A5040225128- Metal-Organic Frameworks: Synthesis and Applications
- Field-Flow Fractionation Techniques
- Phase Equilibria and Thermodynamics
- Ionic liquids properties and applications
- Carbon Dioxide Capture Technologies
- Covalent Organic Framework Applications
- Zeolite Catalysis and Synthesis
- Membrane Separation and Gas Transport
- Crystallography and molecular interactions
- Hydrogen Storage and Materials
- Organic Chemistry Cycloaddition Reactions
- Inorganic and Organometallic Chemistry
- Boron and Carbon Nanomaterials Research
- Chemical Thermodynamics and Molecular Structure
- Hydrocarbon exploration and reservoir analysis
- Advanced Thermodynamics and Statistical Mechanics
- thermodynamics and calorimetric analyses
- Electrochemical Analysis and Applications
- Nuclear reactor physics and engineering
- Synthesis and Catalytic Reactions
- Thermodynamic properties of mixtures
- Graphene research and applications
- NMR spectroscopy and applications
- Chemical Reaction Mechanisms
- Inorganic Fluorides and Related Compounds
University of Mazandaran
2014-2024
University of Ottawa
2011
University of Tehran
2000-2001
Bidentate phosphonate monoesters are analogues of popular dicarboxylate linkers in MOFs, but with an alkoxy tether close to the coordinating site. Herein, we report 3-D MOF materials based upon monoester linkers. Cu(1,4-benzenediphosphonate bis(monoalkyl ester), CuBDPR, ethyl is nonporous; however, methyl generates isomorphous framework that porous and captures CO2 a high isosteric heat adsorption 45 kJ mol–1. Computational modeling reveals uptake extremely sensitive both flexing structure...
Structures and dynamics of nine geminal dicationic ionic liquids (DILs) Cn(mim)2X2, where n = 3, 6, 9 X PF6(-), BF4(-), Br(-), were studied by molecular dynamic simulations (J. Phys. Chem.B2004, 108, 2038-2047). A force field with a minor modification for C3(mim)2 × 2 was adopted the simulations. Densities, detailed microscopic structures, mean-square displacements (MSD), self-diffusivities various ion pairs from MD have been presented. The calculated densities C9(mim)2X2 (X Br(-) BF4(-))...
AbstractIn this paper, structural and dynamical properties of five imidazolium-based ionic liquids (ILs) [amim]Br (a = methyl, ethyl, butyl, pentyl, hexyl) were studied by molecular dynamics simulations. United atom force field (UAFF) has been used for the representation interaction between ions. Good agreement with experimental data was obtained simulated density based on UAFF. The calculated densities gradually decrease an increase in length alkyl side chain, which is a result weakening...
Abstract The quantum mechanics (QM) method and grand canonical Monte Carlo (GCMC) simulations are used to study the effect of lithium cation doping on adsorption separation CO 2 , CH 4 H a twofold interwoven metal–organic framework (MOF), Zn (NDC) (diPyNI) (NDC=2,6‐naphthalenedicarboxylate; diPyNI= N ′‐di‐(4‐pyridyl)‐1,4,5,8‐naphthalenetetracarboxydiimide). Second‐order Moller–Plesset (MP2) calculations (Li + –diPyNI) cluster model show that energetically most favorable binding site is above...
In this work, the adsorption of acetylene and its binary mixture with methane on MOF-5, HKUST-1 MOF-505 was studied using Grand Canonical Monte Carlo molecular simulations. The preferred sites molecules into metal–organic frameworks (MOFs) were investigated. simulated isotherms MOF-5 agreed well experimental ones without any reparameterisation potential parameters but for interaction copper ion reparameterised. Comparisons calculated in MOFs showed that had lowest capacity. Our results...
Abstract In this work, the geometrical and electronic properties of mono cationic ionic liquid 1‐hexyl‐3‐methylimidazolium halides ([C 6 (mim)] + _X − , X=Cl, Br I) dicationic 1,3‐bis[3‐methylimidazolium‐1‐yl]hexane (mim) 2 X ], were studied using density functional theory (DFT). The most stable conformer these two types liquids (IL) are determined compared with each other. Results show that in conformers, both monocationic ILs ILs, Cl anions prefer to locate almost plane imidazolium ring...
In the present study, structure and dynamics of three dicationic ionic liquids (DILs) with a functional amide group in imidazolium ring bis(trifluoromethanesulfonyl)imide, [TFSI]- anion has been studied by molecular (MD) simulations. Densities, radial distribution functions (RDFs), combined (CDFs), spatial functions, mean-square displacements (MSD), self-diffusivities for ions have calculated from MD The densities [C4(amim)2][TFSI]2 at different temperatures agreed well experimental values....
Porous solid adsorbents have received considerable attention as a promising alternative to the traditional cryogenic distillation for separating olefin/paraffin mixtures. In this work, we studied pure components well ethylene/ethane and propylene/propane binary mixtures uptakes selectivities at 318 K 1 bar into metal-organic frameworks Ni2(dobdc) Ni2(m-dobdc) using GCMC simulations. We used DFT method modify potential model of carbon–carbon double bond in unsaturated hydrocarbons. results...