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Academic literature on the topic 'Models for adsorption'

Author: Grafiati

Published: 5 June 2025

Last updated: 15 July 2025

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Journal articles on the topic "Models for adsorption"

1

Choi, Jiyeon, Ardie Septian, and Won Sik Shin. "Influence of Salinity on the Removal of Ni and Zn by Phosphate-Intercalated Nano Montmorillonite (PINM)." Minerals 10, no. 11 (2020): 980. http://dx.doi.org/10.3390/min10110980.

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The salinity influence on the adsorptions of Ni and Zn onto phosphate-intercalated nano montmorillonite (PINM) were investigated. Single adsorption isotherm models fitted the single adsorption data well. The adsorption capacity of Ni was higher than that of Zn onto PINM at different salinities. The single adsorption parameters from Langmuir model (QmL and bL) were compared with the binary adsorption (QmL* and bL*). The QmL* of Zn was lower than that of Ni. The simultaneous presence of Ni and Zn decreased the adsorption capacities. The single and binary adsorptions onto PINM were affected by the salinity. The competitive Langmuir model (CLM), P-factor, Murali and Aylmore (M−A) models, and ideal adsorbed solution theory (IAST) were satisfactory in predicting the binary adsorption data; the CLM showed the best fitting results. Our results showed that the PINM can be used as an active Ni and Zn adsorbent for a permeable reactive barrier (PRB) in the remediation of saline groundwater.

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Van Riemsdijk, W. H., G. H. Bolt, L. K. Koopal, and J. Blaakmeer. "Electrolyte adsorption on heterogeneous surfaces: adsorption models." Journal of Colloid and Interface Science 109, no. 1 (1986): 219–28. http://dx.doi.org/10.1016/0021-9797(86)90296-1.

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Bozgeyik, Kadriye, and Turkan Kopac. "Synthesis of Multi-Walled Carbon Nanotube-Zirconia Composite and Bovine Serum Albumin Adsorption Characteristics." Materials Science Forum 900 (July 2017): 27–31. http://dx.doi.org/10.4028/www.scientific.net/msf.900.27.

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Multi-walled carbon nanotube-zirconia composite (MWNT-ZrO2) was synthesized by a simple in situ chemical precipitation method. Adsorption of bovine serum albumin (BSA) from aqueous solution on the MWNT-ZrO2 composite was studied using batch technique at different pH and temperatures. The adsorption equilibrium and kinetic data were analzed using different models. The adsorption isotherm data could be described by both of the Langmuir and Freundlich adsorption models. Adsorption kinetics followed the pseudo-first-order rate model. MWNT loading improved the surface and the BSA adsorptive characteristics of zirconia.

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A. Gadooa, Zainab, and Mohammed N. Abbas. "REVIEW: MATHEMATICAL MODELLING OF HEAVY METALS REMOVAL FROM PETROLEUM REFINERY WASTEWATER." Journal of Engineering and Sustainable Development 25, Special (2021): 3–31. http://dx.doi.org/10.31272/jeasd.conf.2.3.3.

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Adsorption is a commonly used procedure in environmental applications in the chemical industry. In comparison proposed mathematical models to explain batch adsorption as it relates to isotherms and kinetics, fixed-bed or column adsorption has a dearth of models to describe and forecast. While the latter is the most common alternative in practice. The current analysis begins with a brief overview of basic concepts and mathematical models used to characterize batch adsorption's mass transfer and isotherm behavior, which dominates Natural adsorption behavior in columns. Following that, the commonly used models for predicting the breakthrough curve, such as the Clark, Thomas, Adams-Bohart, and Yoon-Nelson models, are fleetingly discussed from a mathematical and process perspective. Their fundamental characteristics are also discussed, including their benefits and intrinsic flaws. This analysis can aid those who are involved in adsorption in columns in selecting or developing a correct and realistic model for their research and applications.

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Arif, Muhammad. "Exploring microgel adsorption: synthesis, classification, and pollutant removal dynamics." RSC Advances 14, no. 14 (2024): 9445–71. http://dx.doi.org/10.1039/d4ra00563e.

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Adsorptive property of microgels is reported briefly in this review. Morphology and synthetic methods of adsorbent (microgels) are described. Various adsorption isotherms and kinetic models of adsorption are also discussed.

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Musah, Monday, Yakubu Azeh, John Mathew, Musa Umar, Zulaihat Abdulhamid, and Aishetu Muhammad. "Adsorption Kinetics and Isotherm Models: A Review." Caliphate Journal of Science and Technology 4, no. 1 (2022): 20–26. http://dx.doi.org/10.4314/cajost.v4i1.3.

