Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide-water mixtures.

Potential applications of previously synthesized pillared graphene oxide frameworks with phenyldiboronic acid linkers in the field of the adsorption and separation of polar protic and aprotic liquid solvents have been systematically explored using grand canonical Monte Carlo simulations. Particular attention was initially paid to the adsorption of pure liquid water, methanol, and dimethyl sulfoxide. The results obtained a significant increase in the isosteric heat of adsorption at low uptake in the case of dimethyl sulfoxide, which is about 17.9 and 26.8 kJ/mol higher than the values corresponding to methanol and water adsorption. These findings indicated that from a thermodynamic point of view, these pillared graphene oxide frameworks could be used in the separation of dimethyl sulfoxide-water liquid mixtures. Systematic grand canonical Monte Carlo simulations were then subsequently performed for dimethyl sulfoxide-water mixtures, with a low dimethyl sulfoxide concentration. The calculated values of the separation selectivity indicate that these materials could have potential applications in the separation of these mixed liquid solvents. Molecular dynamics simulations performed for a representative adsorbed mixture have revealed a substantial slowing down of the dynamics under confinement, particularly in the case of the hydrogen bonds formed between water and dimethyl sulfoxide.

Covalently linked benzothiadiazole-fullerene adducts for organic optoelectronic devices: synthesis and characterization.

Fullerene adducts have attracted attention in a variety of applications including organic optoelectronic devices. In this regard, we have designed a covalently linked donor-acceptor dyad comprising a fluorobenzothiadiazole-thiophene (BTF2-Th) unit with the electron acceptor fullerene in an Acceptor-Donor-Acceptor (A-D-A) molecular arrangement. We synthesized and characterized two new covalently bonded benzothiadiazole-based fullerene molecules, mono-adduct, 7 (benzothiadiazole : PC61BM = 1 : 1, anchored terminally via esterification reaction) and multi-adduct, 10-I (benzothiadiazole : PC61BM = n : 1, where n ≥ 1, attached directly to the fullerene core via the Prato reaction) using different synthetic strategies. A broadening of the UV-visible spectra of the modified fullerene derivative with strong absorption from 350 to 500 nm and at low wavelengths is observed as compared to PC61BM. A suitable bandgap, good electronic conductivity, and appreciable solubility in solvents suggest their utility in optoelectronic devices. The mono-adduct 7 showed two-order higher electron mobility as compared to bis-adduct 10-I due to retention of extended conjugation in fullerene, as in the case of PC61BM. Experimentally determined optical properties and energy levels of the fullerene adducts were found to be in good agreement and supported by theoretical calculations. The presence of BTF2 affects the ground state dipole moments as well as the absorption strengths, most noticeable in the case of two attached BTF2 moieties. The HOMO and LUMO levels are found to be localized on the fullerene cage with the extension of the HOMO to the BTF2 unit more and the same is noticed in ground state dipole moment in the side-chain functionalized structure. Such structural arrangement provides easy charge transfer between acceptor and donor units to allow a concomitant effect of favorable optoelectronic properties, energy levels of the frontier orbitals, effective exciton dissociation, and charge transport which may reduce processing complexity to advance single material-based future optoelectronic devices.

CF4 Capture and Separation of CF4-SF6 and CF4-N2 Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal-Organic Frameworks: A Computational Study.

The adsorption of pure fluid carbon tetrafluoride and the separation of CF4-SF6 and CF4-N2 fluid mixtures using representative nanoporous materials have been investigated by employing Monte Carlo and molecular dynamics simulation techniques. The selected materials under study were the three-dimensional carbon nanotube networks, pillared graphene using carbon nanotube pillars, and the SIFSIX-2-Cu metal-organic framework. The selection of these materials was based on their previously reported efficiency to separate fluid SF6-N2 mixtures. The pressure dependence of the thermodynamic and kinetic separation selectivity for the CF4-SF6 and CF4-N2 fluid mixtures has therefore been investigated, to provide deeper insights into the molecular scale phenomena taking place in the investigated nanoporous materials. The results obtained have revealed that under near-ambient pressure conditions, the carbon-based nanoporous materials exhibit a higher gravimetric fluid uptake and thermodynamic separation selectivity. The SIFSIX-2-Cu material exhibits a slightly higher kinetic selectivity at ambient and high pressures.

