement with experimental data for solid and liquid phase of water: Tmelt=273.3K (exp=273.15K) and properties at 298K: ÎHvap=10.36 kcal/mol, density = 0.997 g/cc, entropy= 68.4 eu, dielectric constant=76.1, ln Ds (self-diffusion coef) =-10.08 compared to experimental values of 10.52, 0.997, 69.9, 78.4, and -11.24, respectively. We expect this model to remain accurate as a function of temperature and pressure. We have used this force field to study the properties of water at the surface including surface thickness, water orientation, hydrogen bond distribution, and vibrational frequencies which are experimentally hard to obtain. In addition, we have discovered for the first time the existence of six-coordinated water molecules at the areas close to the surface which are stable over 10 ps time intervals which could be responsible for some of the complicated water properties at the surface. I expect that we can use the above methods to extend it to ions, proteins, DNA, polymers, and inorganic systems for applications to biomolecular, pharma, electrocatalysis (fuel cells, water splitting) and batteries where interactions with explicit water molecules plays a significant role.