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Adsorption Kinetics describes the rate at which solute is adsorbed and the resident time of the adsorbates on the solid-liquid interface. Adsorption isotherms play important role in determining the interaction between adsorbate and adsorbent and the optimum adsorption capacity of adsorbent. This article considered selected adsorption kinetics and isotherms models. Pseudo first order, Pseudo second order, Elovich, Bhattacharya and Venkobachar, and Natarajan and Khalaf were adsorption kinetics reviewed on the assumption that the process behaves as heterogeneous reaction at solid-liquid interface. Adsorption kinetics equation presented takes the form of straight line, the slopes and intercepts of the plots are used to determine adsorption capacity of adsorbent, rate constant, rate of adsorption and intraparticle diffusion. Value of correlation coefficient obtained is used in determining the adsorption kinetics model that best describe the adsorption process. Langmuir, Freundlich, Radlich-Peterson, Temkin and Dubinin-Radushkevic adsorption isotherms were presented. Their slopes and intercepts provide insight on adsorption affinity, mean free energy, whether the adsorption is physisorption or chemisorptions, single or multilayer. Adsorption kinetics and isotherms reviewed provide essential information required for understanding adsorption process. Keywords: Adsorption; kinetics; isotherms; pseudo first order; Langmuir

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7

Indhumathi, P., S. Sathiyaraj, U. S. Shoba, P. S. Syed Shabudeen, and C. Jayabalakrishnan. "Thermodynamic and Kinetic Models for Removal of Thorium from Aqueous Solution." Journal of Advanced Physics 6, no. 1 (2017): 148–56. http://dx.doi.org/10.1166/jap.2017.1301.

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Adsorption is a unique process for the removal of pollutants from water and wastewater since the process is cost effective, easily adoptable and environmentally compatible. The micro algae are a promising way to produce a useful adsorbent for Thorium (VI) removal from aqueous solution. The specific surface area of the microalgae was determined and its properties studied by scanning electron microscopy (SEM). Adsorptive removal of Thorium (VI) from aqueous solution on micro algae has been studied under varying conditions of agitation time, metal ion concentration, adsorbent dose and pH to assess the kinetic and equilibrium parameters. Adsorption equilibrium was obtained in 120 min for 20 to 120 mg/L of Thorium (VI) concentrations. The Langmuir, Freundlich, Temkin, Redlich-Peterson isotherm models, kinetic models and thermodynamic models were found to provide an excellent fitting of the adsorption data. The adsorption capacity of thorium 91.73% maximum percent removal in thorium at pH 3. This adsorbent was found to be effective and economically attractive.

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van Riemsdijk, W. H., J. C. M. de Wit, L. K. Koopal, and G. H. Bolt. "Metal ion adsorption on heterogeneous surfaces: Adsorption models." Journal of Colloid and Interface Science 116, no. 2 (1987): 511–22. http://dx.doi.org/10.1016/0021-9797(87)90147-0.

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Dinh, Hien Thi, Nam Trung Tran, and Dai Xuan Trinh. "Investigation into the Adsorption of Methylene Blue and Methyl Orange by UiO-66-NO2 Nanoparticles." Journal of Analytical Methods in Chemistry 2021 (June 12, 2021): 1–10. http://dx.doi.org/10.1155/2021/5512174.

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In this work, the adsorptive removal of methylene blue and methyl orange by UiO-66-NO2 nanoparticles was studied. The influence of pH on the adsorption capacity was assessed. The kinetics of the adsorption process were investigated and compared with pseudo-first-order, pseudo-second-order, Elovich, and intraparticle models. The kinetics of the adsorption fits moderately with the pseudo-first-order, but perfectly fits with pseudo-second-order models, and has a very good fit with the Elovich and intraparticle models. The adsorption isotherms were measured and compared with the Langmuir and Freundlich models. The adsorption capacity of methyl orange (MO) on UiO-66-NO2 nanoparticles (142.9 mg/g) was over three times higher than that of methylene blue (MB) on the nanoparticles (41.7 mg/g). The discrepancy between these capacities was attributed to the presence of the -NO2 functional group, which caused a strong negative mesomeric effect in the metal-organic framework structure.

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Nsikak, B. Essien, Odoemelam Stevens, and Bassey Essien Uduak. "Sorghum Waste as an Adsorbent for the Removal of Nickel, Copper and Chromium ions from Aqueous Solution." Chemistry Research Journal 3, no. 1 (2018): 74–83. https://doi.org/10.5281/zenodo.13925588.

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This study was carried out to investigate the adsorption efficiency of Sorghum waste for the removal of Ni<sup>2+</sup>, Cu<sup>2+</sup> and Cr<sup>2+</sup> from aqueous solution using batch process. The experiment utilized sorghum waste as adsorbent, as an approach to address some levels of resource recovery. The results obtained indicated that sorghum is an effective adsorbent for the removal of Ni<sup>2+</sup>, Cu<sup>2+</sup> and Cr<sup>2+</sup> from aqueous solution because it has some useful functional groups (including C=N stretch, N-H O-H and C-H stretches), in addition to other adsorptive properties. The adsorption of these metal ions from aqueous solution is consistent with the mechanism of physical adsorption; it is time, concentration, adsorbent dose and pH dependent. Its adsorption characteristics best fitted the Freundlich, Temkin and Dubinin-Radushkevich adsorption models. From the Freundlich and Temkin models, the extent of interaction was established through the values of their respective adsorption constant. Also the adsorption kinetic of the adsorbates agrees excellently with the pseudo second order kinetic models.

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Dissertations / Theses on the topic "Models for adsorption"

1

Veal, Andrew Richard. "Models of polymer adsorption and collapse." Thesis, University of Oxford, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.277107.

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Onugha, Leonard C. "Kinetic models for protein adsorption on porous cylindrical particles." Thesis, Swansea University, 2002. https://cronfa.swan.ac.uk/Record/cronfa42788.

