Property Data Estimation for Hemiformals, Methylene Glycols and Polyoxymethylene Dimethyl Ethers and Process Optimization in Formaldehyde Synthesis
Polyoxymethylene dimethyl ethers (OME<sub>n</sub>) are frequently discussed as alternative diesel fuels, with various synthesis routes considered. OME<sub>3–5</sub> syntheses demand significant amounts of thermal energy due to the complex separation processes that they entail...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-07-01
|
| Series: | Energies |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1073/13/13/3401 |
| _version_ | 1797563500145410048 |
|---|---|
| author | Steffen Schemme Sven Meschede Maximilian Köller Remzi Can Samsun Ralf Peters Detlef Stolten |
| author_facet | Steffen Schemme Sven Meschede Maximilian Köller Remzi Can Samsun Ralf Peters Detlef Stolten |
| author_sort | Steffen Schemme |
| collection | DOAJ |
| description | Polyoxymethylene dimethyl ethers (OME<sub>n</sub>) are frequently discussed as alternative diesel fuels, with various synthesis routes considered. OME<sub>3–5</sub> syntheses demand significant amounts of thermal energy due to the complex separation processes that they entail. Therefore, innovative process designs are needed. An important tool for the development of new processes is process simulation software. To ensure sound process simulations, reliable physico-chemical models and component property data are necessary. Herein we present the implementation of a state-of-the-art thermodynamic model to describe the component systems of formaldehyde-water and formaldehyde-methanol using Microsoft<sup>®</sup> Excel (2010, Microsoft Corp, Redmond, WA, USA) and Aspen Plus<sup>®</sup>, (V8.8, Aspen Tech, Bedford, MA, USA) determine the deviation between the calculated results and experimental literature data, and minimize the deviation by means of parameter fitting. To improve the accuracy of the estimation of the missing property data of hemiformals and methylene glycols formed from formaldehyde using group contribution methods, the normal boiling points were estimated based on molecular analogies. The boiling points of OME<sub>6-10</sub> are determined through parameter regression in accordance with the vapor pressure equation. As an application example, an optimization of the product separation of the state-of-the-art formaldehyde synthesis is presented that helps decrease the losses of methanol and formaldehyde in flue gas and wastewater. |
| first_indexed | 2024-03-10T18:43:33Z |
| format | Article |
| id | doaj.art-61516860065f4518a15f392befabd7f7 |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-03-10T18:43:33Z |
| publishDate | 2020-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-61516860065f4518a15f392befabd7f72023-11-20T05:38:48ZengMDPI AGEnergies1996-10732020-07-011313340110.3390/en13133401Property Data Estimation for Hemiformals, Methylene Glycols and Polyoxymethylene Dimethyl Ethers and Process Optimization in Formaldehyde SynthesisSteffen Schemme0Sven Meschede1Maximilian Köller2Remzi Can Samsun3Ralf Peters4Detlef Stolten5Mitsubishi Hitachi Power Systems Europe GmbH, 47059 Duisburg, GermanyElectrochemical Process Engineering (IEK-14), Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyElectrochemical Process Engineering (IEK-14), Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyElectrochemical Process Engineering (IEK-14), Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyElectrochemical Process Engineering (IEK-14), Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyTechno-Economic Systems Analysis (IEK-3), Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyPolyoxymethylene dimethyl ethers (OME<sub>n</sub>) are frequently discussed as alternative diesel fuels, with various synthesis routes considered. OME<sub>3–5</sub> syntheses demand significant amounts of thermal energy due to the complex separation processes that they entail. Therefore, innovative process designs are needed. An important tool for the development of new processes is process simulation software. To ensure sound process simulations, reliable physico-chemical models and component property data are necessary. Herein we present the implementation of a state-of-the-art thermodynamic model to describe the component systems of formaldehyde-water and formaldehyde-methanol using Microsoft<sup>®</sup> Excel (2010, Microsoft Corp, Redmond, WA, USA) and Aspen Plus<sup>®</sup>, (V8.8, Aspen Tech, Bedford, MA, USA) determine the deviation between the calculated results and experimental literature data, and minimize the deviation by means of parameter fitting. To improve the accuracy of the estimation of the missing property data of hemiformals and methylene glycols formed from formaldehyde using group contribution methods, the normal boiling points were estimated based on molecular analogies. The boiling points of OME<sub>6-10</sub> are determined through parameter regression in accordance with the vapor pressure equation. As an application example, an optimization of the product separation of the state-of-the-art formaldehyde synthesis is presented that helps decrease the losses of methanol and formaldehyde in flue gas and wastewater.https://www.mdpi.com/1996-1073/13/13/3401thermodynamic modelingprocess designAspen Pluspower-to-fuelsynthetic fuelsformalin |
| spellingShingle | Steffen Schemme Sven Meschede Maximilian Köller Remzi Can Samsun Ralf Peters Detlef Stolten Property Data Estimation for Hemiformals, Methylene Glycols and Polyoxymethylene Dimethyl Ethers and Process Optimization in Formaldehyde Synthesis Energies thermodynamic modeling process design Aspen Plus power-to-fuel synthetic fuels formalin |
| title | Property Data Estimation for Hemiformals, Methylene Glycols and Polyoxymethylene Dimethyl Ethers and Process Optimization in Formaldehyde Synthesis |
| title_full | Property Data Estimation for Hemiformals, Methylene Glycols and Polyoxymethylene Dimethyl Ethers and Process Optimization in Formaldehyde Synthesis |
| title_fullStr | Property Data Estimation for Hemiformals, Methylene Glycols and Polyoxymethylene Dimethyl Ethers and Process Optimization in Formaldehyde Synthesis |
| title_full_unstemmed | Property Data Estimation for Hemiformals, Methylene Glycols and Polyoxymethylene Dimethyl Ethers and Process Optimization in Formaldehyde Synthesis |
| title_short | Property Data Estimation for Hemiformals, Methylene Glycols and Polyoxymethylene Dimethyl Ethers and Process Optimization in Formaldehyde Synthesis |
| title_sort | property data estimation for hemiformals methylene glycols and polyoxymethylene dimethyl ethers and process optimization in formaldehyde synthesis |
| topic | thermodynamic modeling process design Aspen Plus power-to-fuel synthetic fuels formalin |
| url | https://www.mdpi.com/1996-1073/13/13/3401 |
| work_keys_str_mv | AT steffenschemme propertydataestimationforhemiformalsmethyleneglycolsandpolyoxymethylenedimethylethersandprocessoptimizationinformaldehydesynthesis AT svenmeschede propertydataestimationforhemiformalsmethyleneglycolsandpolyoxymethylenedimethylethersandprocessoptimizationinformaldehydesynthesis AT maximiliankoller propertydataestimationforhemiformalsmethyleneglycolsandpolyoxymethylenedimethylethersandprocessoptimizationinformaldehydesynthesis AT remzicansamsun propertydataestimationforhemiformalsmethyleneglycolsandpolyoxymethylenedimethylethersandprocessoptimizationinformaldehydesynthesis AT ralfpeters propertydataestimationforhemiformalsmethyleneglycolsandpolyoxymethylenedimethylethersandprocessoptimizationinformaldehydesynthesis AT detlefstolten propertydataestimationforhemiformalsmethyleneglycolsandpolyoxymethylenedimethylethersandprocessoptimizationinformaldehydesynthesis |