Vanillin chitosan miscible hydrogel blends and their prospects for 3D printing biomedical applications.

In the present study, chitosan (CS) reacted with vanillin through a Schiff base reaction forming the vanillin-CS (VACS) derivative. FTIR and 1H NMR spectra confirmed the derivatization of CS, the enhanced swelling behavior was long-established while XRD measurement stated the semicrystalline nature of the VACS derivative. In a further step, blends between CS and VACS were prepared in ratios CS/VACS 90/10 up to 10/90 w/w and the formation of hydrogen bonds was noticed through FTIR and XRD measurements. Structural optimizations were performed within the framework of density functional theory and interaction energies Eint were calculated. Collectively, these results along with viscosity measurements and SEM images prove the miscibility of CS/VACS blends. In the optimum CS/VACS ratios, inks for 3D printing application were prepared in different concentrations (3%w/v, 4%w/v, 5%w/v, 6%w/v). The augmentation of the samples' viscosity values influenced by the polymeric concentration was assessed while their thereafter printing application was conducted.

Dissolution Enhancement and Controlled Release of Paclitaxel Drug via a Hybrid Nanocarrier Based on mPEG-PCL Amphiphilic Copolymer and Fe-BTC Porous Metal-Organic Framework.

In the present work, the porous metal-organic framework (MOF) Basolite®F300 (Fe-BTC) was tested as a potential drug-releasing depot to enhance the solubility of the anticancer drug paclitaxel (PTX) and to prepare controlled release formulations after its encapsulation in amphiphilic methoxy poly(ethylene glycol)-poly(ε-caprolactone) (mPEG-PCL) nanoparticles. Investigation revealed that drug adsorption in Fe-BTC reached approximately 40%, a relatively high level, and also led to an overall drug amorphization as confirmed by differential scanning calorimetry (DSC) and X-ray diffraction (XRD). The dissolution rate of PTX-loaded MOF was substantially enhanced achieving a complete (100%) release within four days, while the neat drug only reached a 13% maximum rate (3-4 days). This PTX-Fe-BTC nanocomposite was further encapsulated into a mPEG-PCL matrix, a typical aliphatic amphiphilic copolyester synthesized in our lab, whose biocompatibility was validated by in vitro cytotoxicity tests toward human umbilical vein endothelial cells (HUVEC). Encapsulation was performed according to the solid-in-oil-in-water emulsion/solvent evaporation technique, resulting in nanoparticles of about 143 nm, slightly larger of those prepared without the pre-adsorption of PTX on Fe-BTC (138 nm, respectively). Transmission electron microscopy (TEM) imaging revealed that spherical nanoparticles with embedded PTX-loaded Fe-BTC nanoparticles were indeed fabricated, with sizes ranging from 80 to 150 nm. Regions of the composite Fe-BTC-PTX system in the infrared (IR) spectrum are identified as signatures of the drug-MOF interaction. The dissolution profiles of all nanoparticles showed an initial burst release, attributed to the drug amount located at the nanoparticles surface or close to it, followed by a steadily and controlled release. This is corroborated by computational analysis that reveals that PTX attaches effectively to Fe-BTC building blocks, but its relatively large size limits diffusion through crystalline regions of Fe-BTC. The dissolution behaviour can be described through a bimodal diffusivity model. The nanoparticles studied could serve as potential chemotherapeutic candidates for PTX delivery.

Effect of Poly(vinyl alcohol) on Nanoencapsulation of Budesonide in Chitosan Nanoparticles via Ionic Gelation and Its Improved Bioavailability.

Chitosan (CS) is a polymer extensively used in drug delivery formulations mainly due to its biocompatibility and low toxicity. In the present study, chitosan was used for nanoencapsulation of a budesonide (BUD) drug via the well-established ionic gelation technique and a slight modification of it, using also poly(vinyl alcohol) (PVA) as a surfactant. Scanning electron microscopy (SEM) micrographs revealed that spherical nanoparticles were successfully prepared with average sizes range between 363 and 543 nm, as were measured by dynamic light scattering (DLS), while zeta potential verified their positive charged surface. X-ray diffraction (XRD) patterns revealed that BUD was encapsulated in crystalline state in nanoparticles but with a lower degree of crystallinity than the neat drug, which was also proven by differential scanning calorimetry (DSC) and melting peak measurements. This could be attributed to interactions that take place between BUD and CS, which were revealed by FTIR and by an extended computational study. An in vitro release study of budesonide showed a slight enhancement in the BUD dissolution profile, compared to the neat drug. However, drug release was substantially increased by introducing PVA during the nanoencapsulation procedure, which is attributed to the higher amorphization of BUD on these nanoparticles. The release curves were analyzed using a diffusion model that allows estimation of BUD diffusivity in the nanoparticles.