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Most chromatographic purification techniques for macromolecuies (biopolymers) operate on the principles of adsorption. The rate of the adsorption process depends on mass transfer kinetics. Previous models of the adsorption kinetics have assumed that the adsorbent/packing particles used are spherical. Adsorbents which are fibrous or consist of rod-like particles offer potential advantages over the spherical particles. Whatman UK Ltd. market a semi-rigid cellulosic range of chromatographic adsorbents for macromolecule separation (Express-Ion) which are of this type, i.e. may be likened in shape to cylinders. The major aim of this study is to develop detailed kinetic models for the pore diffusion and mass transfer processes governing the adsorption kinetics of proteins that will predict the concentration-time profiles for the adsorption in both stirred tank and packed column modes of operation using semi-rigid cylindrical adsorbents. 1 he models have been developed to allow for particle size distribution within adsorbent samples, and for the delay and mixing that occurs in the flow line of the equipment. The stirred cell model constructed has been validated by fitting theoretical data to experimental curves obtained for the adsorption of bovine serum albumin on the anion exchanger Express-Ion D. This system was characterised by determining adsorption isotherms and the physical parameters of the adsorbent. The effects of varying the protein concentration, effective pore diffusivity, liquid film mass transfer coefficient, particle dispersity, number of particle size groups, stirrer speed, and the equilibrium isotherm parameters on the adsorption profiles has been studied. A packed bed variant model has also been constructed and used to predict the effect of process parameters on the breakthrough curve in a packed bed (chromatographic) mode, and to study the effects of particle geometry on the adsorption process.

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Seitsonen, Ari Paavo. "Theoretical investigations into adsorption and co-adsorption on transition metal surfaces as models to heterogeneous catalysis." [S.l.] : [s.n.], 2002. http://deposit.ddb.de/cgi-bin/dokserv?idn=963831291.

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Johnson, William H. "Sorption models for U, Cs, and Cd on upper Atlantic Coastal Plain soils." Thesis, Georgia Institute of Technology, 1995. http://hdl.handle.net/1853/16609.

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Huggahalli, Madhusudhan. "Steam regeneration of activated carbon beds : mechanisms and models /." Digital version accessible at:, 1998. http://wwwlib.umi.com/cr/utexas/main.

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Bhattacharya, Supriyo. "Molecular Models for Templated Mesoporous materials: Mimetic Simulation and Gas Adsorption." NCSU, 2006. http://www.lib.ncsu.edu/theses/available/etd-01062006-163437/.

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The complex structures of the Templated Mesoporous Materials (TMMs) are difficult to capture using experiments. On the other hand, detailed structural information is required in order to study the confinement effects and predict material properties. We therefore present a methodology to prepare realistic molecular models of the TMMs using molecular simulations. Mimetic simulations are used to simulate the synthesis of the TMMs resulting in mesoscale models of the materials. Using this technique, we have developed models for SBA-15 and the Mesostructured Cellular Foams (MCF). The mimetic simulations also allow us to study the phase diagrams of the surfactants involved in the synthesis. We have investigated the ternary phase diagrams (surfactant-oil-water and surfactant-silica-water) of model triblock surfactants and have highlighted the effects of oil on the ordered structures. The simulation results for the effect of oil are in partial agreement with the experiments. Next, we devise a technique to convert the mesoscale TMM models into atomistic ones. The method has been demonstrated by preparing atomistic models for SBA-15. The physical properties of the models (pore size distribution, surface area, TEM and AFM images) are compared to the experimental ones. The porosities and the surface areas of the models are in quantitative agreement with those of the experimental SBA-15, whereas the pore size distribution and TEM results agree qualitatively with the experiments. We also present new methods for characterizing model structures including a fast technique for computing pore size distributions. The results from our new technique show speed increases of several orders of magnitude compared to the existing method. Finally we simulate the adsorption of Argon inside the model SBA-15 using Grand canonical Monte Carlo simulations. The adsorption isotherm from the model is in semi-quantitative agreement with that of an experimental SBA-15. The adsorption behavior of several different pore models are investigated, which provides new light on the roles of surface roughness and micropores in determining adsorption properties. We conclude by saying that the pore models developed in this work may be used in studying phase transitions, adsorption, diffusion and reactions inside nanopores, and in preparing new mesoporous material models such as the CMK carbons.

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Bell, Jon Grahame. "Adsorption characteristics of models for dioxins on modified nanoporous activated carbons." Thesis, University of Newcastle Upon Tyne, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.516433.

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Liu, Xiu. "Fundamental Study of Gas Adsorption in Porous Materials using More Realistic Models." Thesis, Curtin University, 2020. http://hdl.handle.net/20.500.11937/81777.

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This thesis presented a fundamental study on the gas adsorption in carbonaceous materials with more realistic models, including wedge pore and connected deformable pore. Monte Carlo simulation was used to evaluate the adsorbate potentials and investigate the mechanisms of various adsorption phenomena. A special effort was spent on developing a new mercury potential model to improve the understanding of mercury interaction with carbonaceous materials, which has important practical application in industry.

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Dye, Colin. "Phosphate adsorption by ferric oxide gel, the effect of organic anions and the usefulness of some models for interpreting the adsorption data." Thesis, University of Reading, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.304850.

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Todd, Richard Shannon. "A theoretical and experimental study of a rapid pressure swing adsorption system for air separation." Monash University, Dept. of Chemical Engineering, 2003. http://arrow.monash.edu.au/hdl/1959.1/5533.

