Molecular simulation studies of adsorption of hydrogen cyanide and methyl ethyl ketone on zeolite NaX and activated carbon

In the present research study the primary aim is to understand and characterize the physical adsorption of polar molecules namely, hydrogen cyanide and methyl ethyl ketone (MEK) in zeolite NaX, and activated carbon through detailed Monte-Carlo simulations and computational quantum chemistry techniques. The sorption capacity and affinity of the zeolite is compared with activated carbon with different acid site concentrations, type of acid site, and pore sizes by simulating single component isotherms and Henry's constant at 25 degrees C. The role/contribution of certain types of electrostatic interactions namely charge-dipole, charge-induced dipole with zeolite NaX and activated carbon, as well as dipole-dipole interactions among polar molecules is analyzed and discussed.     

Effect of moisture on H(2)S adsorption by copper impregnated activated carbon

The aim of this study is to investigate the effect of moisture on adsorption efficiency of hydrogen sulfide (H(2)S) by impregnated activated carbon (IAC). Copper(II) nitrate was used as an impregnant. Two humidification conditions of IAC, pre-moistened and gas stream containing moisture, were studied. The experimental results revealed that the copper species onto the IAC was suggested to be Cu(OH)(2) that deposited on activated carbon during the impregnation process. The adsorption mechanism of H(2)S by copper impregnated IAC was proposed, involving physic-sorption and chemical reactions. Moreover, the H(2)S breakthrough capacity decreased with increasing the relative humidity of gas stream. The causes were attributed to three points as follow: the competition adsorption occurred between moisture and H(2)S; the copper(II) species reduced to copper(I) species leading to IAC deactivation; and the rate of chemical reaction restrained by moisture.     

Experimental and modelling studies of carbon dioxide adsorption by porous biomass derived activated carbon

The goal of the study was to produce a low-cost activated carbon from agricultural residues via single stage carbon dioxide (CO₂) activation and to investigate its applicability in capturing CO₂ flue gas. The performance of the activated carbon was characterized in terms of the chemical composition, surface morphology as well as textural characteristics. The adsorption capacity was investigated at three temperatures of 25, 50 and 100 °C for different types of adsorbate, such as purified carbon dioxide and binary mixture of carbon dioxide and nitrogen. The purified CO₂ adsorption study showed that the greatest adsorption capacity of the optimized activated carbon of 1.79 mmol g^?1 was obtained at the lowest operating temperature. In addition, the adsorption study proved that the adsorption capacity for binary mixtures was lower due to the reduction in partial pressure. The experimental values of the purified CO₂ adsorption were modelled by the Lagergren pseudo-first-order model, pseudo-second-order model, and intra-particle diffusion model. Based on the analysis, it inferred that the adsorption of CO₂ followed the pseudo-second-order model with regression coefficient value higher than 0.995. In addition, the adsorption study was governed by both film diffusion and intra-particle diffusion. The activation energy that was lesser than 25 kJ mol^?1 implied that physical adsorption (physisorption) occurred.     

活性炭纤维(ACF)吸附二硫化碳(CS2)的研究

研究了商用活性炭纤维(Activated carbonf fiber-ACF)对二硫化碳(Carbon disulfide-CS2)的吸附件能,并与活性炭(Activated carbon-AC)、沸石吸附CS2的性能做了对比.重点考察了CS2浓度、吸附气流量、湿度和ACF含水量对CS2在ACF上吸附性能的影响.结果表明:相对于AC、沸石,ACF对CS2的吸附快、吸附率高,达46.5%;CS2浓度、吸附气流量增加,穿透点前移;湿度和含水量上升会明显降低ACF对CS2的吸附性能,当湿度升至65%时,吸附时间缩短28.6%;当含水量为质量分数45%时,穿透时间提前42.9%;当含水量增至质量分数60%时,CS2迅速穿透,ACF几乎不能再吸附CS2.     

CFD simulation and experimental validation of ethanol adsorption onto activated carbon packed heat exchanger

Experimental validation of simulated adsorber/desorber beds for sorption cooling applications is essential to obtain reliable results. We have conducted rigorous simulation of the adsorption process occurring in a finned tube adsorber utilizing 2D-axisymmetric geometry. The adsorber uses activated carbon–ethanol as adsorbent–refrigerant pair. It is cooled with water at nearly 30 °C and experiencing a sharp pressure increase of ethanol from 0.95 kPa initially to 6 kPa. The simulated temperatures at adsorbent thicknesses of 0, 1, 5 and 10 mm from tube outer diameter showed an increase in adsorbent temperature up to 20 °C from its initial temperature. They were slightly higher at start of adsorption and were consistent with experimental data at higher flow time. The validated CFD model will serve as a base for evaluating and optimizing activated carbon–ethanol adsorption cooling cycle. It can be extended also to different adsorber designs and other adsorbent–adsorbate pairs.     

