Experimental and theoretical study of bifunctionalized PEO–PPO–PEO triblock copolymers with applications as dehydrating agents for heavy crude oil

Flores-Sandoval, César A.; Castro, Laura V.; Flores, Edgar; Álvarez, F.; García-Murillo, A.; López, Alfonso; Hernández-Cortéz, J.G.; Vázquez, F.

doi:10.1016/j.arabjc.2014.01.021

Cited by 12 publications

(4 citation statements)

References 42 publications

(43 reference statements)

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“…Each acrylic homopolymer structure was built in HyperChem 8.0 software, in accordance with a procedure previously described . In every case, homopolymers were geometrically optimized in this software employing the RM1 method and the Polak–Ribiere algorithm with a gradient of 0.01 kcal Å –1 mol –1 , RMS = 1 × 10 –8 , and 32 767 iteration limits.…”

Section: Experimental and Computational Proceduresmentioning

confidence: 99%

“…Theoretical Calculation of V and log P. Each acrylic homopolymer structure was built in HyperChem 8.0 software, in accordance with a procedure previously described. 32 In every case, homopolymers were geometrically optimized in this software employing the RM1 method and the Polak−Ribiere algorithm with a gradient of 0.01 kcal Å −1 mol −1 , RMS = 1 × 10 −8 , and 32 767 iteration limits. Once all structures were fully optimized, physicochemical parameters such as molecular volume (V) and partition coefficient (log P) were calculated from QSAR application, implemented in HyperChem software.…”

Section: ■ Introductionmentioning

confidence: 99%

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Effect of the Chemical Structure of Alkyl Acrylates on Their Defoaming Activity in Crude Oil: Experimental and Theoretical Studies

et al. 2021

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The study and development of non-silicon-based defoamers for crude oils have been slightly investigated worldwide, despite urgent requirements of the petroleum industry. The suppression of crude oils has usually been resolved using commercial silicone defoamers (polysiloxanes), but these compounds cause serious problems such as catalyst poisoning in petroleum refining processes. In this study, an acrylic homopolymer series with different molecular structures was synthesized by emulsion polymerization, to determine the influence of the chemical repetitive unit on the defoaming capability. The following acrylic homopolymers were considered: poly(methyl acrylate) (PMA), poly(ethyl acrylate) (PEA), poly(hexyl acrylate) (PHA), poly(2-ethylhexyl acrylate) (PEHA), and poly(dodecyl acrylate) (PDA). These polyacrylates were evaluated as foam suppressors in heavy crude oil, by means of a static method based on the sudden pressure drop of the system, which has the advantage of mimicking the gas/crude oil conditions in a biphasic separation tank. PHA, PEHA, and PDA showed greater antifoaming activity than that of silicones to suppress crude oil foam but only at an appropriate weight-average molecular weight (M̅w). The strong influence of the length of pendant groups in the repetitive unit, which constitutes polyacrylates, could be evidenced by this way. The defoaming activity of the series of acrylic homopolymers was correlated with two series of physicochemical parameters obtained by theoretical calculations using HyperChem software and by molecular dynamics simulations. A “pitching off” mechanism of bubble collapse could be clearly established by this last simulation method. These novel antifoaming agents, based on a variety of polyacrylates, are innocuous during crude oil refining, and their fabrication cost is economically competitive, so they can be applied in industrial separation tanks to eliminate petroleum foams.

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Section: Experimental and Computational Proceduresmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Effect of the Chemical Structure of Alkyl Acrylates on Their Defoaming Activity in Crude Oil: Experimental and Theoretical Studies

et al. 2021

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“…Almost all organic materials can be oxidized into CO 2 and H 2 O by hydroxyl radicals and peroxide ions . Thus, the copolymer template of P123 with HOMO (−0.3197 eV) and LUMO (0.0821 eV) levels that occur within the bandgap of WO 3 can be degraded by WO 3 as a photocatalyst.…”

Section: Introductionmentioning

confidence: 99%

Nanoporous WO₃ Gasochromic Films for Gas Sensing

Xue

Zhang

Jiang

et al. 2021

ACS Appl. Nano Mater.