Tunable macroscale structural superlubricity in two-layer graphene via strain engineering.

Achieving structural superlubricity in graphitic samples of macroscale size is particularly challenging due to difficulties in sliding large contact areas of commensurate stacking domains. Here, we show the presence of macroscale structural superlubricity between two randomly stacked graphene layers produced by both mechanical exfoliation and chemical vapour deposition. By measuring the shifts of Raman peaks under strain we estimate the values of frictional interlayer shear stress (ILSS) in the superlubricity regime (mm scale) under ambient conditions. The random incommensurate stacking, the presence of wrinkles and the mismatch in the lattice constant between two graphene layers induced by the tensile strain differential are considered responsible for the facile shearing at the macroscale. Furthermore, molecular dynamic simulations show that the stick-slip behaviour does not hold for incommensurate chiral shearing directions for which the ILSS decreases substantially, supporting the experimental observations. Our results pave the way for overcoming several limitations in achieving macroscale superlubricity using graphene.

Ab initio study of medium sized boron-doped silicon clusters SinBm, n = 11-13, m = 1-3.

The ground state and energetically low structures of neutral SinBm clusters, of medium size with n = 11-13, m = 1-3, are identified, presented and rationalized. Structures of the nanoclusters are predicted using density functional theory (DFT) and employing the HSE06 range-separated hybrid exchange-correlation functional. For these systems the functional is shown to offer systematic performance when benchmarked against high accuracy coupled-cluster CCSD(T) and compared to well known functionals used in the literature. Discrepancies for small size systems present in the literature are addressed and resolved. The structural evolution patterns of the clusters are discussed and common structural features (substructures) are identified. Cluster geometries are extensively searched via a particle swarm optimization algorithm alongside more traditional methodologies. In addition to the binding energies (that include zero-point energy corrections) of the structures, the optical gaps and UV/visible absorption spectra are reported, employing the CAM-B3LYP functional that was benchmarked against the high level EOM-CCSD level of theory. The computed infrared spectra are provided and discussed in length with respect to structural details. Their effectiveness as charge transfer units is examined. Optical gaps range between 1.4-2.5 eV, and are adjustable through the boron and silicon content of the clusters, which, along with the increased structural stability, offers promise for applications in optoelectronics.

Wrinkled Few-Layer Graphene as Highly Efficient Load Bearer.

Multilayered graphitic materials are not suitable as load-bearers due to their inherent weak interlayer bonding (for example, graphite is a solid lubricant in certain applications). This situation is largely improved when two-dimensional (2D) materials such as a monolayer (SLG) graphene are employed. The downside in these cases is the presence of thermally or mechanically induced wrinkles which are ubiquitous in 2D materials. Here we set out to examine the effect of extensive large wavelength/amplitude wrinkling on the stress transfer capabilities of exfoliated simply supported graphene flakes. Contrary to common belief we present clear evidence that this type of "corrugation" enhances the load-bearing capacity of few-layer graphene as compared to "flat" specimens. This effect is the result of the significant increase of the graphene/polymer interfacial shear stress per increment of applied strain due to wrinkling and paves the way for designing affordable graphene composites with highly improved stress-transfer efficiency.

New D-A1-D-A2-Type Regular Terpolymers Containing Benzothiadiazole and Benzotrithiophene Acceptor Units for Photovoltaic Application.

