Materials Screening

Related Publications:
11. Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling,” Nature Commun. 6, 5912 (2015).
21. Computational screening of nanoporous materials for hexane and heptane isomer separation,” Chem. Mater. 29, 6315-6328 (2017).

Catalysis & Electro-Chemistry

Related Publications:
30. Understanding solvent effects on adsorption and protonation in porous catalysts,” Nature Commun. 11, 1-13 (Editors’ Highlights) (2020).
22. Conversion of n-hexane and n-dodecane over H-ZSM-5, H-Y and Al-MCM-41 at supercritical conditions,” Appl. Catal. A 546, 149-158 (2017).
27. Electrochemically driven, Ni-catalyzed aryl amination: Scope, mechanism, and applications,” J. Am. Chem. Soc. 141, 6392 (2019).
25. Cathodic corrosion at the bismuth-ionic liquid electrolyte interface under conditions for CO2 reduction,” Chem. Mater. 30, 2362-2373 (2018).
24. Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds,” Nature Catal. 1, 199-207 (2018).
28. Effects of chloride ions in acid-catalyzed biomass dehydration reactions in polar aprotic solvents,” Nature Commun. 10, 1132 (2019).

Separation / Adsorption / Diffusion

Related Publications:
32. First-principles grand-canonical simulations of water adsorption in proton-exchanged zeolites,” J. Phys. Chem. C 125, 6090-6098 (2021).
2. Multicomponent adsorption of alcohols onto silicalite-1 from aqueous solution: Isotherms, structural analysis, and assessment of ideal adsorbed solution theory,” Langmuir 28, 15566-15576 (2012).
10. Deconstructing hydrogen-bond networks in confined nanoporous materials: Implications for alcohol-water separation,” J. Phys. Chem. C 118, 19723-19732 (2014).
3. Adsorption of glucose into zeolite beta from aqueous solution,” AIChE J. 59, 3523-3529 (inaugural Founders Tribute issue honoring Neal R. Amundson) (2013).
15. A mathematical model for zeolite membrane module performance and its use for techno-economic evaluation of improved energy efficiency hybrid membrane-distillation processes for butane isomer separations,” J. Membr. Sci. 520, 434-449 (2016).
20. Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis,” J. Membr. Sci. 540, 464-476 (2017).

Hierarchical Materials & Microheterogeneous Liquids

Related Publications:
16. Understanding diffusion in hierarchical zeolites with house-of-cards nanosheets,” ACS Nano 10, 7612-7618 (2016).
9. Understanding the unusual adsorption behavior in hierarchical zeolite nanosheets,” ChemPhysChem 15, 2225-2229 (2014).
29. Adsorptive nature of surface barriers in MFI nanocrystals,” Langmuir 35, 12407-12417 (2019).
18. Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets,” Nature 543, 690-694 (2017).
1. Gibbs ensemble Monte Carlo simulations for the liquid-liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report,” Fluid Phase Equilib. 310, 11-18 (2011).

Method & Forcefield Development

Related Publications:
32. First-principles grand-canonical simulations of water adsorption in proton-exchanged zeolites,” J. Phys. Chem. C 125, 6090-6098 (2021).
5. TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites,” J. Phys. Chem. C 117, 24375-24387 (2013).
12. Ab initio derived force fields for predicting CO2 adsorption and accessibility of metal sites in the metal-organic frameworks M-MOF-74 (M = Mn, Co, Ni, Cu),” J. Phys. Chem. C 119, 16058-16071 (2015).
17. Assessment and optimization of configurational-bias Monte Carlo particle swap strategies for simulations of water in the Gibbs ensemble,” J. Chem. Theory Comput. 13, 431-440 (2017).
13. Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations,” J. Chem. Phys. 143, 114113 (2015).
7. Water 26-mers drawn from bulk simulations: Benchmark binding energies for unprecedentedly large water clusters and assessment of the electrostatically embedded three-body and pairwise additive approximations,” J. Phys. Chem. Lett. 5, 666-670 (2014).