ACS Engineering Au最新文献

{"title":"","authors":"Govind Venaram Tak,  and , Himanshu Goyal*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsengineeringau.4c00058","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144346873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Yesica Raquel Quijada-Noriega*, Jesus Leobardo Valenzuela-Garcia*, Maria Mercedes Salazar-Campoy*, Guillermo Tiburcio-Munive, Victor Manuel Vazquez-Vazquez and Jose Refugio Parga-Torres, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsengineeringau.4c00038","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144416034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Theresa Kunz, Thomas Cholewa and Robert Güttel*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsengineeringau.4c00056","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144416037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/egv005i002_1924556","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144416038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Williams Kweku Darkwah*, Alfred Bekoe Appiagyei, Samuel Nartey Kofie, Samuel Twum Akrofi, Daniel Adjah Anang, Godfred Kwesi Teye and Joshua Buer Puplampu*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsengineeringau.4c00017","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144416052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Jiansong Qin, Na Liu, Umer Abid, Sarah M. Coleman, Yongdan Wang, Qiang Fu, Seongkyu Yoon, Hal S. Alper* and Dongming Xie*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsengineeringau.4c00053","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144416055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Raju Chowdhury, Geoffrey Evans, Tom Honeyands, Brian J Monaghan, David Scimone and Subhasish Mitra*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsengineeringau.4c00039","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144416046","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tandem Cu/ZnO/ZrO2-SAPO-34 System for Dimethyl Ether Synthesis from CO2 and H2: Catalyst Optimization, Techno-Economic, and Carbon-Footprint Analyses","authors":"Jasan Robey Mangalindan,&nbsp;Fatima Mahnaz,&nbsp;Jenna Vito,&nbsp;Navaporn Suphavilai and Manish Shetty*,&nbsp;","doi":"10.1021/acsengineeringau.5c0000810.1021/acsengineeringau.5c00008","DOIUrl":"https://doi.org/10.1021/acsengineeringau.5c00008https://doi.org/10.1021/acsengineeringau.5c00008","url":null,"abstract":"<p >To alleviate detrimental effects associated with anthropogenic emissions, the use of CO₂ and H₂ as feedstocks for their conversion to dimethyl ether (DME) with tandem catalysts is an attractive and sustainable route. First, we investigated the catalytic activity of bifunctional admixtures of Cu-ZnO-ZrO₂ (CZZ) and a silicoaluminophosphate, SAPO-34, for CO₂ hydrogenation to DME and optimized their reactivity with an emphasis on identifying optimum synthesis conditions for CZZ including Cu:Zn:Zr molar ratio and aging and calcination temperatures. The highest methanol (MeOH) productivity (10.8 mol kg_cat^–1 h^–1) was observed for CZZ-611 aged at 40 °C and calcined at 500 °C. When coupled with SAPO-34, CZZ/SAPO-34 reached 20% CO₂ conversion and 56% DME selectivity at optimized conditions (260 °C, 500 psig, and 2000 mL g_CZZ^–1 h^–1) and was stable for 50 h time-on-stream, with a slight reduction in activity. Next, we performed kinetic modeling to translate lab-scale findings to industrial packed-bed reactors followed by a techno-economic analysis (TEA) with cradle-to-gate environmental footprint evaluation to evaluate its industrial applicability. A TEA of a 20,000 tpy DME plant revealed raw material costs as the main operating cost drivers (H₂ cost comprises 47% of total cost). Considering green H₂ ($4/kg H₂) and captured CO₂ as feed, the minimum DME selling price (MDSP) was $3.21/kg, ∼2.7× higher than the market price ($1.2/kg). MDSP drops to $1.99/kg with gray H₂ ($1/kg H₂) and fluctuates ±$0.14 with changes in CAPEX (±30%) and other economic factors. The plant’s carbon footprint was mainly affected by the H₂ source. Green and gray H₂ resulted in emissions of 0.21 and 4.4 kg CO₂ eq/kg DME, respectively. Importantly, a negative carbon footprint can be achieved by using green H₂ and CO₂ captured directly from air. Overall, our work shows tandem catalysis as a promising approach toward sustainable DME production and identifies the pathway toward making it cost-competitive with fossil fuels.