Optimal design of adsorbents for NORM removal from produced water in natural gas fracking. Part 2: CAMD for adsorption of radium and barium

Benavides, Pahola Thathiana; Gebreslassie, Berhane H.; Diwekar, Urmila M.

doi:10.1016/j.ces.2015.06.019

Cited by 19 publications

(7 citation statements)

References 40 publications

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“…CAMD methods have been applied extensively in various areas such as extraction solvents [ 103 , 104 , 105 , 106 , 107 , 108 ], polymer designs [ 109 , 110 ], degreasing solvents [ 111 ], blanket wash solvents [ 112 , 113 ], absorption solvents [ 114 , 115 , 116 , 117 , 118 ], refrigerant design [ 119 , 120 ], distillation solvents [ 102 , 106 , 121 , 122 ], reaction solvents [ 123 , 124 ], catalysts [ 124 ], value-added products [ 125 ], crystallization solvents [ 126 ], and foaming agents [ 127 ]. CAMD has been used effectively to design novel clay-based adsorbents to adsorb radioactive elements from flowback/produced water [ 128 ] and remove arsenic from water [ 129 ]. Mukherjee et al [ 110 ] used CAMD to design a novel polymer resin for metal ion removal from water.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review

et al. 2022

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Atomic layer deposition (ALD) is a vapor-phase deposition technique that has attracted increasing attention from both experimentalists and theoreticians in the last few decades. ALD is well-known to produce conformal, uniform, and pinhole-free thin films across the surface of substrates. Due to these advantages, ALD has found many engineering and biomedical applications. However, drawbacks of ALD should be considered. For example, the reaction mechanisms cannot be thoroughly understood through experiments. Moreover, ALD conditions such as materials, pulse and purge durations, and temperature should be optimized for every experiment. It is practically impossible to perform many experiments to find materials and deposition conditions that achieve a thin film with desired applications. Additionally, only existing materials can be tested experimentally, which are often expensive and hazardous, and their use should be minimized. To overcome ALD limitations, theoretical methods are beneficial and essential complements to experimental data. Recently, theoretical approaches have been reported to model, predict, and optimize different ALD aspects, such as materials, mechanisms, and deposition characteristics. Those methods can be validated using a different theoretical approach or a few knowledge-based experiments. This review focuses on recent computational advances in thermal ALD and discusses how theoretical methods can make experiments more efficient.

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Section: Theoretical Methodsmentioning

confidence: 99%

Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review

et al. 2022

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“…Countless possible combinations of functional groups were considered to find the optimal clay-based adsorbent with the highest adsorption capacity. At the end, 10 candidates of adsorbents were selected with the highest adsorption capacity out of the possible 21 8 combinations. Table 6 lists the 10 best candidates found by the EACO algorithm.…”

Section: ■ Optimization Problemmentioning

confidence: 99%

“…Since the components that make up the clay adsorbent are abundant, the cost of the newly designed adsorbent should be a fraction of the cost for the current arsenic filters. Clay-based adsorbents have been developed using computer-aided molecular design (CAMD) that are based on the adsorbate solid solution (ASS) theory. , In this work, a similar CAMD approach is used to generate new adsorption candidates with enhanced adsorption capabilities of arsenic. ASS theory has also been successfully used to design polymeric resin for the adsorption of copper from drinking water .…”

Section: Introductionmentioning

confidence: 99%

Application of Adsorbate Solid Solution Theory To Design Novel Adsorbents for Arsenic Removal Using CAMD

Doshi

Mukherjee

Diwekar

2018

ACS Sustainable Chem. Eng.

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Arsenic is a carcinogenic contaminant that pollutes the groundwater, a consequence of poor arsenic disposal. Various techniques are used to remove arsenic, such as oxidation, coagulation–flocculation, membrane filtration, ion exchange, and adsorption, among which adsorption is the most efficient method. Current arsenic separating agents on the market have a limited adsorption capacity. The overall objective of this work is to develop a computational tool for the design of novel adsorbents for arsenic remediation using clay materials including beidellite, zeolite, and sepiolite that are cheap and readily available. In the first part of this research, we use the group contribution method (GCM) to predict thermodynamic properties and calculate the UNIFAC interaction parameters between arsenic and other functional groups that are selected from clay materials. In the second part of this research, we utilize a computer-aided molecular design (CAMD) framework that develops new adsorbent candidates with enhanced adsorption capacities based on the group interaction parameters generated in the first part. The efficient ant colony optimization (EACO) algorithm maximizes the adsorption capacity with certain structural possibilities, thermodynamic property correlations, and process conditions. It was found that the newly designed adsorbents have an order of magnitude higher removal capacity than the adsorbents’ reported in the literature.

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“…A modified UNIFAC method is used for calculation of activity coefficient. In the second part of this paper (Benavides et al, 2015), we use CAMD framework to generate new adsorbent having the desirable properties. As a result, the GCM along with CAMD based optimization methods identify existing and new potential groups of adsorbents for the NORM removal.…”

Section: Introductionmentioning

confidence: 99%

Optimal design of adsorbents for NORM removal from produced water in natural gas fracking. Part 1: Group contribution method for adsorption

Benavides

Diwekar

2015

Chemical Engineering Science

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We applied group contribution methods (GCM) to predict specific properties of adsorbent required. We estimated the thermodynamic properties such as the activity coefficients of adsorbents based on the proposed GCM. We compare the experimental adsorption capacity and the estimated adsorption capacities from the GCM. a b s t r a c t Natural gas has become an essential energy resource in the U.S. due to the increasing demand of energy, the high oil prices, and the need of foreign oil independency. The improvement in the drilling technology has allowed the rapid expansion in gas production, especially for unconventional gas such as shale gas. Shale gas is natural gas trapped within fine-grained sedimentary rocks called shale formations. Hydraulic fracturing is used to extract natural gas from these formations. Although natural gas is cleaner-energy source than coal or oil, there is a lot of controversy due to the environmental impact related to the water consumption and treatment. Hydraulic fracturing generates significant volumes of wastewater that contain dissolved chemicals, high content of salts, and significant levels of natural occurring radioactive material (NORM). Hence, one of the biggest challenges of this industry is to develop techniques for the prevention, remediation, and appropriate disposal of NORM. The overall objective of this work is to develop and implement a novel computational tool for high-throughput screening and selection of new adsorbents for NORM removal. In the first part of this paper series, we study the adsorption theory for NORM removal and applied group contribution methods (GCMs) to predict specific properties of adsorbents based on their thermodynamics. Then, in the second part of this paper we develop a computer-aided molecular design (CAMD) framework that generates potential adsorbent candidates according to the properties developed by the GCMs.

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Optimal design of adsorbents for NORM removal from produced water in natural gas fracking. Part 2: CAMD for adsorption of radium and barium

Cited by 19 publications

References 40 publications

Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review

Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review

Application of Adsorbate Solid Solution Theory To Design Novel Adsorbents for Arsenic Removal Using CAMD

Optimal design of adsorbents for NORM removal from produced water in natural gas fracking. Part 1: Group contribution method for adsorption

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