Organic microporous materials offer a new approach for environmentally conscious and energy efficient gas storage and separation technology, such as O2/N2 separation, methane purification, and CO2 capture. Our simulations focus on developing an atomistic understanding of the porous structures of these materials, as well as the interactions between the gas and sorbent matrix. Combined with the experimental work of our collaborators at Penn State, Virginia Tech, Purdue University, the University of Manchester, and Cardiff University, we aim at determining important design principles of novel nanoporous polymers.
Our research group is using molecular simulations to study novel nanoporous compounds like polymers of intrinsic microporosity, organic molecules of intrinsic microporosity, as well as hypercrosslinked polymers. Polymers of intrinsic microporosity (PIMs) represent a unique class of polymers based on the design principle that rigid and non-linear or non-planar repeat units derive “intrinsic microporosity” through space-inefficient packing. Organic molecules of intrinsic microporosity (OMIMs) are “small” molecules based on the same design philosophy. The awkward, concave shapes of OMIMs prevent the molecules from packing densely, allowing pores to form. Porosity in hyper-crosslinked polymers (HCPs), on the other hand, is induced by crosslinking polymer chains in a solvated state. The increased free volume present during solvation allows for the formation of pores once the solvent is removed.
In silico characterization of the simulated structures is performed to help interpret experimental data and further the understanding of the materials’ structure-property relationships. We employ a suite of characterization techniques to determine surface areas, pore-size distributions, and X-ray scattering patterns. Additionally, we perform grand canonical Monte Carlo (GCMC) and Gibbs Emsemble to study the adsorption of different gases. We utilize our own structure generation methodology, Polymatic, which provides consistent and predictive models of these complex materials (see our Polymatic page for more information). Molecular dynamics (MD) and adsorption simulations are performed using software packages including LAMMPS and MCCCS Towhee.
- Morphology and Molecular Bridging in Comb- and Star-shaped Diblock Copolymers
- Ionomers of Intrinsic Microporosity: In Silico Development of Ionic-Functionalized Gas-Separation Membranes
- Formation of Microporosity in Hyper-Cross-Linked Polymers
- Porosity and Ring Formation in Conjugated Microporous Polymers
- Estimating gas permeability and permselectivity of microporous polymers.
- Physical aging of polymers of intrinsic microporosity: a SAXS/WAXS study.
- Predictive simulations of the structural and adsorptive properties for PIM-1 variations.
- Virtual Synthesis of Thermally Crosslinked Copolymers from a Novel Implementation of Polymatic.
- Simulated swelling during low-temperature N2 adsorption in polymers of intrinsic microporosity
- Design Principles for Microporous Organic Solids From Predictive Computational Screening
- Nanoporous Properties of Semi-Rigid Alternating Copolymers via Nitrogen Sorption and Molecular Simulation
- Toward Effective CO2/CH4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations
- Analysis of Force Fields and BET Theory for Polymers of Intrinsic Microporosity
- Characterizing the Structure of Organic Molecules of Intrinsic Microporosity by Molecular Simulations and X-ray Scattering
- Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity
- Atomistic Structure Generation and Gas Adsorption Simulations of Microporous Polymer Networks
- Structural Characterization of a Polymer of Intrinsic Microporosity: X-Ray Scattering with Interpretation Enhanced by Molecular Dynamics Simulations