Publications by Efrem Daniel Braun

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

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

Seyedmohamad Moosavi, Berend Smit, Efrem Daniel Braun

The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes violation of the equipartition theorem, affecting both structural and dynamic properties. The reason for this artifac ...

2018

Generating carbon schwarzites via zeolite-templating

Seyedmohamad Moosavi, Berend Smit, Yongjin Lee, Senja Dominique Barthel, Efrem Daniel Braun, Rocio Mercado

National Academy of Sciences2018

Anomalous effects of velocity rescaling algorithms: The flying ice cube effect revisted

Seyedmohamad Moosavi, Berend Smit, Efrem Daniel Braun

AMER CHEMICAL SOC2018

Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating

Seyedmohamad Moosavi, Berend Smit, Yongjin Lee, Senja Dominique Barthel, Efrem Daniel Braun, Rocio Mercado

AMER CHEMICAL SOC2018

Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties

Berend Smit, Efrem Daniel Braun, Cory Matthew Simon

Some nanoporous, crystalline materials possess dynamic constituents, for example, rotatable moieties. These moieties can undergo a conformation change in response to the adsorption of guest molecules, which qualitatively impacts adsorption behavior. We pos ...

National Academy of Sciences2017

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

Seyedmohamad Moosavi, Berend Smit, Sudabeh Jawahery, Efrem Daniel Braun, Sondre Kvalvag Schnell

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 (MOF) system. We employed NMR d ...

American Chemical Society2017

Adsorbate-induced lattice deformation in IRMOF-74 series

Berend Smit, Davide Tiana, Sudabeh Jawahery, Matthew David Witman, Efrem Daniel Braun, Cory Matthew Simon

IRMOF-74 analogues are among the most widely studied metal-organic frameworks ( MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice i ...

Springer Nature2017

High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas

Berend Smit, Efrem Daniel Braun, Sondre Kvalvag Schnell

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 and CO2, and we then use this metr ...

Royal Soc Chemistry2016

Nanoporous Materials Can Tune the Critical Point of a Pure Substance

Berend Smit, Efrem Daniel Braun, Sondre Kvalvag Schnell

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 point may be reduced by tuning ...

Wiley-Blackwell2015