Experimental determination and modeling of the phase behavior for the direct synthesis of dimethyl carbonate from methanol and carbon dioxide

Tsivintzelis, Ioannis; Musko, Nikolai E.; Baiker, Alfons; Grunwaldt, Jan‐Dierk; Kontogeorgis, Georgios M.

doi:10.1016/j.supflu.2013.09.020

Cited by 6 publications

(3 citation statements)

References 35 publications

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“…The phase behavior can be determined experimentally by visual inspection or by modeling. [172] In view of the significant opportunities for process optimization the use of supercritical CO 2 can offer, it is astonishing that relatively little work has been expended so far to optimize the use of supercritical CO 2 in DMC synthesis. The same holds for the beneficial use of supercritical CO 2 in combination with ionic liquids, [173] which may provide further opportunities for optimizing the direct synthesis of DMC.…”

Section: Beneficial Use Of Supercritical Comentioning

confidence: 99%

Green Synthesis of Dimethyl Carbonate from CO₂ and Methanol: New Strategies and Industrial Perspective

Raza¹,

Ikram

Guo

et al. 2022

Advanced Sustainable Systems

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Dimethyl carbonate (DMC) is a commonly used and environmentally sustainable chemical compound and intermediate in a variety of industrial applications. To date, several large‐scale industrial DMC synthesis routes have been developed, including methanol phosgenation, transesterification, and oxidative carbonylation of methanol. However, these manufacturing routes have several disadvantages, such as the use of hypertoxic phosgene as raw material, costly processing, and explosion risks. The most encouraging and ecofriendly path is the green production of DMC from CO2 and methanol. Various catalytic materials have been examined concerning their suitability for DMC synthesis. The issues of low yield and difficulty in tests have not been resolved fundamentally, which is caused by the inherent problems of the synthetic pathway and limitations imposed by thermodynamics. The search for more efficient production routes has driven the activation of CO2 via electro‐assisted synthesis as well as membrane reactors, which can isolate products in real‐time to maximize DMC yield. The green synthesis of dimethyl carbonate catalyzed by different catalysts including Zr/Ce/Cu‐based nanocomposites, organometallic compounds, heteropoly acid, ionic liquid, metal‐organic frameworks, etc, is discussed in detail. Further, the structure–activity relationships and insights into molecular activation and catalytic mechanisms, as well as the identification of active sites on catalysts are addressed.

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Section: Beneficial Use Of Supercritical Comentioning

confidence: 99%

Green Synthesis of Dimethyl Carbonate from CO₂ and Methanol: New Strategies and Industrial Perspective

Raza¹,

Ikram

Guo

et al. 2022

Advanced Sustainable Systems

Self Cite

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“…Numerous ternary or multicomponent mixtures were investigated. Table 7 provides an overview of multicomponent mixtures considered in this work and our previous studies [7,8,30,61] but also in other literature studies with CPA calculations [18][19][20][21][22][23][24][25].…”

Section: Overview Of Multicomponent Systems Modeled With the Cpa Eosmentioning

confidence: 99%

Modeling Binary and Multicomponent Systems Containing Supercritical CO2 with Polyethylene Glycols and Compounds Relevant to the Biodiesel Production

2022

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The CPA equation of state is applied to model binary, ternary, and multicomponent mixtures that contain CO2 with polyethylene glycols or compounds relevant to biodiesel production, such as glycerol and various triglycerides. Effort has been made to evaluate the model performance on correlating both the liquid and the vapor phase compositions, which is a demanding task, revealing the model’s and parameters’ limitations, due to the rather low concentrations of heavy compounds in the vapor phase. Initially the model’s binary parameters, which in all cases were temperature independent, were estimated using experimental data for binary systems. Those parameters were used to predict the phase behavior of supercritical CO2 containing ternary and multicomponent mixtures. Since no parameter was adjusted to ternary or multicomponent systems’ data, the reported CPA results for such mixtures are considered as pure predictions. This is the final part of a series of studies [Tsivintzelis et al. Fluid Phase Equilibria 430 (2016) 75–92 and 504 (2020) 112337] that complete the parameterization of the CPA equation of state for systems relevant to the biodiesel production, which allows the application of the model to multicomponent mixtures of the relevant processes.

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“…For both cases, the predictive ability of the model will be then evaluated by comparing CPA predictions for the VLE of various multicomponent systems containing these compounds. In all cases, pure fluid parameters were adopted from Tsivintzelis et al [17,18].…”

Section: Case Study I: the Role Of Excess Enthalpy Data In The Paramementioning

confidence: 99%

Recent advances with association models for practical applications

2018

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Association models like CPA and other SAFT variants have found widespread use, especially over the recent 30 or so years, and this is not limited any more to universities and researchers. Industry is beginning slowly to adopt such models for some applications and a few of the association models are now provided by commercial simulators. Association models account explicitly for hydrogen bonding (and other complex) phenomena and for this reason they are potentially more useful and more successful than traditional models like cubic equations of state and activity coefficient models. Still, for practical applications all models are judged by their results and these depend on availability of experimental data, the number and type of adjustable parameters and the performance of the models for phase equilibria and occasionally also for other properties. We will consider four case studies in this work which will illustrate some of the capabilities and limitations of these association models in different applications. We will offer a "model developer's" point of view showing in several cases all stages of model development in order to illustrate what worked, what didn't and how it was corrected (when possible). The "physics" and "application" aspects of the models will be in all cases discussed. All results will be shown with the CPA equation of state, although we expect that the overall conclusions will be the same for a wide range of association models.

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Experimental determination and modeling of the phase behavior for the direct synthesis of dimethyl carbonate from methanol and carbon dioxide

Cited by 6 publications

References 35 publications

Green Synthesis of Dimethyl Carbonate from CO₂ and Methanol: New Strategies and Industrial Perspective

Green Synthesis of Dimethyl Carbonate from CO₂ and Methanol: New Strategies and Industrial Perspective

Modeling Binary and Multicomponent Systems Containing Supercritical CO2 with Polyethylene Glycols and Compounds Relevant to the Biodiesel Production

Recent advances with association models for practical applications

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Experimental determination and modeling of the phase behavior for the direct synthesis of dimethyl carbonate from methanol and carbon dioxide

Cited by 6 publications

References 35 publications

Green Synthesis of Dimethyl Carbonate from CO2 and Methanol: New Strategies and Industrial Perspective

Green Synthesis of Dimethyl Carbonate from CO2 and Methanol: New Strategies and Industrial Perspective

Modeling Binary and Multicomponent Systems Containing Supercritical CO2 with Polyethylene Glycols and Compounds Relevant to the Biodiesel Production

Recent advances with association models for practical applications

Contact Info

Product

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Green Synthesis of Dimethyl Carbonate from CO₂ and Methanol: New Strategies and Industrial Perspective

Green Synthesis of Dimethyl Carbonate from CO₂ and Methanol: New Strategies and Industrial Perspective