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 3","pages":"267–283 267–283"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.5c00008","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305845","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive Compilation on Esterification Reactions and Predicting Reaction Kinetics and Equilibrium Using PC-SAFT","authors":"Iman Bahrabadi Jovein,&nbsp;Sindi Baco,&nbsp;Gabriele Sadowski,&nbsp;Ferruccio Doghieri,&nbsp;Marco Giacinti Baschetti,&nbsp;Gangqiang Yu,&nbsp;Sébastien Leveneur,&nbsp;Julien Legros and Christoph Held*,&nbsp;","doi":"10.1021/acsengineeringau.5c0000210.1021/acsengineeringau.5c00002","DOIUrl":"https://doi.org/10.1021/acsengineeringau.5c00002https://doi.org/10.1021/acsengineeringau.5c00002","url":null,"abstract":"<p >Knowledge of the equilibrium and kinetics of reactions is critical for optimizing industrial chemical processes. In this study, the equilibrium and kinetics of esterification reactions were systematically investigated for a series of carboxylic acids (acetic acid, propionic acid, formic acid, and levulinic acid) and alcohols (methanol, ethanol, <i>n</i>-propanol, and <i>n</i>-butanol), giving a total set of 16 esterification reactions at different temperatures. First, formation properties of reactants and products were utilized to calculate the reaction equilibrium constants <i>K</i>_eq of these reactions. These were compared with <i>K</i>_eq values obtained by one equilibrium experiment coupled to PC-SAFT predictions. The comparison yielded outstanding agreement between PC-SAFT-assisted <i>K</i>_eq values and the formation-property-derived <i>K</i>_eq values. The <i>K</i>_eq values were then used in activity-based kinetic expressions, and the predicted reaction kinetics were validated against experimental data to demonstrate the model’s accuracy. The deviations between PC-SAFT and experimental data were AAD% (<i>K</i>_eq) = 1.66% for the reaction equilibrium and AAD% (<i>r</i>) = 13.8% for the kinetic curves. The Arrhenius equation and van ’t Hoff equation were applied to depict the temperature dependence of reaction rate constants and of <i>K</i>_eq for each esterification reaction in a range of 303.15–423.15 K. Thus, activity-based thermodynamic standard properties are provided in this work, guiding the optimization of esterification reactions in a broad range of conditions.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 3","pages":"234–246 234–246"},"PeriodicalIF":4.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.5c00002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Particle-Resolved CFD Simulation of Diluted Catalytic Fixed Bed Reactors for Formaldehyde Production","authors":"Martin Kutscherauer*,&nbsp; and ,&nbsp;Gregor D. Wehinger*,&nbsp;","doi":"10.1021/acsengineeringau.5c0001210.1021/acsengineeringau.5c00012","DOIUrl":"https://doi.org/10.1021/acsengineeringau.5c00012https://doi.org/10.1021/acsengineeringau.5c00012","url":null,"abstract":"<p >In catalytic fixed bed reactors for highly exothermic reactions, the bed is often diluted with inert particles to prevent thermal runaway and to distribute the reaction more homogeneously along the reactor length. The partial oxidation of methanol to formaldehyde is an example with high industrial relevance, in which diluted fixed beds are applied. In this work, particle-resolved computational fluid dynamics (PRCFD) simulations are conducted for the hotspot region (0–0.5 m) of an industrial scale fixed bed for formaldehyde production to systematically investigate the impact of dilution on integral reactor performance and locally distributed quantities, such as the temperature and catalyst effectiveness factor. PRCFD is the most detailed modeling approach for the simulation of diluted fixed beds since the spatial resolution of the fixed bed geometry allows the inert particles to be considered directly without the implementation of averaged activity factors. Different catalyst distributions have a significant effect on integral conversion, hotspot formation, and catalyst overheating while increasing the inert thermal conductivity has only a minor impact on heat transport and hence reaction. The difference between the maximum catalyst temperature of two different catalyst arrangements can reach 34 K. Finally, the present study demonstrates that even highly diluted fixed beds with industrial particle and tube dimensions are not suited to perform intrinsic kinetic measurements for the partial oxidation of methanol because of catalyst overheating (Δ<i>T</i> = 23.12 K) and pore diffusion limitation (η_<i>i</i>,FA &lt; 0.5).</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"5 3","pages":"284–297 284–297"},"PeriodicalIF":4.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.5c00012","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}