Experimental measurements and molecular simulations were conducted for two zeolitic imidazolate frameworks, ZIF-8 ZIF-76. The transferability of the force field was tested by comparing simulation results gas adsorption with experimental data available in literature other ZIF materials (ZIF-69). Owing to good agreement observed between data, can be used identify preferential sites, which are located close organic linkers. Topological mapping potential-energy surfaces makes it possible relate...

This study deals with the enhancement of CO2 uptake by ligand functionalization zeolitic imidazolate framework (ZIF) materials. The dipole moment could be considered as one main criteria for adsorption enhancement. To verify this hypothesis, an experimental–computational was performed on isoreticular ZIF series sodalite (SOD) topology using published structures (ZIF-8, ZIF-90, and ZIF-Cl) well hypothetical (ZIF-COOH ZIF-NO2) designated DFT calculations. An analysis structural adsorptive...

Abstract The prediction of multicomponent adsorption equilibria from single‐component data is one the most challenging and important problems in adsorption. chief obstacle to progress a scarcity accurate consistent experimental over wide range temperature loading for testing theories. Several binaries ternary system on two types zeolites (silicalite faujasite) were studied combination calorimeter‐volumetric apparatus. Activity coefficients excess functions enthalpy, free energy, entropy...

Practical applications require hydrothermally stable metal–organic frameworks (MOFs). Achieving MOFs in the presence of water or humidity is challenging, especially for with open metals sites (OMSs) due to high affinity molecules toward OMSs. A straightforward solution tackling this problem protect OMSs porous structure MOFs. facile post-synthetic modification (PSM) method synthesis molecular glycine-doped CuBTC MOF (BTC = benzene-1,3,5-tricarboxylic acid) was developed study. Developed...

Properties of four polymers intrinsic microporosity containing Tröger's base units were assessed for CO2 capture experimentally and computationally. Structural properties included average pore size, size distribution, surface area, accessible volume, whereas thermodynamic focused on density, sorption isotherms, enthalpies adsorption. It was found that the shape contortion site plays a more important role than polymer density when assessing capacity material, presence Tröger unit only...

This work presents a combined molecular simulation and experimental study to understand the effect of graphene on packing gas adsorption performance new class polymers, known as polymers intrinsic microporosity (PIMs). PIMs can be processed membranes or other useful forms their chemistry tailored for specific applications. Their rigid contorted macromolecular structures give rise large amount microvoids attractive small molecule adsorption. We show that presence in composite affects...

Isosteric heats and adsorption isotherms were measured for combinations of three alkanes (methane, ethane, propane) on a series six high-silica zeolites (TON, MTW, UTD-1, MFI, FER, FAU). Three these UTD-1) have one-dimensional channels, two (MFI, FER) two-dimensional intersecting FAU has spherical cavities. Since the adsorbate molecules are nonpolar possess high Si/Al ratio, electrostatic energies small in comparison to van der Waals energies. Heats methane at limit zero coverage 27.2, 20.9,...

The behavior of surfactant−inorganic oxide−solvent systems is studied using lattice Monte Carlo simulations. Under no inorganic condensation conditions, these phase separate into a liquid crystal that contains mainly surfactant and oxide, in equilibrium with solvent-rich phase. In the studied, solvent oxide have favorable interactions head, but oxide−surfactant are stronger than solvent−surfactant interactions, which leads to separation, regardless miscibility. formation ordered phases...

The design of a new class materials, called organic molecules intrinsic microporosity (OMIMs), incorporates awkward, concave shapes to prevent efficient packing molecules, resulting in microporosity. This work presents predictive molecular simulations and experimental wide-angle X-ray scattering (WAXS) for series biphenyl-core OMIMs with varying end-group geometries. Development the utilized simulation protocol was based on comparison several methods WAXS patterns. In addition, examination...

In this work we propose an original methodology to predict the isosteric heat of adsorption polar and non-polar gases adsorbed in different Zeolitic Imidazolate Framework (ZIF) materials, combining molecular simulation results with a quantitative structure–property relationship (QSPR) approach. The main contribution our study is development series structural descriptors that are useful describe capability adsorbents. A linear established correlate characteristics ZIF structures adsorption....

This study shows that for a reliable evaluation of porous adsorbents carbon capture based on the fixed bed adsorption analysis, one must consider effect velocity variation due to make fair judgment predicting performance materials under flow conditions. A combined experimental and numerical CO 2 /N in beds using three forms amorphous powder (bulk activated carbon, AC), crystalline CuBTC metal‐organic framework, MOF) pellets (pelleted CuBTC) was carried out show breakthrough curves....

Graphene oxide (GO) membranes offer exceptional promise for certain aqueous separation challenges, such as desalination. Central to unlocking this and optimizing performance a given is the establishment of detailed molecular-level understanding how membrane's composition affects its structural transport properties. This currently lacking, in part due fact that, until recently, molecular models with realistic distribution oxygen functionalities interlayer flake structure were unavailable. To...

A multi-step molecular dynamics procedure was developed to construct and characterise fully flexible atomistic models of graphene oxide (GO) membranes.

Interphase properties in composites, adhesives and protective coatings can be predicted on the basis of interfacial interactions between polymeric precursor molecules inorganic surface during network formation. The strength molecular is expected to determine local segmental mobility (polymer glass transition temperature, Tg) cure degree.Conventional analysis techniques atomic force microscopy coupled with infrared (AFM-IR) are applied nanocomposite specimens precisely characterise...

The impact of alcohol additives on the self-assembly surfactants in supercritical carbon dioxide is investigated using lattice Monte Carlo simulations. We observe that all studied (model) alcohols reduce critical micelle concentration. reduction stronger longer hydrocarbon chain alcohol, and higher Short-chain are found to concentrate surfactant layer aggregates, replacing molecules leading a strong decrease aggregation number large increase aggregates. On other hand, only small with length...

Understanding interactions at the polymer / metal oxide interface is central to improving performance lifetime of corrosion resistant coatings, where network polymers commonly form via step growth mechanisms in presence pigments. Here we employ a holistic analytical approach encompassing ATR-FTIR, DSC and molecular dynamics simulations consider how crosslinker structure affects adsorption incorporation into network, using stoichiometric mixture diglycidylether bisphenol-A (DGEBA) with...

A new calorimeter has been designed to measure isosteric heats of adsorption from gaseous mixtures with simultaneous measurements loading and composition. The combined at a single reference temperature provide complete thermodynamic information on the equilibrium behavior binary mixture. components mixture are dosed alternately so that individual can be determined two successive measurements. necessity establishing within 30 min adding dose gas placed stringent limitations design sample...