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Books on the topic "Models for adsorption"

1

D, Nicholson, ed. Molecular simulation of adsorption phenomena. Taylor & Francis, 2005.

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A, Wheeler A., and National Institute of Standards and Technology (U.S.), eds. On the Gibbs adsorption equation and diffuse interface models. U.S. Dept. of Commerce, Technology Administration, National Institute of Standards and Technology, 2001.

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3

Harvey, K. B. Surface-complexation models for sorption onto heterogeneous surfaces. Whiteshell Laboratories, 1997.

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1953-, Hayes Kim F., U.S. Nuclear Regulatory Commission. Division of Low-Level Waste Management and Decommissioning., and Stanford University. Dept. of Civil Engineering., eds. Application of surface complexation models for radionuclide adsorption: Sensitivity analysis of model input parameters. Division of Low-Level Waste Management and Decommissioning, Office of Nuclear Material Safety and Safeguards, U.S. Nuclear Regulatory Commission, 1990.

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1953-, Hayes Kim F., U.S. Nuclear Regulatory Commission. Division of Low-Level Waste Management and Decommissioning., and Stanford University. Dept. of Civil Engineering., eds. Application of surface complexation models for radionuclide adsorption: Sensitivity analysis of model input parameters. Division of Low-Level Waste Management and Decommissioning, Office of Nuclear Material Safety and Safeguards, U.S. Nuclear Regulatory Commission, 1990.

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Müller, Wolfgang. Work functions for models of scandate surfaces. National Aeronautics and Space Administration, 1997.

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Müller, Wolfgang. Work functions for models of scandate surfaces. National Aeronautics and Space Administration, 1997.

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8

Yiacoumi, Sotira. Kinetics of metal ion adsorption from aqueous solutions: Models, algorithms, and applications. Kluwer Academic Publishers, 1995.

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9

Roger, Fujii, Deverel S. J, Geological Survey (U.S.), and San Joaquin Valley Drainage Program., eds. Evaluation of selenium mobility in soil using sorption experiments and a numerical model, western San Joaquin Valley, California. Dept. of the Interior, U.S. Geological Survey, 1990.

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Roger, Fujii, Deverel S. J, Geological Survey (U.S.), and San Joaquin Valley Drainage Program, eds. Evaluation of selenium mobility in soil using sorption experiments and a numerical model, western San Joaquin Valley, California. Dept. of the Interior, U.S. Geological Survey, 1990.

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Book chapters on the topic "Models for adsorption"

1

Kusaka, Isamu. "Simple Models of Adsorption." In Statistical Mechanics for Engineers. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-13809-1_5.

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Goldberg, Sabine. "Adsorption Models Incorporated into Chemical Equilibrium Models." In SSSA Special Publications. Soil Science Society of America and American Society of Agronomy, 2015. http://dx.doi.org/10.2136/sssaspecpub42.c5.

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Kanagalakshmi, M., S. Gopika Devi, P. Ananthi, and Anitha Pius. "Adsorption Isotherms and Kinetic Models." In Carbon Nanostructures. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-48719-4_8.

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Costa, Carlos, and Alírio Rodrigues. "Numerical Methods for the Solution of Adsorption Models." In Adsorption: Science and Technology. Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-2263-1_14.

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Lima, Éder Cláudio, Matthew Ayorinde Adebayo, and Fernando Machado Machado. "Kinetic and Equilibrium Models of Adsorption." In Carbon Nanostructures. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-18875-1_3.

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Vuong, T., and P. A. Monson. "Heats of Adsorption from Molecular Models of Adsorption in Heterogeneous Solids." In The Kluwer International Series in Engineering and Computer Science. Springer US, 1996. http://dx.doi.org/10.1007/978-1-4613-1375-5_126.

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Bajracharya, K., D. A. Barry, S. Vigneswaran, and A. Das Gupta. "Heavy Metal Adsorption in Soil: Comparison of Bisolute Adsorption Models and Laboratory Experiments." In Water-Quality Hydrology. Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-011-0393-0_2.

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Zhan, S. B., John E. Northrup, and Marvin L. Cohen. "Models for Si (111) Surface upon Ge Adsorption." In The Structure of Surfaces. Springer Berlin Heidelberg, 1985. http://dx.doi.org/10.1007/978-3-642-82493-7_52.

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Balsamo, Marco, and Fabio Montagnaro. "Fractal-Like Kinetic Models for Fluid–Solid Adsorption." In Environmental Chemistry for a Sustainable World. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-92111-2_4.

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Goldberg, Sabine. "Equations and Models Describing Adsorption Processes in Soils." In SSSA Book Series. Soil Science Society of America, 2018. http://dx.doi.org/10.2136/sssabookser8.c10.

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Conference papers on the topic "Models for adsorption"

1

Santana, Vinicius, Andr�s Riedemann, Pierre J. Walker, and Idelfonso Nogueira. "Langmuir.jl: An Efficient and composable Julia Package for Adsorption Thermodynamics." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.144752.

