First-Principles-Derived Force Fields for CH₄ Adsorption and Diffusion in Siliceous Zeolites

This publication has 84 references indexed in Scilit:

• Adsorption isotherms and ideal selectivities of hydrogen sulfide and carbon dioxide over methane for the Si-CHA zeolite: comparison of carbon dioxide and methane adsorption with the all-silica DD3R zeolite
  Adsorption, 2013
• Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations
  The Journal of Physical Chemistry C, 2012
• Combined volumetric, infrared spectroscopic and theoretical investigation of CO2 adsorption on Na-A zeolite
  Microporous and Mesoporous Materials, 2011
• Alkane adsorption in Na-exchanged chabazite: The influence of dispersion forces
  The Journal of Chemical Physics, 2011
• Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
  Journal of Chemical Theory and Computation, 2010
• Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory
  The Journal of Chemical Physics, 2005
• Self-diffusion of n-alkanes in silicalite using molecular dynamics simulation: A comparison between rigid and flexible frameworks
  Physical Chemistry Chemical Physics, 2004
• Reference potentials for adsorption of helium, argon, methane, and krypton in high-silica zeolites
  Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2001
• Synthesis and structure of pure SiO2 chabazite: the SiO2 polymorph with the lowest framework density
  Chemical Communications, 1998
• Molecular dynamics studies on zeolites. 6. Temperature dependence of diffusion of methane in silicalite
  The Journal of Physical Chemistry, 1992