Two novel regular terpolymers that are of D-A1-D-A2 type and contain benzothiadiazole and 2,5-dibromo-8-dodecanoylbenzo[1,2-b:3,4-b':5,6-d″]trithiophene (P1) or 2,8-dibromo-5-dodecanoylbenzene[1,2-b:3,4-b':5,6-d″]trithiophene (P2) acceptor units with the same thiophene donor were synthesized through Stille coupling, and their optical and electrochemical properties were investigated. The highest occupied molecular orbital (HOMO) and lowest unoccupied (LUMO) molecular orbital energy levels of these terpolymers indicate that there is sufficient LUMO offset with PCBM for efficient exciton dissociation, and their deeper HOMO levels ensure the high open-circuit voltage for the resultant bulk heterojunction solar cells. Measurements on the solar cell devices also confirm that compared to those based on P2 the devices based on P1 possess a higher short-circuit photocurrent (Jsc) as well as a higher fill factor (FF), which is attributed to the lower bandgap and higher hole mobility for P1, whereas the Voc is higher for the devices that are based on P2, which may be a result of P2 having a lower HOMO energy level than P1. The optimized polymer solar cells fabricated using P1:PC71BM (DIO/CF) and P2:PC71BM (CF/DIO) for the active layers showed a PCE of 7.19% and 6.34%, respectively. Atomic force microscopy (AFM) images of P1:PC71BM blend films show that they exhibit more suitable morphology with favorable interpenetrating networks, which favors high Jsc and FF. Moreover, P1 exhibits a more crystalline nature than P2 that also favors the charge transport. This may be a result of better molecular packing, more distinct phase separation of the blended films, as well as a reduction of charge recombination.

Fully Hydrogenated Beryllium Nanoclusters.

We present the ground state and energetically low structures of BenH2n nanoclusters as predicted using density functional theory (DFT) and employing the M06 meta-hybrid exchange-correlation functional. Results using the M06 functional are benchmarked against high accuracy coupled-cluster CCSD(T) and found to be in excellent agreement. For small values of n, the linear or polymeric form is the lowest energy geometry, while for sizes larger, n > 9 ring type and link type structures are the energetically lowest configurations. This trend has also been observed through ab initio molecular dynamics (AIMD) simulations at finite temperatures. In addition to the binding energies of the structures we report on polymerization energies, Be-H bond energies with respect to coordination details, hydrogen desorption energies of saturated and oversaturated species, as well as computed infrared spectra of all the ground state and energetically low lying structures presented. Furthermore, we find that the saturated polymeric forms of the nanoclusters cannot retain molecular hydrogen, in contrast to what is expected when zero point energy corrections are not taken into account.

Graphene flakes under controlled biaxial deformation.

Thin membranes, such as monolayer graphene of monoatomic thickness, are bound to exhibit lateral buckling under uniaxial tensile loading that impairs its mechanical behaviour. In this work, we have developed an experimental device to subject 2D materials to controlled equibiaxial strain on supported beams that can be flexed up or down to subject the material to either compression or tension, respectively. Using strain gauges in tandem with Raman spectroscopy measurements, we monitor the G and 2D phonon properties of graphene under biaxial strain and thus extract important information about the uptake of stress under these conditions. The experimental shift over strain for the G and 2D Raman peaks were found to be in the range of 62.3 ± 5 cm(-1)/%, and 148.2 ± 6 cm(-1)/%, respectively, for monolayer but also bilayer graphenes. The corresponding Grüneisen parameters for the G and 2D peaks were found to be between 1.97 ± 0.15 and 2.86 ± 0.12, respectively. These values agree reasonably well with those obtained from small-strain bubble-type experiments. The results presented are also backed up by classical and ab initio molecular dynamics simulations and excellent agreement of Γ-E2g shifts with strains and the Grüneisen parameter was observed.

Chitosan derivatives as effective nanocarriers for ocular release of timolol drug.

The aim of the present study was to evaluate the effectiveness of neat chitosan (CS) and its derivatives with succinic anhydride (CSUC) and 2-carboxybenzaldehyde (CBCS) as appropriate nanocarriers for ocular release of timolol maleate (Tim). Drug nanoencapsulation was performed via ionic crosslinking gelation of the used carriers and sodium tripolyphosphate (TPP). Nanoparticles with size ranged from about 190 to 525 nm were prepared and it was found that the formed size was directly depended on the used carrier and their ratios with TPP. For CS derivatives it was found that as the amount of TPP increased, the particle size increased too, while both derivatives proceeded to nanoparticles with smaller size than that of neat CS. The interactions between carriers and TPP were studied theoretically using all-electron calculations within the framework of density functional theory (DFT). In most of nanoparticles formulations, Tim was entrapped in amorphous form, while the drug entrapment efficiency was higher in CBCS derivative.It was indicated that Tim release rate depended mainly on the used carrier, particle size of prepared nanocarriers and drug loading. From the theoretical release data analysis, it was found that the Tim release was a stagewise procedure with drug diffusion being the dominant release mechanism for each stage.