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Recent advancements in material design have made adsorption a more energy-efficient alternative to traditional thermally driven separation processes. Accurate modelling of adsorption thermodynamics is crucial for designing and operating equilibrium-limited adsorption systems. High-quality open-source packages like PyIAST, PyGAPsare available for processing adsorption data in Python. They provide a robust set of features for processing and analysing isotherms. However, they have no support for automatic differentiation and are not targeted for performance. Langmuir.jl addresses these limitations by leveraging Julia's composable and differentiable programming ecosystem. Langmuir.jl includes tools for processing adsorption thermodynamics data�loading data, fitting isotherms with most often used models, predictive multicomponent adsorption through Ideal Adsorption Solution Theory (IAST) � and, importantly, enabling accurate derivative calculations through Julia's automatic differentiation libraries, without requiring extensive code adjustments. Furthermore, Langmuir.jl achieves two orders of magnitude faster IAST calculations compared to its Python counterpart, PyIAST.

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Soto-Ca��n, Andr�s F., Rodinson R. Arrieta-Per�z, Camilo Rengifo, Martha Cobo, and Manuel Figueredo. "Numerical Modelling of Carbon Dioxide Adsorption in Dual Function Materials: An CFD approach." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.110312.

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Integrated Carbon Capture and Conversion (ICCC) technologies offer an efficient alternative to conventional Carbon Capture, Utilization, and Storage (CCUS) methods by simultaneously capturing and converting CO2 into value-added chemicals. Dual-function materials (DFMs) are particularly promising due to their capability to integrate adsorption and catalysis in a single step, thereby reducing both energy consumption and associated costs. This study models the dynamic behavior of CO2 adsorption within a laboratory-scale packed-bed reactor employing DFMs. The mathematical model incorporates momentum, mass, and heat transfer equations, implemented using COMSOL Multiphysics v5.6, and evaluates various axial dispersion models (ADMs) and mass transfer coefficients (MTCs). The results indicate that the Rastegar-Gu ADM, combined with an MTC of 8.3 � 10-2 s-1, provides the most accurate representation of breakthrough and saturation times, as well as the total quantity adsorbed. Furthermore, relative errors associated with this model are consistently lower than those observed in alternative models. These findings offer valuable insights for the scaling-up of ICCC technologies, underscoring the significance of precise Computational Fluid Dynamics (CFD) simulations in advancing sustainable CO2 capture and conversion solutions.

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Liao, Yangyanbing, Andrew Wright, and Jie Li. "Enhanced Computational Approach for Simulation and Optimisation of Vacuum (Pressure) Swing Adsorption." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.147467.

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Vacuum (pressure) swing adsorption (V(P)SA) has received considerable attention in the past decades. Existing studies typically estimate vacuum pump energy consumption using an approximate constant energy efficiency or an empirical energy efficiency correlation, leading to inaccurate representation of realistic vacuum pump performance. In this paper an enhanced computational approach is proposed for simulation and optimisation of V(P)SA through simultaneous integration of realistic vacuum pump data and adsorption bed fluidisation limits. The computational results show that the developed prediction models accurately represent the actual performance curves of the vacuum pump. Incorporation of the vacuum pump prediction models and fluidisation constraints in V(P)SA optimisation leads to significantly different optimal solutions compared to when these factors are not considered.

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Hassani, Sh, K. P. Roberts, S. A. Shirazi, E. F. Rybicki, J. R. Shadley, and C. Joia. "Characterization and Prediction of Chemical Inhibition Performance for Erosion-Corrosion Conditions in Sweet Oil and Gas Production." In CORROSION 2012. NACE International, 2012. https://doi.org/10.5006/c2012-01122.

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Abstract Erosion-corrosion deterioration of carbon steel in CO2-saturated systems with sand is a problem in the oil and gas industry because the combined effects of erosion and corrosion can reduce the protection provided by iron-carbonate scale formation and/or inhibitors. The result can be pitting and severe erosion-corrosion. The effects of sand erosion on inhibitor performance have been examined in a flow loop using an impinging jet test cell and different techniques such as long-term Weight Loss (WL), Linear Polarization Resistance (LPR), Potentiodynamic Polarization (PDYN), 3D profilometer, and Electrochemical Impedance Spectroscopy (EIS). Inhibition mechanisms and the relation between inhibitor concentration and corrosion penetration rate are described by the Flory-Huggins, Frumkin, Temkin, and Langmuir adsorption isotherms. Flow loop tests indicated that sand particle erosion can decrease the efficiency of an imidazoline-based inhibitor by removing the inhibitor protective layer from the surface and also, to a lesser extent, by the adsorption of inhibitor on sand. Thus, an increased concentration of inhibitor is needed during sand production to achieve the same effectiveness. It was shown that an inhibitor adsorption isotherm can be integrated into a mechanistic model for prediction of CO2 corrosion to predict CO2 corrosion rates as a function of inhibitor concentration. Also, the inhibitor adsorption isotherm has been modified as a function of erosivity to predict the effect of erosivity on corrosion inhibition. One novel approach is discussed for predicting the inhibited erosion-corrosion rate based on the modified inhibitor adsorption isotherms combined with mechanistic models for predicting CO2 corrosion rates, and sand particle erosion rates.

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Ma, Siyang, and Jie Li. "A data-driven hybrid multi-objective optimization framework for pressure swing adsorption systems." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.123607.

