Description:

Eli Alster, Voorhees Group:

Title
Creating long timescale methods for atomistic modeling of crystalline materials

Abstract
Simulating materials at the atomic level over experimental timescales is notoriously difficult, and conventional techniques such as brute-force molecular dynamics are insufficient. One promising method for performing long timescale atomic simulations of crystalline materials is the phase-field crystal model. Rather than tracking individual atoms, the model simulates a smooth atomic density field. Although the model is well-established for studying materials with body-centered cubic crystal symmetry, extending the model to handle more complex crystal structures is a focus of ongoing research. I will discuss the development of the phase-field crystal model, its connection to classical thermodynamics and theories of pattern formation, and recent model developments.

Karson Leperi, Snurr and You Groups:

Title
Integrated Material and Process Development of Metal-Organic Frameworks for Post-Combustion Carbon Capture Applications

Abstract
With fossil fuels expected to be a significant portion of the world’s energy mix for the near future, it is important to minimize CO2 emissions from power plants through carbon capture and sequestration (CCS). In post-combustion CCS, CO2 is separated from the plant‘s flue gas emissions, containing mainly N2 and CO2, and sequestered in underground formations. Pressure swing adsorption (PSA) is a promising technology for CCS application due to its low energy requirements compared to other methods. However, in the majority of recent publications on adsorption based CCS, there has been a division between research focused on new materials, where simple isotherm based metrics are used, and process-level research, where only a few materials are investigated and incorporated into the design. This talk will focus on the development of a general evaluation metric (GEM) for rapid screening of adsorbents. In this work, process and economic level simulations were performed on 300+ MOFs to calculate the CO2 capture costs. This economic data is used to determine the most significant isotherm features for ranking adsorbents on their predicted CO2 capture cost. In the end, the working capacities of CO2 and N2, the selectivity of CO2 and N2 at desorption conditions, and the N2 heat of adsorption were found to be the most important features and incorporated into the GEM. Additional analysis showed that the correlation between the GEM and the cost of CO2 capture is better than other existing metrics reported in the literature. Recent work into using artificial neural networks as surrogate models for rapid pressure swing adsorption simulation will also be highlighted in the talk