A5034729855- Metal-Organic Frameworks: Synthesis and Applications
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Covalent Organic Framework Applications
- Hydrogen Storage and Materials
- Machine Learning in Materials Science
- Membrane Separation and Gas Transport
- Graphene research and applications
- Phase Equilibria and Thermodynamics
- Advancements in Battery Materials
- Carbon dioxide utilization in catalysis
- Carbon Dioxide Capture Technologies
- Catalytic Processes in Materials Science
- Inorganic Fluorides and Related Compounds
- Dendrimers and Hyperbranched Polymers
- Zeolite Catalysis and Synthesis
- Nanoparticle-Based Drug Delivery
- Carbon Nanotubes in Composites
- Crystallography and molecular interactions
- Magnetism in coordination complexes
- Boron and Carbon Nanomaterials Research
- Gas Sensing Nanomaterials and Sensors
- Catalysis and Oxidation Reactions
- Enhanced Oil Recovery Techniques
- Polymer Science and PVC
University of Crete
2014-2024
University Hospital of Heraklion
2017-2019
Northwestern University
2013
National Centre of Scientific Research "Demokritos"
2008
A multiscale theoretical approach was used to investigate hydrogen storage in a novel three-dimensional carbon nanostructure. This nanoporous material has by design tunable pore sizes and surface areas. Its interaction with studied thoroughly via ab initio grand canonical Monte Carlo calculations. Our results show that, if this is doped lithium cations, it can store up 41 g H2/L under ambient conditions, almost reaching the DOE volumetric requirement for mobile applications.
A new functionalization technique, solvent-assisted ligand incorporation (SALI), was developed to efficiently incorporate carboxylate-based functionalities in the Zr-based metal-organic framework, NU-1000. Unlike previous metal node strategies, which utilize dative bonding coordinatively unsaturated sites, SALI introduces functional groups as charge compensating and strongly bound moieties Zr6 node. Utilizing SALI, we have attached perfluoroalkane carboxylates of various chain lengths...
Successful implementation of reticular chemistry using a judiciously designed rigid octatopic carboxylate organic linker allowed the construction expanded HKUST-1-like tbo-MOF series with intrinsic strong CH4 adsorption sites. The Cu-analogue displayed concomitant enhancement gravimetric and volumetric surface area highest reported uptake among tbo family, comparable to best performing metal frameworks (MOFs) for storage. corresponding (BET) areas 3971 m(2) g(-1) 2363 cm(-3) represent an...
Application of machine learning (ML) methods for the determination gas adsorption capacities nanomaterials, such as metal–organic frameworks (MOF), has been extensively investigated over past few years a computationally efficient alternative to time-consuming and demanding molecular simulations. Depending on thermodynamic conditions adsorbed gas, ML found provide very accurate results. In this work, we go one step further introduce chemical intuition in our descriptors by using "type" atoms...
A multiscale theoretical approach was used for the investigation of hydrogen storage in recently synthesized carbon nanoscrolls. First, ab initio calculations at density functional level theory (DFT) were performed order to (a) calculate binding energy H2 molecules walls nanoscrolls and (b) fit parameters interatomic potential Monte Carlo simulations. Second, classical simulations estimating capacity "experimental size" containing thousands atoms. Our results show that pure cannot accumulate...
A combination of quantum and classical calculations have been performed in order to investigate hydrogen storage metal−organic frameworks (MOFs) modified by lithium alkoxide groups. Ab initio showed that the interaction energies between molecules this functional group are up three times larger compared with unmodified MOF. This trend was verified grand canonical Monte Carlo (GCMC) simulations various thermodynamic conditions. The gravimetric capacity Li-modified MOFs reached value 10 wt % at...
Hydrogen storage properties have been studied on newly designed three-dimensional covalent-organic framework (3D-COF). The design of these materials was based the ctn network ultralow density COF-102. structures were optimized by multiscale techniques and checked for their capacities grand canonical Monte Carlo simulations. Our simulations demonstrate that gravimetric uptake one new COFs can overpass value 25 wt % in 77 K reach Department Energy's target 6 room temperature, classifying them...
Considerable progress has been made recently in the use of nanoporous materials for hydrogen storage. In this article, current status field and future challenges are discussed, ranging from important open fundamental questions, such as density volume adsorbed phase its relationship to overall storage capacity, development new functional complete system design. With regard fundamentals, neutron scattering study H2, suitable adsorption isotherm equations, accurate computational modelling...
By means of Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) computational techniques, the effect Li doping on hydrogen storage capability Metal Organic Frameworks (MOFs) is explored. The atom preferably located over organic linker. It found that atoms significantly increase interaction energy between molecules Li-doped linker MOF, compared to undoped case. As a result, GCMC simulations show presence enhances capacity, especially under intermediate pressure conditions.