Dynamic adsorption of trinitrotoluene on granular activated carbon

The effects of trinitrotoluene (TNT) dynamic adsorption on granular activated carbon produced by 'Miloje Zakic', Serbia, are presented. The main task was to determine the conditions for TNT dynamic adsorption in order to remove the dissolved TNT from wastewater. The effects of temperature, concentration and flow rate in the chromatographic system were examined. Flow rates between 1 and 4 dm(3)/h were used. The heights of activated carbon in the columns were 70 and 135 mm while the diameter was 12 mm. The experiments were conducted at different temperatures (10-60 degrees C) and TNT influent concentrations ranging from 32.76 to 171 mg/dm(3) were used. The adsorption capacity of the activated carbon increased with increasing temperature, but it decreased with increasing input concentration and flow rate. The results obtained indicate that the influence of temperature is greater than was expected and the bed height and the amount of GAC used could be significantly lowered by increasing the temperature. The possibility of desorbing TNT from saturated activated carbon was also investigated. The amount of TNT adsorbed per mass unit of adsorbent was calculated using a model that optimally agreed with the experimental data.     

Comparative experimental study of methane adsorption on multi-walled carbon nanotubes and granular activated carbons

In this study, methane storage capacity of granular activated carbons (GACs) and two types of multi-walled carbon nanotubes (MWCNTs) was investigated and compared. An experimental apparatus consisting a dual adsorption vessel was set up for measurement of equilibrium adsorption of methane on adsorbents using volumetric technique at pressure range of 0–50?bar at different temperatures. The first type of MWCNs has shown lower methane uptake (4.5?mmol?g^?1) compared to GACs (6.5?mmol?g^?1) at the temperature of 283.15?K and the pressure of 50?bar, while 33?mmol?g^?1 of methane storage capacity was achieved using the second type of MWCNTs that is much higher than methane storage on GACs at the same operating conditions. The superior uptake performance for the second type of MWCNTs can be attributed to its specific characteristics such as smaller pore size and higher pore volume. The experimental data of adsorption were almost equally well described by Langmuir, Freundlich and Sips equations to determine the model isotherms. The isosteric heat of methane adsorption on the adsorbent was calculated based on Clausius–Clapeyron and the Sips isotherm model using the experimental data at different temperatures. Results revealed that the isosteric heat of methane adsorption on MWCNTs was lower than the heat of methane adsorption on GACs. Low values obtained for isosteric heats of adsorption indicated dominance of physisorption mechanism for all adsorbents. In general, the obtained data indicated that some well-structured MWCNTs with uniform and narrow size distribution as well as higher pore volume are potential materials for methane storage and deserve further study.     

Experimental and theoretical study of adsorption kinetics of Difluoromethane onto activated carbons

This paper presents theoretical and experimental adsorption kinetics of Difluoromethane (HFC-32) onto activated carbon powder of type Maxsorb III and activated carbon fiber of type A-20. The experimental runs have been conducted on an apparatus that has been designed and built specially for this purpose. The adsorption kinetics have been determined at different adsorption temperatures ranging from 25 °C to 65 °C. The experimental data are reduced and fitted with linear driving force (LDF) and Fickian diffusion (FD) models. It has been found that both LDF and FD models are able to simulate the adsorption kinetics of HFC-32 onto activated carbon powder and fiber with an error of ±5%.     

活性炭对正丁烷的吸附动力学研究

以木屑为原料、磷酸为活化剂,经过碳化、活化两步法制备的丁烷吸附炭,并考察了活性炭的吸附时间、正丁烷流量和吸附温度的变化对正丁烷吸附性能的影响;研究了活性炭在不同温度下的吸附动力学行为。实验证明,活性炭吸附正丁烷是一个吸附与解吸并存的快速物理吸附过程。正丁烷流量显著影响活性炭的吸附速率和吸附时间,但不影响活性炭的饱和吸附量(qe)。活性炭对正丁烷的饱和吸附量随着温度的升高而降低,表明正丁烷在活性炭上的吸附为放热反应。活性炭对正丁烷的吸附动力学行为遵循班厄姆动力学方程,其相关系数R2均>0.99,通过班厄姆方程计算得到的qe与实验得到的qe非常接近,通过拟合可以得到理想的吸附速率方程。     

Enhancement in hydrogen storage in carbon nanotubes under modified conditions

We investigate the hydrogen adsorbing characteristics of single-walled carbon nanotubes (CNTs) through fundamental molecular dynamics simulations that characterize the role of ambient pressure and temperature, the presence of surface charges on the CNTs, inclusion of metal ion interconnects, and nanocapillary effects. While the literature suggests that hydrogen spillover due to the presence of metallic contaminants enhances storage on and inside the nanotubes, we find this to be significant for alkali and not transition metals. Charging the CNT surfaces does not significantly enhance hydrogen storage. We find that the bulk of the hydrogen storage occurs inside CNTs due to their nanocapillarity effect. Storage is much more dependent on external thermodynamic conditions such as the temperature and the pressure than on these facets of the CNT structure. The dependence of storage on the external thermodynamic conditions is analyzed and the optimal range of operating conditions is identified.     