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Nanoporous tungsten oxide (WO3) films have been widely applied in gasochromic and electrochromic windows due to their high hydrogen diffusion ability. However, a high annealing temperature is required to remove the organic template, which may also collapse the structure of the functional materials. As a photocatalyst, the electron holes in the valence band of WO3 generated after UV irradiation exhibit a high oxidation activity and can degrade organic materials. Here, nanoporous WO3 films with pore sizes ranging from 10 to 16 nm were prepared through sol–gel methods with poly(ethylene glycol)-block-poly(propylene glycol)-block-poly(ethylene glycol) (P123) as an organic template and WO3 as a photocatalytic assistant after UV radiation treatment in a low-temperature environment. After UV degradation treatment, P123 was suitably removed, and the orthorhombic structure of the WO3 film was notably preserved. WO3 could promote the ultraviolet (UV) degradation process of templates. The prepared WO3 nanoporous film exhibited a good thermal stability, fast coloring/bleaching and an excellent cycling performance after annealing at 200 °C. Thermal insulation experiments verified that gasochromic windows with nanoporous films achieve a high energy-saving potential.

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“…17 While bottle test is widely used in labs to evaluate the performance of different demulsifiers, quantitative structure− activity relationship (QSAR) analysis has become a powerful theoretical tool for description and prediction of the properties of complex molecules. However, its application in the oil industry has been limited to corrosion inhibitors, 18,19 additives, 20,21 and interfacial phenomena on emulsion stability, 22 and up to now, only few studies have reported the QSAR analysis of block bipolymers functionalized with secondary 23 and tertiary amines 24 for the dewatering of heavy crude oils.…”

Section: Introductionmentioning

confidence: 99%

Dehydrating Heavy Crude Oils with New Amphoteric Block Bipolymers

et al. 2020

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A series of new amphoteric block bipolymers were prepared by the functionalization of PEO−PPO−PEO block bipolymers with a terminal tertiary amine and subsequently, with acrylic acid derivatives by means of Michael reaction. In addition to the chemical process mentioned earlier, the amphoteric block bipolymers were characterized by 1D and 2D nuclear magnetic resonance, size exclusion chromatography, and thermo-gravimetric analysis. Afterward, the dehydrating capacity of the new demulsifiers was evaluated in three heavy crude oils and one light crude oil. Finally, a quantitative structure−activity relationship analysis was deployed using quantum parameters of the amphoteric bipolymers and physicochemical parameters of the crude oils. For the training set and the external validation, a set of 24 water removal efficiency (WRE) values were considered. In the scope of the training set, six equations, V1−V6, fulfilled the restriction of Q 2 value > 0.60. Regarding the external validation, the r m 2 criterion >0.50 was considered to be the main restriction to validate the eqs V1−V6. In this case, the eq V1 showed the highest r m 2 value of 0.72, which was therefore singled out as the best to calculate the WRE value for the amphoteric block bipolymers. Conclusively, the theoretical and experimental results demonstrated that a single amphoteric block bipolymer, with an adequate functional group, can evidently act as the demulsifier agent for great variety of crude oils in a more efficient manner than a conventional combination of several commercial polyethers.

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Experimental and theoretical study of bifunctionalized PEO–PPO–PEO triblock copolymers with applications as dehydrating agents for heavy crude oil

Cited by 12 publications

References 42 publications

Effect of the Chemical Structure of Alkyl Acrylates on Their Defoaming Activity in Crude Oil: Experimental and Theoretical Studies

Effect of the Chemical Structure of Alkyl Acrylates on Their Defoaming Activity in Crude Oil: Experimental and Theoretical Studies

Nanoporous WO₃ Gasochromic Films for Gas Sensing

Dehydrating Heavy Crude Oils with New Amphoteric Block Bipolymers

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Experimental and theoretical study of bifunctionalized PEO–PPO–PEO triblock copolymers with applications as dehydrating agents for heavy crude oil

Cited by 12 publications

References 42 publications

Effect of the Chemical Structure of Alkyl Acrylates on Their Defoaming Activity in Crude Oil: Experimental and Theoretical Studies

Effect of the Chemical Structure of Alkyl Acrylates on Their Defoaming Activity in Crude Oil: Experimental and Theoretical Studies

Nanoporous WO3 Gasochromic Films for Gas Sensing

Dehydrating Heavy Crude Oils with New Amphoteric Block Bipolymers

Contact Info

Product

Resources

About

Nanoporous WO₃ Gasochromic Films for Gas Sensing