Phonon properties of graphene derived from molecular dynamics simulations.

A method that utilises atomic trajectories and velocities from molecular dynamics simulations has been suitably adapted and employed for the implicit calculation of the phonon dispersion curves of graphene. Classical potentials widely used in the literature were employed. Their performance was assessed for each individual phonon branch and the overall phonon dispersion, using available inelastic x-ray scattering data. The method is promising for systems with large scale periodicity, accounts for anharmonic effects and non-bonding interactions with a general environment, and it is applicable under finite temperatures. The temperature dependence of the phonon dispersion curves has been examined with emphasis on the doubly degenerate Raman active Γ-E2g phonon at the zone centre, where experimental results are available. The potentials used show diverse behaviour. The Tersoff-2010 potential exhibits the most systematic and physically sound behaviour in this regard, and gives a first-order temperature coefficient of χ = -0.05 cm(-1)/K for the Γ-E2g shift in agreement with reported experimental values.

Suspended monolayer graphene under true uniaxial deformation.

2D crystals, such as graphene, exhibit the higher strength and stiffness of any other known man-made or natural material. So far, this assertion has been primarily based on modelling predictions and on bending experiments in combination with pertinent modelling. True uniaxial loading of suspended graphene is not easy to accomplish; however such an experiment is of paramount importance in order to assess the intrinsic properties of graphene without the influence of an underlying substrate. In this work we report on uniaxial tension of graphene up to moderate strains of ∼0.8%. This has been made possible by sandwiching the graphene flake between two polymethylmethacrylate (PMMA) layers and by suspending its central part by the removal of a section of PMMA with e-beam lithography. True uniaxial deformation is confirmed by the measured large phonon shifts with strain by Raman spectroscopy and the indication of lateral buckling (similar to what is observed for thin macroscopic membranes under tension). Finally, we also report on how the stress is transferred to the suspended specimen through the adhesive grips and determine the value of interfacial shear stress that is required for efficient axial loading in such a system.

Graphene Mechanics: Current Status and Perspectives.

The mechanical properties of 2D materials such as monolayer graphene are of extreme importance for several potential applications. We summarize the experimental and theoretical results to date on mechanical loading of freely suspended or fully supported graphene. We assess the obtained axial properties of the material in tension and compression and comment on the methods used for deriving the various reported values. We also report on past and current efforts to define the elastic constants of graphene in a 3D representation. Current areas of research that are concerned with the effect of production method and/or the presence of defects upon the mechanical integrity of graphene are also covered. Finally, we examine extensively the work related to the effect of graphene deformation upon its electronic properties and the possibility of employing strained graphene in future electronic applications.

Efficient bulk heterojunction solar cells based on solution processed small molecules based on the same benzo[1,2-b:4, 5-b']thiophene unit as core donor and different terminal units.

We report the synthesis, characterization, and optical and electrochemical of properties of two novel molecules DRT3-BDT (1) and DTT3-BDT (2), comprising the same BDT central core (donor) and different end capped acceptor units, i.e. rhodanine with ethyl hexyl and thiazolidione with ethylhexyl, respectively, linked via an alkyl-substituted terthiophene (3 T) π-conjugation bridge. The electrochemical properties of these small molecules indicate that their energy levels are compatible with energy levels of PC71BM for efficient exciton dissociation. These molecules have been used as electron donors along with PC71BM as an electron acceptor, for the fabrication of solution processed "small molecule" bulk heterojunction (BHJ) solar cells (smOPV). The device prepared from optimized 1:PC71BM(1:1) processed cast from DIO (3%v)/CF solvent exhibited a power conversion efficiency of 6.76% with Jsc = 11.92 mA cm(-2), Voc = 0.90 and FF = 0.63. The device with 2:PC71BM under the same conditions showed a lower PCE of 5.25% with Jsc = 10.52 mA cm(-2), Voc = 0.86 and FF = 0.56. The AFM, TEM and PL quenching measurements revealed that the high Jsc is a result of the appropriate morphology and exciton dissociation. The performances were compared for the devices based on two small molecules. The higher Jsc for device 1 was attributed to its better nanoscale phase separation, smooth surface and higher carrier mobility in the 1:PC71BM blend film. Moreover, the higher value of FF for the 1:PC71BM based device was ascribed to a good balance between the electron and hole mobilities.

