Publications by Sudabeh Jawahery

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal-Organic Framework

Significant advances have been made in the synthesis of chemically selective environments within metal-organic frameworks, yet materials development and industrial implementation have been hindered by the inability to predictively control crystallite size ...

AMER CHEMICAL SOC2021

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

Seyedmohamad Moosavi, Berend Smit, Sudabeh Jawahery, Matthew David Witman, Nakul Rampal

We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on c ...

2019

Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests

Mohammad Khaja Nazeeruddin, Emad Oveisi, Seyedmohamad Moosavi, Berend Smit, Mehrdad Asgari, Wendy Lee Queen, Aron Joel Huckaba, Li Peng, Sudabeh Jawahery, Shuliang Yang

High internal surface areas, an asset that is highly sought after in material design, has brought metal-organic frameworks (MOFs) to the forefront of materials research. In fact, a major focus in the field is on creating innovative ways to maximize MOF sur ...

2019

An experimental and computational study of CO2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks featuring open metal sites

Mehrdad Asgari, Wendy Lee Queen, Sudabeh Jawahery

2018

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn-2(dobpdc)

Berend Smit, Sudabeh Jawahery, Rocio Mercado

2018

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Berend Smit, Sudabeh Jawahery, Matthew David Witman, Peter George Boyd

For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation ...

2017

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