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Pressure swing adsorption (PSA) is an energy-efficient technology for gas separation, while the multi-objective optimization of PSA is a challenging task. To tackle this, we propose a hybrid optimization framework, which integrates three steps. In the first step, we establish surrogate models for the constraints using Gaussian processes (GPs) and employ multi-objective Bayesian optimization to search for feasible points that satisfy the constraints. In the second step, we establish surrogate models for the objective function and constraints using GPs and utilize constrained multi-objective Bayesian optimization to search for an approximate Pareto front. In the third step, we perform a local search based on the approximate Pareto front. By employing the trust region filter method, we construct quadratic models for each constraint and objective function and refine the Pareto front to achieve local optimality. This framework demonstrates the efficiency of Bayesian optimization and the local optimality of the trust region method. A comparison with the popular evolutionary algorithm, Nondominated Sorting Genetic Algorithm II (NSGA-II), showed that this framework had a higher hypervolume of the Pareto front while halving the runtime and reducing the number of simulations by a factor of 20.

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Abou-Shakra, Ryan, Joshua Owen, Richard C. Woollam, Richard Barker, and William H. Durnie. "Surfactant Corrosion Inhibitor Adsorption and Desorption Kinetics in Aqueous CO2-Containing Environments." In CONFERENCE 2024. AMPP, 2024. https://doi.org/10.5006/c2024-20915.

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Abstract Corrosion inhibitors are commonly employed to internally protect carbon steel pipelines in aqueous carbon dioxide (CO2)-saturated environments, such as those encountered in oil and gas production and geothermal operation. However, unexpected events can occur that lead to periods where corrosion inhibitor addition ceases completely, or the quantity of inhibitor added falls short of the typical concentration required for the desired level of corrosion mitigation. In these instances of interruption, there is a limited understanding of the inhibitor surface residence time, or ‘persistency’, and the associated effects on the corrosion rate of carbon steel. This study examines the influence of the substrate surface condition and inhibitor concentration on the persistency of benzyldimethyltetradecylammonium chloride (BAC-C14) corrosion inhibitor in a CO2-saturated 1 wt.% NaCl brine at 30°C. An electrochemical rotating cylinder electrode (operating at 1000 rpm) coupled with a dilution process was used to simulate persistency. Experimental results using carbon steel at 0.75x and 1x of the surfactant critical micelle concentration (CMC) showed that inhibitor efficiency and persistency improved markedly at the higher concentration. Supplementary experiments using pure iron illustrated an even stronger interaction between inhibitor and substrate, resulting in BAC-C14 failing to desorb after three days of exposure to uninhibited brine. A first-order kinetic model was assessed in its ability to predict the desorption response after dilution, based on fitting to the inhibitor adsorption response. Whilst a strong agreement was obtained between the theoretical desorption profile and experimental desorption data at 0.75xCMC on carbon steel, the model failed to predict the responses at CMC, as well as those on the pure iron substrate, necessitating consideration of other models.

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Yuan, M. D., K. S. Sorbie, and A. C. Todd. "A Near-Well Simulator for Modelling Scale Inhibitor Squeeze Treatments." In CORROSION 1992. NACE International, 1992. https://doi.org/10.5006/c1992-92024.

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Abstract A two-dimensional, two-phase and multi-aqueous component simulator has been developed for numerical modelling of oilfield downhole scale inhibitor squeeze treatments. This model simulates detailed pressure, fluid saturation and temperature distributions in the near producing wellbore formation and calculates vertical cross-layer flow of water, whose effects on inhibitor squeeze processes are then taken into consideration. This paper describes the model development and its improvements on other previous models, presents simulated inhibitor returns and examines the effects of water crossflow, inhibitor adsorption behaviour and formation temperature change on the lifetime of an inhibitor squeeze treatment. As a new development, inhibitor precipitation squeeze treatments have been simulated and some initial results are presented in the paper. The development of this generalised near-well model provides a completely novel modelling ability in the general area of designing all types of inhibitor squeeze process - including both adsorption/desorption and precipitation processes.

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Dominguez Olivo, J. M., B. Brown, and S. Nesic. "Modeling of Corrosion Mechanisms in the Presence of Quaternary Ammonium Chloride and Imidazoline Corrosion Inhibitors." In CORROSION 2016. NACE International, 2016. https://doi.org/10.5006/c2016-07406.

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Abstract The mitigation of corrosion in carbon steel pipelines due to the addition of corrosion inhibitors has traditionally been described by using adsorption isotherms. Consequently, current models of corrosion mitigation by inhibitors are based on the use of adsorption isotherms to predict surface coverage, inhibitor efficiency and ultimately the corrosion rate as a function of inhibitor concentration. However, a coverage does not properly describe the underlying electrochemical mechanisms, nor can it predict the resulting change in corrosion potential. The goal of this research is to analyze and explain how the underlying electrochemical reactions are affected by the presence of adsorbed corrosion inhibitor and the shift in corrosion potential that occurs. Two CO2 corrosion inhibitors are studied here: tail oil fatty acid / diehylenetriamine imidazoline and quaternary alkyl benzyl dimethyl ammonium chloride. A mechanistic model was developed based on electrochemical kinetics and by using a mitigation factor, θ, which accounts for the overall retardation in the anodic and cathodic reactions. It was found that the retardation of the electrochemical reactions affected by these inhibitor can be modeled by using a single parameter: surface coverage factor.