Solvent-assisted linker exchange (SALE) was performed on a pillared-paddlewheel metal–organic framework (MOF), SALEM-5, to achieve incorporation of longer linkers into the material. The 9-Å meso-1,2-di(4-pyridyl)-1,2-ethanediol pillar SALEM-5 successfully replaced by 11-Å, 14-Å, and 17-Å pillars generate daughter MOFs SALEM-6, SALEM-7, SALEM-8. frameworks possess more open cages, as demonstrated structural modeling from powder X-ray diffraction patterns, larger solvent accessible space,...
In the present study, we propose a new set of descriptors that, along with few structural features nanoporous materials, can be used by machine learning algorithms for accurate predictions gas uptake capacities these materials. All closely resemble helium atom void fraction material framework. However, instead atom, particle an appropriately defined van der Waals radius is used. The fractions small number particles found to sufficient characterize uniquely structure each and account most...
In the present study, we propose a new set of descriptors, appropriate for machine learning (ML) methods, aiming to predict accurately gas adsorption capacities nanoporous materials. The work focuses on systems with nonnegligible electrostatic interactions between materials' framework and guest gas. For that, CO2, H2, H2S gases are examined. approach is generalization our recent development no interactions, such as CH4. both types systems, ML descriptors consider probabilities by small...
A multiscale theoretical approach is used for the investigation of hydrogen storage in three-dimensional covalent organic frameworks (3D-COFs). First, ab initio calculations were performed at density functional level theory, accompanied with more accurate MP2 to obtain binding sites these recently synthesized ultralight materials large surface areas. Second, classical grand canonical Monte-Carlo simulations carried out uptake under different thermodynamic conditions. Our results demonstrate...
A new class of materials for H2 storage is proposed in this work. They can be synthesized by substitution the OH groups oxidized graphitic with alkoxide OLi groups. This strategy increases interaction material to 3.7 kcal/mol without affecting its structural stability. model made OLi-functionalized pillared graphene was studied as a representative multiscale theoretical techniques. Our simulations showed that material, both U.S. Department Of Energy's gravimetric and volumetric uptake...
By means of ab initio methods, the effect on H(2) storage ability a newly proposed organic linker for IRMOF-14 has been studied. The comprises negatively charged sulfonate (-SO(3)(-1)) group in combination with Li cation. It is found that these two groups significantly increase interaction energy between hydrogen molecules and new MOF. substituted may host up to six an average 1.5 kcal/mol per molecule. This value three times larger than binding over bare obtained from DFT calculations. GCMC...
To enhance the hydrogen storage ability of covalent-organic framework materials (COFs), we have studied insertion lithium alkoxide groups in these materials. First-principles calculations predicted structure group material and its interaction with multiple molecules. Grand Canonical Monte Carlo simulations shown enhanced gravimetric volumetric uptake both at 77 300 K pressures up to 100 bar for new Lithium COF reached 22 wt % 51 g/L 77K bar, while room temperature overpasses Department...
Kotzabasaki <italic>et al.</italic> use a multiscale computational approach to investigate the microscopic behaviour of gemcitabine stored in (OH)-IRMOF-74-III. The principles can be exploited for nano-carrier screening purposes prior experimental investigation.
Guest responsive porous materials represent an important and fascinating class of multifunctional solids that have attracted considerable attention in recent years. An understanding how these structures form is essential toward their rational design, which a prerequisite for the development tailor-made advanced applications. We herein report novel series stable rare-earth (RE) MOFs show rare continuous breathing behavior unprecedented gas-trapping property. used asymmetric 4-c tetratopic...
A multiscale theoretical approach (ab initio and Grand Canonical Monte Carlo calculations) was used to investigate hydrogen storage in a novel three-dimensional carbon nanostructure. Our results show that large-pore PNN can overpass the gravimetric capacity of 20% at 77 K while Li-doped reach value 8% room temperature.
Two 2-D Zr<sup>4+</sup> MOFs displaying microporous structures, remarkable stability, exceptional UO<sub>2</sub><sup>2+</sup> sorption capacity and ability to sorb immobilize ions from various types of real-world aqueous media are reported.
Today, due to the momentary release of carbon dioxide and increasing global heat, solutions that prevent this greenhouse gas into atmosphere are very important. In work, a nanoporous sorbent with 3D framework chemical formula [Ca1.5(FDC)1.5(DMF)] (MUT-13) (FDC2–= furan-2,5-dicarboxylate, DMF= N,N-dimethylformamide) was prepared in different synthetic routes. Single crystal MUT-13 identified by X-ray crystallographic analysis other physicochemical analyses. Then, help GCMC, performance...