Nitrogen adsorption isotherms for zeolite and activated carbon

Detailed desorption isotherm data of nitrogen in Molecular Sieves Type 13X and GI grade activated carbon are presented. The temperature ranged from 78.92 to 372.04 K and the pressure ranged from 0 to 20 × 10⁵ N m⁻². Universal correlation features for data in the temperature range 148.7 K < T < 273.16 K were obtained. Analytical expressions for the isotherms are presented, and relevant theoretical implications are discussed.     

CuO impregnated activated carbon for catalytic wet peroxide oxidation of phenol

This paper presents an original approach to the removal of phenol in synthetic wastewater by catalytic wet peroxide oxidation with copper binding activated carbon (CuAC) catalysts. The characteristics and oxidation performance of CuAC in the wet hydrogen peroxide catalytic oxidation of phenol were studied in a batch reactor at 80 °C. Complete conversion of the oxidant, hydrogen peroxide, was observed with CuAC catalyst in 20 min oxidation, and a highly efficient phenol removal and chemical oxygen demand (COD) abatement were achieved in the first 30 min. The good oxidation performance of CuAC catalyst was contributed to the activity enhancement of copper oxide, which was binding in the carbon matrix. It can be concluded that the efficiency of oxidation dominated by the residual H₂O₂ in this study. An over 90% COD removal was achieved by using the multiple-step addition in this catalytic oxidation.     

Impregnation of ZnO onto activated carbon under hydrothermal conditions and its photocatalytic properties

Zinc oxide photocatalyst was impregnated onto the activated carbon under mild hydrothermal conditions (T=150°C, P = 20–30 bars) to form a ZnO:AC composite material. The ZnO:AC composite was characterized using powder X-ray diffraction (XRD), Fourier infrared spectroscopy (FTIR), BET surface area measurements and scanning electron microscopy (SEM). As-prepared ZnO:AC composite exhibited higher photocatalytic activity when compared to the commercial ZnO and untreated activated carbon; this was testified by the degradation of acid violet dye using ZnO:AC and commercial ZnO. The effect of various parameters such as initial dye concentration, catalyst loading, pH of the medium, source and intensity of illumination on the photocatalytic degradation of acid violet using ZnO:AC were investigated. Real time textile effluents have also been considered for the degradation using ZnO:AC composites. The reduction in the chemical oxygen demand (COD) values of the treated effluents revealed a complete destruction of the organic molecules along with the color removal.     

Adsorption equilibrium of hydrogen on graphene sheets and activated carbon

For obtaining the technical data to evaluate the performance of hydrogen storage by adsorption on graphene sheets (GS), analysis of adsorption equilibrium of hydrogen on the GS and the activated carbon were carried out based on the hydrogen adsorption data covering a wide temperature range. The GS and SAC-02 activated carbon, which respectively had a specific surface area about 300 m²/g and 2074 m²/g, were selected as adsorbents. Six adsorption isotherms of excess amounts of high purity hydrogen were measured at temperature from 77.15 K to 293.15 K and pressure up to 6 MPa. Parameters of Langmuir, Langmuir–Freundlich and Toth equations were set by non-linear fit against adsorption data, predicting accuracy of the equations was then evaluated by the accumulated relative errors between experimental data and those from the equations under different pressure regions. Absolute adsorption amounts determined by the modified equation were used to calculate the isosteric heat of adsorption.It shows that both adsorption isotherms of hydrogen on the GS and the activated carbon have the features of Type I, but the trend of isotherms varying over the pressure is different within the lower temperature region. Results from Langmuir equation have the largest error. Toth equation can much accurately predict the adsorption data with an overall accumulated relative error less than 4%. The value of the isosteric heat of hydrogen adsorption on the GS is about 5.06–6.37 kJ/mol, which is much higher than 4.05–5.52 kJ/mol for hydrogen on the SAC-02 activated carbon under the whole experimental condition. It reveals that interaction between hydrogen molecules and the graphene layer is stronger than that of hydrogen and carbon surface, and Toth equation could be appropriate to analyzing adsorption equilibrium for hydrogen on carbon based adsorbents.     