Stress transfer mechanisms at the submicron level for graphene/polymer systems.

The stress transfer mechanism from a polymer substrate to a nanoinclusion, such as a graphene flake, is of extreme interest for the production of effective nanocomposites. Previous work conducted mainly at the micron scale has shown that the intrinsic mechanism of stress transfer is shear at the interface. However, since the interfacial shear takes its maximum value at the very edge of the nanoinclusion it is of extreme interest to assess the effect of edge integrity upon axial stress transfer at the submicron scale. Here, we conduct a detailed Raman line mapping near the edges of a monolayer graphene flake that is simply supported onto an epoxy-based photoresist (SU8)/poly(methyl methacrylate) matrix at steps as small as 100 nm. We show for the first time that the distribution of axial strain (stress) along the flake deviates somewhat from the classical shear-lag prediction for a region of ∼ 2 µm from the edge. This behavior is mainly attributed to the presence of residual stresses, unintentional doping, and/or edge effects (deviation from the equilibrium values of bond lengths and angles, as well as different edge chiralities). By considering a simple balance of shear-to-normal stresses at the interface we are able to directly convert the strain (stress) gradient to values of interfacial shear stress for all the applied tensile levels without assuming classical shear-lag behavior. For large flakes a maximum value of interfacial shear stress of 0.4 MPa is obtained prior to flake slipping.

Synthesis, optical and electrochemical properties of the A-π-D-π-A porphyrin and its application as an electron donor in efficient solution processed bulk heterojunction solar cells.

A conjugated acceptor-donor-acceptor (A-π-D-π-A) with the Zn-porphyrin core and the di-cyanovinyl substituted thiophene (A) connected at meso positions denoted as was designed and synthesized. The optical and electrochemical properties of were investigated. This new porphyrin exhibits a broad and intense absorption in the visible and near infrared regions. Bulk-heterojunction (BHJ) solution processed organic solar cells based on this porphyrin, as electron donor material, and PC71BM ([6,6]-phenyl C71 butyric acid methyl ester), as electron acceptor material, were fabricated using THF and a pyridine-THF solvent exhibiting a power conversion efficiency of 3.65% and 5.24%, respectively. The difference in efficiencies is due to the enhancement of the short circuit current J(sc) and FF of the solar cell, which is ascribed to a stronger and broader incident photon to current efficiency (IPCE) response and a better balanced charge transport in the device processed with the pyridine-THF solvent.

Alternative use of cross-linked polyallylamine (known as Sevelamer pharmaceutical compound) as biosorbent.

In this study, an alternative use of Sevelamer carbonate (SEV, a cross-linked polyallylamine which is a widely known pharmaceutical compound) was suggested. The existence of primary and secondary amino groups (with different ratios) in its molecule increases its adsorption potential and use as biosorbent material. SEV was tested as biosorbent material aiming the removal of heavy metals and dyes from simulated effluents. As heavy metals and dyes, hexavalent chromium (Cr(VI)) and Remazol Brilliant Blue RN (RB) were used, respectively. A full adsorption study was done confirming the strong adsorption capability of SEV. The maximum theoretical adsorption capacity (Qm) was 772 and 485mg/g for single-component solutions of RB and Cr(VI), respectively; the respective values for binary mixtures of the same concentration (200mg/L) were 445 and 309mg/g respectively (calculated after fitting to Langmuir-Freundlich isotherm model at 25°C). The same experiments were also done at increasing temperatures (45 and 65°C) concluding thermodynamic remarks (ΔH(0)>0; ΔG(0)<0; ΔS(0)>0). The effect of contact time was analyzed running kinetic adsorption experiments and fitting them to pseudo-second order kinetic equation. The reusability was evaluated completing successfully 20 cycles of reuse (adsorption/desorption). The adsorption mechanism among SEV molecules and Cr(VI) or/and RB was clarified using FTIR spectroscopy before and after adsorption in line with a detailed theoretical modeling which provided important calculations. SEV was also characterized using swelling experiments, BET, SEM, XRD, TGA techniques.