A5025359897- Metal-Organic Frameworks: Synthesis and Applications
- Machine Learning in Materials Science
- Solid-state spectroscopy and crystallography
- Hydrocarbon exploration and reservoir analysis
- Boron and Carbon Nanomaterials Research
- Perovskite Materials and Applications
- Enhanced Oil Recovery Techniques
- Thermal Expansion and Ionic Conductivity
- Advanced Physical and Chemical Molecular Interactions
- Crystallography and molecular interactions
- Supramolecular Chemistry and Complexes
- Carbon Nanotubes in Composites
- Spectroscopy and Quantum Chemical Studies
- Magnesium Oxide Properties and Applications
- Diamond and Carbon-based Materials Research
- Gas Sensing Nanomaterials and Sensors
- Acoustic Wave Resonator Technologies
- NMR spectroscopy and applications
- Organic and Molecular Conductors Research
- Layered Double Hydroxides Synthesis and Applications
- Nanopore and Nanochannel Transport Studies
- Zeolite Catalysis and Synthesis
- Molecular Sensors and Ion Detection
- Membrane Separation and Gas Transport
- Thermal properties of materials
AkzoNobel (Netherlands)
2023
University of Amsterdam
2015-2019
Sandia National Laboratories
2018
Universidad Argentina de la Empresa
1989
The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. pore structure M-MOF-74 exhibits a high internal surface area an exceptionally large adsorption capacity. chemical environment the adsorbate molecule in can be tuned by exchanging metal ion incorporated structure. To optimize materials given process, insights into how choice affects interaction strength molecules to model these...
Abstract Negative thermal expansion materials are of interest for an array composite material applications whereby they can compensate the behavior a positive matrix. In this work, various design strategies systematically tuning coefficient in diverse series metal–organic frameworks (MOFs) demonstrated. By independently varying metal, ligand, topology, and guest environment representative MOFs, range negative behaviors experimentally achieved. Insights into origin these obtained through...
The separation of styrene/ethylbenzene mixture is great importance in the petrochemical industry. Current technology uses distillation; this difficult because small, 9 K, difference boiling points. An alternative method selective adsorption nanoporous materials such as zeolites and metal-organic frameworks. Here we present a simulation screening study for by adsorptive means near pore saturation conditions. Under these conditions, different entropic mechanisms can dictate process....
Determining the finite-temperature structure of hybrid perovskite ${\mathrm{MAPbI}}_{3}$ is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve atomic molecular dynamics (MD). The resulting depends on density functional approximation (DFA) in case ab initio MD force field classical MD. We compare between 250 400 K obtained with different DFAs fields one consistent manner. symmetry ${\mathrm{PbI}}_{3}$ framework analyzed as well...
We report the first experimental study into thermomechanical and viscoelastic properties of a metal-organic framework (MOF) material. Nanoindentations show decrease in Young's modulus, consistent with classical molecular dynamics simulations, hardness HKUST-1 increasing temperature over 25-100 °C range. Variable-temperature dynamic mechanical analysis reveals significant creep behavior, reduction 56% 88% 10 min at 25 100 °C, respectively. This result suggests that, despite increased density...
Constructing functional forms and their corresponding force field parameters for the metal-linker interface of metal-organic frameworks is challenging. We propose fitting these on elastic tensor, computed from ab initio density theory calculations. The advantage this top-down approach that it becomes evident if are missing when components tensor off. As a proof-of-concept, new flexible MIL-47(V) derived. Negative thermal expansion observed framework flexibility has negligible effect...
For the design of adsorptive-separation units, knowledge is required multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin in open-metal site (OMS) materials due to non-ideal donor-acceptor interactions. Using a density-function-theory-based energy decomposition scheme, we develop physically justifiable classical force field that incorporates missing orbital interactions using an appropriate functional form. Our first-principles derived shows...
Electronic energies and elastic constants of four amino functionalized MIL-47(V) supercells were computed using the plane wave density functional theory to determine influence substituent positions on organic linker.
Hückel theory is an empirical quantum chemical method that allows students to solve the secular equations using pen-and-paper. Usually simple hydrocarbons are considered for this exercise, which might not be inspiring students. In work, we present basic Python code eigenvalue problem and apply it successfully molecular motors. It demonstrated can qualitatively predict red-shifting of excitation wavelength upon substituting aromatic core a motor. The calculated frontier orbitals agree well...
Water adsorption can have a significant impact on metal-organic framework (MOF) performance properties, ranging from occupying active sites in catalytic reactions to co-adsorbing at the most favorable gas separation and storage applications.The novel topic addressed this presentation is understanding, for MOF that stable after moisture exposure, what are reversible, loadingdependent structural changes occur during water adsorption.Herein, combination of situ synchrotron diffraction along...