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Kan, A. T., X. Cao, L. Yan, J. E. Oddo, and M. B. Tomson. "The Transport of Chemical Scale Inhibitors in Reservoirs and Its Importance to the Squeeze Procedure." In CORROSION 1992. NACE International, 1992. https://doi.org/10.5006/c1992-92033.

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Abstract Phosphonate inhibitors are used for scale and corrosion control in gas and oil production. The fate of scale inhibitor in the oil bearing formation following an inhibitor squeeze has been carefully studied in both laboratory apparatus and actual field squeezes. The effects of acidity, sandstone composition, and brine composition on retention and release of phosphonate from Berea sandstone were evaluated using adsorption/precipitation models. The adsorption of phosphonate on sandstones typically occurred in clay minerals in the range of less than 0.2 mg/g sorption density. More phosphonate is retained in an acid squeeze where a large quantity of Ca and Fe ions are dissolved by the acid.

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Ramachandran, S., V. Jovancicevic, and Y. S. Ahn. "Using Reaction Engineering to Compare Corrosion Inhibitor Performance in Laboratory and Field Experiments." In CORROSION 2001. NACE International, 2001. https://doi.org/10.5006/c2001-01027.

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Abstract In this paper, chemical reaction engineering models that incorporate mass transfer and kinetics are used to analyze corrosion inhibitor performance in different apparatus in the laboratory and field. The different models will be compared with the view of developing a set of transferable parameters that are apparatus independent. Equations that govern both adsorption of inhibitor to the surface with the build up of a porous corrosion product layer are developed.

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Reports on the topic "Models for adsorption"

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Hayes, K., G. Redden, W. Ela, and J. Leckie. Application of surface complexation models for radionuclide adsorption. Office of Scientific and Technical Information (OSTI), 1990. http://dx.doi.org/10.2172/6914983.

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McFadden, G. B., and A. A. Wheeler. On the Gibbs adsorption equation and diffuse interface models. National Institute of Standards and Technology, 2001. http://dx.doi.org/10.6028/nist.ir.6732.

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Ruangpornvisuti, Vithaya. Surfaces properties of Zirconia and its adsorption of gases : Research report. Chulalongkorn University, 2015. https://doi.org/10.58837/chula.res.2015.36.

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The adsorption of CO and NH₃ gases on the cubic ZrO2 (110) surface was investigated by two–dimensionally periodic slab model DFT method. The relative adsorption energies of these gases on the cubic ZrO₂ (110) surface is in order: NH₃ > CO. The adsorption energies of NH3 on the cubic ZrO₂ (110) surface are –27.62 and –25.51 kcal/mol, obtained using the PBE0 and B3LYP methods, respectively. The CO adsorption on the cubic ZrO2 (110) surface –11.39 and –9.81 kcal/mol, obtained using the PBE0 with rigid and flexible models, respectively. The geometry optimizations of zirconia nanoparticle (ZrO₂–NP), represented by the high symmetric (ZrO₂)12 cluster and its adsorption configurations with diatomic (H₂, N₂, O₂, CO and NO), triatomic (CO₂, N₂O, NO₂ H₂O, SO₂ and H₂S) and polyatomic (C₂H₂, C₂H4, CH4 and NH3) gases were carried out using density functional theory method. Adsorption energies of the relevant gases on the ZrO2NP were obtained by the B3LYP and M06–2X methods. The geometry optimizations of ZrO₂–NP doped by single metal (M) atoms such as Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn were obtained using the DFT/B3LYP method. Energy gaps of all the relevant compounds obtained B3LYP calculations are reported. The adsorption structures of hydrogen gas adsorbed on the M–ZrO₂–NP and their adsorption energies were obtained using the B3LYP/GEN computation. The Cu–doped ZrO₂–NP has probably been suggested to be a material for use in detecting hydrogen gas.

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Phisalaphong, Muenduen. Development and characterization of activated carbon derived from bacterial cellulose. Chulalongkorn University, 2017. https://doi.org/10.58837/chula.res.2017.66.

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Bacterial cellulose (BC) was investigated as a novel material for preparing activated carbons. BC was dried by heating and it was carbonized with a chemical activation process using phosphoric acid (H₃PO₄) as an activating agent at different temperatures (400, 500 and 600 °C). The properties of the activated carbons were characterized such as chemical property, structure, pore size, thermal property by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), N₂ -physisorption (BET), scanning electron microscopy (SEM) , thermal gravimetric (TGA). The obtained BC activated carbons at carbonization temperature of 500 °C (BC-AC500) showed maximum BET surface area (1,734 m2/g) with mesoporous structure (2.33 nm) and large pore volume (1.01 cm3/g). The adsorption capacity was evaluated by using as adsorbent for the adsorption of methylene blue (MB). The equilibrium adsorption data were analyzed by the Langmuir, Freundlich, and Redlich-Peterson isotherm models. The results showed that the Redlich-Peterson model was found to be most fitted to the equilibrium data with correlation coefficient (R²) value of 1.000. The maximum adsorption capacity (qm) was 505.8 mg/g. The experimental results indicated that the BC activated carbon has the potential to be used as an effective adsorbent. Besides, BC and BC activated carbon has been further developed as catalyst supports. A novel catalyst of Al/BC was developed by soaking purified BC hydrogel in aluminum nitrate aqueous solution, dehydration and calcination. The Al/BC catalyst has many promising properties as catalyst in ethanol dehydration, such as good metal dispersion, high chemical and thermal stabilities. The high yield of diethyl ether at ~ 42 % can be produced from ethanol at 200 °C with the selectivity of almost 100% by using Al/BC as catalyst in ethanol dehydration. In addition, BC activated carbon is continuously developed and applied as acid catalyst in the ethanol dehydration reaction at the temperature from 200-400 °C.