Cryogenic adsorption of nitrogen on activated carbon: Experiment and modeling

A cryo-sorption device was built based on a commercial gas sorption analyzer with its sample chamber connected to the 2nd stage of the Gifford-McMahon (GM) cryocooler (by SUMITOMO Corporation), which could provide the operation temperature ranging from 4.5 K to 300 K; The nitrogen adsorption isotherms ranging from 95 to 160 K were obtained by volumetric method on the PICATIF activated carbon. Isosteric heat of adsorption was calculated using the Clausius–Clapeyron equation and was around 8 kJ/mol. Conventional isotherm models and the artificial neural network (ANN) were applied to analyze the adsorption data, the Dual-site Langmuir and the Toth equation turned out to be the most suitable empirical isotherm model; Adsorption equilibrium data at some temperature was used to train the neural network and the rest was used to validate and predict, it turned out that the accuracy of the prediction by the ANN increased with increasing hidden-layer, and it was within ±5% for the three-hidden-layer ANN, and it showed better performance than the conventional isotherm model; Considering large time consumption and complexity of the adsorption experiment, the ANN method can be applied to get more adsorption data based on the already known experimental data.     

成型活性炭的制备及其甲烷吸附性能的研究

以羧甲基纤维素(CMC)为粘结剂、比表面积为2325m2/g的粉状活性炭为原料,考察了成型活性炭的制备及其对甲烷吸附性能的影响。正交实验结果表明,影响甲烷体积吸附量的因素由大到小依次为:成型压力>热处理温度>热处理时间>粘结剂的添加比例,并且得出了这种成型活性炭的最佳成型工艺,即:成型压力62.5MPa,热处理温度250℃,热处理时间90min,粘结剂质量添加比例20%。用最佳条件制备的成型活性炭在298K和3.6MPa下对甲烷的体积吸附量可达167.9。     

Perchlorate adsorption and desorption on activated carbon and anion exchange resin

The mechanisms of perchlorate adsorption on activated carbon (AC) and anion exchange resin (SR-7 resin) were investigated using Raman, FTIR, and zeta potential analyses. Batch adsorption and desorption results demonstrated that the adsorption of perchlorate by AC and SR-7 resin was reversible. The reversibility of perchlorate adsorption by the resin was also proved by column regeneration test. Solution pH significantly affected perchlorate adsorption and the zeta potential of AC, while it did not influence perchlorate adsorption and the zeta potential of resin. Zeta potential measurements showed that perchlorate was adsorbed on the negatively charged AC surface. Raman spectra indicated the adsorption resulted in an obvious position shift of the perchlorate peak, suggesting that perchlorate was associated with functional groups on AC at neutral pH through interactions stronger than electrostatic interaction. The adsorbed perchlorate on the resin exhibited a Raman peak at similar position as the aqueous perchlorate, indicating that perchlorate was adsorbed on the resin through electrostatic attraction between the anion and positively charged surface sites.     

Adsorption of dimethyl methylphosphonate on metal impregnated carbons under static conditions

Active carbon, grade 80 CTC, of surface area 1199m(2)/g, 12x30 BSS particle size and coconut shell origin was impregnated (5%, W/W) with various impregnants such as Cu(II) 1,1,1,5,5,5-hexafluoroacetylacetonate, Cu(II) 1,1,1-trifluoroacetylacetonate, 1-phenylbute-1,3-dione-2-oxime plus Cu(II) using incipient wetness technique. These impregnated carbons along with active carbon (Grade 80 CTC) and whetlerite were studied for the adsorption of dimethyl methylphosphonate (DMMP) at 33+/-1 degrees C under static conditions. Cu(II) 1,1,1,5,5,5-hexafluoroacetylacetonate impregnated carbon system showed highest uptake (68.5%, W/W) of DMMP amongst all the carbon systems, however, active carbon with higher surface area could adsorb 61.5% (W/W) of DMMP under same conditions. It indicated that the adsorption by Cu(II) 1,1,1,5,5,5-hexafluoroacetylacetonate impregnated carbon was not only due to physisorption but chemisorption as well. Kinetics of adsorption was also studied and various parameters such as equilibration time, equilibration capacity, rate constant (k), diffusional exponent (n) and constant (K) were determined. Carbons with and without DMMP exposure were also studied using IR and TGA techniques. Reaction products were analyzed using gas chromatography coupled with mass spectrometry (GC/MS) and found to be methyl methylphosphonic acid (MMPA) and methylphosphonic acid (MPA) for Cu(II) 1,1,1,5,5,5-hexafluoroacetylacetonate impregnated carbon.     

Cracking of plain carbon steel in hydrogen sulfide solutions

The mechanism of cracking of high-strength steel in aqueous hydrogen sulfide solutions was studied. Certain preventive measures were proposed.