Publications by Rocio Mercado | EPFL Graph Search

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks

Berend Smit, Efrem Daniel Braun, Rocio Mercado, Amber Kashan Mace

We examine the diffusion of methane in the metal organic frameworks M-2(dobdc) (M = Mg, Ni, Zn; dobdc(4-) = 2,5-diwddo-1,4-benzenedicarboxylate) as a function of methane loading through a combination of nuclear magnetic resonance and molecular dynamics sim ...

2019

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

Berend Smit, Rocio Mercado, Yongjin Lee, Miguel Gonzalez

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M-2(dobdc) (M-MOF-74; dobdc(4-) = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, ...

American Chemical Society2016

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

Berend Smit, Cory Matthew Simon, Rocio Mercado, Sondre Kvalvag Schnell

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, trial-and-error is heavily involved in th ...

American Chemical Society2015

The materials genome in action: identifying the performance limits for methane storage

Berend Smit, Cory Matthew Simon, Rocio Mercado

Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we n ...

Royal Society of Chemistry2015

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

Berend Smit, Rocio Mercado, Johanna Maria Huck, Hui Wang

Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precise ...

American Chemical Society2015

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