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Phisalaphong, Muenduen. Development and characterization of activated carbon derived from bacterial cellulose (Year 2). Faculty of Engineering, Chulalongkorn University, 2018. https://doi.org/10.58837/chula.res.2018.82.

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Bacterial cellulose (BC) was investigated as a novel material for preparing activated carbons. BC was dried by heating and it was carbonized with a chemical activation process using phosphoric acid (H₃PO₄) as an activating agent at different temperatures (400, 500 and 600 °C). The properties of the activated carbons were characterized such as chemical property, structure, pore size, thermal property by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), N₂ -physisorption (BET), scanning electron microscopy (SEM) , thermal gravimetric (TGA). The obtained BC activated carbons at carbonization temperature of 500 °C (BC-AC500) showed maximum BET surface area (1,734 m²/g) with mesoporous structure (2.33 nm) and large pore volume (1.01 cm³/g). The adsorption capacity was evaluated by using as adsorbent for the adsorption of methylene blue (MB). The equilibrium adsorption data were analyzed by the Langmuir, Freundlich, and Redlich-Peterson isotherm models. The results showed that the Redlich-Peterson model was found to be most fitted to the equilibrium data with correlation coefficient (R2) value of 1.000. The maximum adsorption capacity (qm) was 505.8 mg/g. The experimental results indicated that the BC activated carbon has the potential to be used as an effective adsorbent. A novel catalyst of Al/BC was developed by soaking purified BC hydrogel in aluminum nitrate aqueous solution, dehydration and calcination. The high yield of diethyl ether at ~ 42 % can be produced from ethanol at 200 °C with the selectivity of almost 100% by using Al/BC as catalyst in ethanol dehydration. On the other hand, BC activated carbon, BC-AC500 is modified with various loading of H₃PO₄ and applied as acid catalyst in the ethanol dehydration reaction at the temperature from 200-400 °C. An increase in the H₃PO₄ loading from 5% to 40% increased the number of weak acid sites on the catalyst surface, which consequently enhanced ethanol conversion. At a reaction temperature of 400 °C, the modified BC-AC500 with 30-40% H₃PO₄ loading (P/BC-AC) gave ethanol conversion at 100%, with ethylene selectivity of 100%, whereas high selectivity for DEE at 66%-68%, at ethanol conversion of 49%-51% was obtained at 200 °C. Stability tests with a time-on-stream of 12 h, at reaction temperatures of 200 and 400 °C showed that the P/BC-AC catalyst had high thermal stability and stable catalytic activity. Therefore, P/BC-AC was found to be very effective as an inexpensive and environmentally friendly catalyst for ethylene production from ethanol dehydration.

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Koretsky, Carla. Development of Surface Complexation Models of Cr(VI) Adsorption on Soils, Sediments and Model Mixtures of Kaolinite, Montmorillonite, γ-Alumina, Hydrous Manganese and Ferric Oxides and Goethite. Office of Scientific and Technical Information (OSTI), 2013. http://dx.doi.org/10.2172/1108224.

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Veronica J. Rutledge. Adsorption Model for Off-Gas Separation. Office of Scientific and Technical Information (OSTI), 2011. http://dx.doi.org/10.2172/1017866.

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Lyon, Kevin L., Amy K. Welty, Jack Law, Austin Ladshaw, Sotira Yiacoumi, and Costas Tsouris. Off-Gas Adsorption Model Capabilities and Recommendations. Office of Scientific and Technical Information (OSTI), 2016. http://dx.doi.org/10.2172/1260462.

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Veronica Rutledge, Lawrence Tavlarides, Ronghong Lin, and Austin Ladshaw. Tritium Specific Adsorption Simulation Utilizing the OSPREY Model. Office of Scientific and Technical Information (OSTI), 2013. http://dx.doi.org/10.2172/1111505.

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Luft, Charles, Timothy Schutt, and Manoj Shukla. Properties and mechanisms for PFAS adsorption to aqueous clay and humic soil components. Engineer Research and Development Center (U.S.), 2024. http://dx.doi.org/10.21079/11681/48490.

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The proliferation of poly- and perfluorinated alkyl substances (PFASs) has resulted in global concerns over contamination and bioaccumulation. PFAS compounds tend to remain in the environment indefinitely, and research is needed to elucidate the ultimate fate of these molecules. We have investigated the model humic substance and model clay surfaces as a potential environmental sink for the adsorption and retention of three representative PFAS molecules with varying chain length and head groups. Utilizing molecular dynamics simulation, we quantify the ability of pyrophyllite and the humic substance to favorably adsorb these PFAS molecules from aqueous solution. We have observed that the hydrophobic nature of the pyrophyllite surface makes the material well suited for the sorption of medium- and long-tail PFAS moieties. Similarly, we find a preference for the formation of a monolayer on the surface for long-chain PFAS molecules at high concentration. Furthermore, we discussed trends in the adsorption mechanisms for the fate and transport of these compounds, as well as potential approaches for their environmental remediation.

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