Blar i NTNU Open på forfatter "Smit, Berend"

Viser treff 1-6 av 6

    • CO2 induced phase transitions in diamine-appended metal-organic frameworks 

      Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre Kvalvåg; Dzubak, Allison L.; Lee, Kyuho; Planas, Nora; Neaton, Jeffrey B.; Gagliardi, Laura; Smit, Berend (Journal article; Peer reviewed, 2015)
      Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal organic framework. These materials exhibit a step in the adsorption isotherm ...

    • Cooperative insertion of CO2 in diamine-appended metal-organic frameworks 

      McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian; Bloch, Eric D.; Gygi, David; Dani, Alessandro; Crocella, Valentina; Giordanino, Filippo; Odoh, Samuel O.; Drisdell, Walter S.; Vlaisavljevich, Bess; Dzubak, Allison L.; Poloni, Roberta; Schnell, Sondre Kvalvåg; Planas, Nora; Lee, Kyuho; Pascal, Tod; Wan, Liwen F.; Prendergast, David; Neaton, Jeffrey B.; Smit, Berend; Kortright, Jeffrey B.; Gagliardi, Laura; Bordiga, Silvia; Reimer, Jeffrey A.; Long, Jeffrey R. (Journal article; Peer reviewed, 2015)
      The process of carbon capture and sequestration has been proposed as a method of mitigating the build-up of greenhouse gases in the atmosphere. If implemented, the cost of electricity generated by a fossil fuel-burning ...

    • High-throughput computational screening of nanoporous adsorbents for CO 2 capture from natural gas 

      Braun, Efrem; Zurhelle, Alexander; Thijssen, Wouter; Schnell, Sondre Kvalvåg; Lin, Li-Chiang; Kim, Jihan; Thompson, Joshua; Smit, Berend (Journal article; Peer reviewed, 2016)
      With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. Here we develop a single metric that captures how well an adsorbent performs the separation of CH4 ...

    • Nanoporous materials can tune the critical point of a pure substance 

      Braun, Efrem; Chen, Joseph J.; Schnell, Sondre Kvalvåg; Lin, Li-Chiang; Reimer, Jeffrey A.; Smit, Berend (Journal article; Peer reviewed, 2015)
      Molecular simulations and NMR relaxometry experiments demonstrate that pure benzene or xylene confined in isoreticular metal–organic frameworks (IRMOFs) exhibit true vapor–liquid phase equilibria where the effective critical ...

    • Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations 

      Witherspoon, Velencia J.; Yu, Lucy M.; Jawahery, Sudi; Braun, Efrem; Moosavi, Seyed Mohamad; Schnell, Sondre Kvalvåg; Smit, Berend; Reimer, Jeffrey A. (Journal article; Peer reviewed, 2017)
      We combined nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation to study xylene behavior in MOF-5, probing the effects of adsorbate geometry in a weakly interacting model isotropic metal organic framework ...

    • What Are the Best Materials To Separate a Xenon/Krypton Mixture? 

      Simon, Cory M.; Mercado, Rocio; Schnell, Sondre Kvalvåg; Smit, Berend; Haranczyk, Maciej (Journal article; Peer reviewed, 2015)
      Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure–property relationships for rational design. Because of the complexity of this problem, ...