Insights into the morphology and gas separation characteristics of methylene diisocyanate (MDI)-functionalized nanoTiO2 polyurethane: quantum mechanics and molecular simulations studies

Salahshoori, Iman; Jorabchi, Majid Namayandeh; Asghari, Morteza; Ghasemi, Somayeh; Wohlrab, Sebastian

doi:10.1016/j.jmrt.2023.01.068

Cited by 33 publications

(7 citation statements)

References 109 publications

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“…Carbon dioxide (CO 2 ) plays a substantial role in generating greenhouse gases, contributing to global warming. [1][2][3] To address the urgent issue of global warming, scholars have focused on understanding and reducing CO 2 emissions. [4][5][6] Up until now, a multitude of methodologies, including detention, operation, and trap, have been devised to decrease CO 2 emissions.…”

Section: Introductionmentioning

confidence: 99%

Novel hybrid QSPR-GPR approach for modeling of carbon dioxide capture using deep eutectic solvents

Salahshoori,

Baghban,

Yazdanbakhsh

2023

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Novel hybrid QSPR-GPR approach for modeling of carbon dioxide capture using deep eutectic solvents

Salahshoori,

Baghban,

Yazdanbakhsh

2023

RSC Adv.

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“…Combined surfactant-free sprayassisted and the colloidal deposition methods of the metal nanoparticle on the MOF and MOF + were used to prepare Pt NPs, including an average size of 2.6 ± 0.3 nm and the deposited-on Co-MOF-74@(Pt@Fe 2 O 3 ), respectively. 36,37 By using the MOF + technique, Fe 2 O 3 deposited on the MOF surface containing of phenol ligand to form Co-MOF-74@(Pt@Fe 2 O 3 ). The catalyst activity exhibited 63% conversion with 100% selectivity for cinnamaldehyde reduction to cinnamyl alcohol by hydrogenation within 1 h. Zhan et al fabricated the Cu 2 O@HKUST-1@Au hybrid material by application of the galvanic replacement between Cu 2 O and HAuCl 4 .…”

Section: Colloidal Depositionmentioning

confidence: 99%

MOFs as Versatile Catalysts: Synthesis Strategies and Applications in Value-Added Compound Production

et al. 2023

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Catalysts played a crucial role in advancing modern human civilization, from ancient times to the industrial revolution. Due to high cost and limited availability of traditional catalysts, there is a need to develop cost-effective, high-activity, and nonprecious metal-based electrocatalysts. Metal−organic frameworks (MOFs) have emerged as an ideal candidate for heterogeneous catalysis due to their physicochemical properties, hybrid inorganic/organic structures, uncoordinated metal sites, and accessible organic sections. MOFs are high nanoporous crystalline materials that can be used as catalysts to facilitate polymerization reactions. Their chemical and structural diversity make them effective for various reactions compared to traditional catalysts. MOFs have been applied in gas storage and separation, ion-exchange, drug delivery, luminescence, sensing, nanofilters, water purification, and catalysis. The review focuses on MOF-enabled heterogeneous catalysis for value-added compound production, including alcohol oxidation, olefin oligomerization, and polymerization reactions. MOFs offer tunable porosity, high spatial density, and single-crystal XRD control over catalyst properties. In this review, MOFs were focused on reactions of CO 2 fixation, CO 2 reduction, and photoelectrochemical water splitting. Overall, MOFs have great potential as versatile catalysts for diverse applications in the future.

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“…With the development of micro-scale numerical simulation technology, molecular simulation can visualize the morphological changes and chemical reactions of materials at the molecular level [ 10 ]. Molecular dynamics (MD) simulations are able to improve the understanding of these phenomena by combining theoretical approaches and computer technology, and enhance the investigation of the principles of material property improvement [ 11 , 12 , 13 , 14 ].…”

Section: Introductionmentioning

confidence: 99%

Study of the Cold Curing Characteristics of Isocyanate-Modified Asphalt

Zhou,

Peng,

Yang

et al. 2024

Materials

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Isocyanate esters are widely recognized for their superior curing capabilities. Leveraging this attribute, the current research formulated a modified cold-mixed asphalt blend using 4,4′-methylene diphenyl diisocyanate (MDI). Tests and analyses of the MDI-modified asphalt with varying inclusion percentages of MDI revealed that a mixture containing 15% rock asphalt and 15% MDI-modified asphalt exhibited a more balanced, comprehensive performance. We also conducted an examination of the role and properties of MDI in asphalt modification using molecular dynamics simulations. The cold-curing properties of MDI-modified asphalt as compared to petroleum asphalt were evaluated based on its density, free volume analysis, cohesive energy density, and glass transition temperature. Implementing the LB-13 gradation—a cold-mixed asphalt gradation with a nominal particle size of 13.2 mm recommended by Chinese specifications—we prepared MDI-modified cold-mixed asphalt and carried out analyses of its mechanical characteristics, high-temperature performance, and water damage resistance. The results demonstrated that MDI-modified asphalt showcases excellent ductility, flexibility, and aging resistance, surpassing the performance of petroleum asphalt. The stability, high-temperature rutting, and water damage resistance of the MDI-modified cold-mixed asphalt exceeded the requirements for hot-mixed asphalt. This research provides theoretical and experimental support for isocyanate ester applications in asphalt engineering, presenting significant value for practical engineering applications.

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Insights into the morphology and gas separation characteristics of methylene diisocyanate (MDI)-functionalized nanoTiO2 polyurethane: quantum mechanics and molecular simulations studies

Cited by 33 publications

References 109 publications

Novel hybrid QSPR-GPR approach for modeling of carbon dioxide capture using deep eutectic solvents

Novel hybrid QSPR-GPR approach for modeling of carbon dioxide capture using deep eutectic solvents

MOFs as Versatile Catalysts: Synthesis Strategies and Applications in Value-Added Compound Production

Study of the Cold Curing Characteristics of Isocyanate-Modified Asphalt

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