Chemical Engineering Science最新文献_第10页

Effect of interphase mass transfer on droplet coalescence in agitated liquid–liquid dispersions 搅拌液-液分散体中相间传质对液滴聚结的影响

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-22 DOI: 10.1016/j.ces.2025.122656

Yubin Cai , Han Zhou , Zhongshu Yang , Shan Jing , Wenjie Lan , Shaowei Li

引用次数: 0

Regulable preparation of PDA-integrated silk fibroin/polyvinyl alcohol composite hydrogels with interpenetrating network for NIR-triggered drug release 具有互穿网络的pda集成丝素/聚乙烯醇复合水凝胶的可调节制备，用于nir触发的药物释放

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-22 DOI: 10.1016/j.ces.2025.122662

Chenyuan Guo , Chunqing Niu , Yushan Li , Jinhua He , Jian Shi , Yiyu Wang , Kai Zhao

{"title":"Regulable preparation of PDA-integrated silk fibroin/polyvinyl alcohol composite hydrogels with interpenetrating network for NIR-triggered drug release","authors":"Chenyuan Guo , Chunqing Niu , Yushan Li , Jinhua He , Jian Shi , Yiyu Wang , Kai Zhao","doi":"10.1016/j.ces.2025.122662","DOIUrl":"10.1016/j.ces.2025.122662","url":null,"abstract":"<div><div>The modulation of structural and mechanical properties through construction of interpenetrating (IPN) hydrogels offers significant potential for expanding their applications as drug carriers. In this study, a silk fibroin (SF)/Polyvinyl alcohol (PVA)/polydopamine particles (PDA) hydrogel with IPN structure for near-infrared (NIR)-responsive controlled release of drugs were prepared by combining enzyme crosslinking with freeze–thaw cycles treatment. Compared with SF/PVA hydrogels prepared solely by enzyme crosslinking, the IPN hydrogels exhibited enhanced stability, a more ordered pore structure, and improved mechanical property. The hydrogels withstood 90 % of compressive deformation without breaking, and the maximum tensile strain at break reached 140.07 %. Moreover, the mechanical properties of the hydrogels were tunable by adjusting the ratio and concentration of SF and PVA. The incorporation of PDA particles into the IPN SF/PVA hydrogel endowed the material with excellent NIR responsiveness. Upon 808 nm NIR irradiation for 10 min, the temperature increased by 19.8°C, with stable photothermal conversion performance maintained over three irradiation cycles. In addition, SF/PVA/PDA hydrogels exhibited good biocompatibility and NIR-responsive drug release capability. These findings highlight the potential of this SF/PVA/PDA hydrogel as a promising material for drug-controlled release applications.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122662"},"PeriodicalIF":4.3,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Targeted in-vivo fluorescence imaging of pancreatic ductal adenocarcinoma (PDAC) in balb/c mice model using erlotinib conjugated holmium doped gold nanoclusters 厄洛替尼偶联掺钬金纳米团簇对balb/c小鼠胰腺导管腺癌（PDAC）的活体荧光靶向成像

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-22 DOI: 10.1016/j.ces.2025.122663

Merin K. Abraham , Susan Varghese , Geneva Indongo , Greeshma Rajeevan , K.B. Arathy , Aishwarya Lekshman , Sony George

{"title":"Targeted in-vivo fluorescence imaging of pancreatic ductal adenocarcinoma (PDAC) in balb/c mice model using erlotinib conjugated holmium doped gold nanoclusters","authors":"Merin K. Abraham , Susan Varghese , Geneva Indongo , Greeshma Rajeevan , K.B. Arathy , Aishwarya Lekshman , Sony George","doi":"10.1016/j.ces.2025.122663","DOIUrl":"10.1016/j.ces.2025.122663","url":null,"abstract":"<div><div>Pancreatic ductal adenocarcinoma (PDAC) is the most lethal form of cancer marked by low survival rates due to early metastasis, low surgical resectability and resistance to therapies. Currently, studies reported that only 7 % of patients diagnosed with PDAC survive beyond five years. Hence, methodologies for early prognosis and diagnosis will be highly beneficial for initiating effective treatment and thereby reducing the mortality rate associated with PDAC. <em>In vivo</em> fluorescence imaging techniques using experimental mouse models that can target the tumour specific receptors have been pivotal in unrevealing the pathobiology associated with malignant cancers. In this work, we have designed erlotinib conjugated holmium doped gold nanoclusters (Er@Ho@AuNCs), for effective targeting of epidermal growth factor receptors (EGFR) overexpressing in pancreatic tumour cells in 7,12-dimethylbenz[a] anthracene (DMBA) induced balb/c mice model. The <em>in vitro</em> analysis in PANC-1 and L929 mouse fibroblast cell lines reveal the biocompatible and targeting ability of probe. Further, <em>in vivo</em> imaging is explored in balb/c mice model by implying fluorescence visualization of EGFR overexpressed tumour regions. Finally, the biochemical evaluation and histopathological validation highlights the suitability of probe (Er@Ho@AuNCs) in early diagnosis of PDAC and thereby facilitating probes theranostic applications in pancreatic cancer treatments.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122663"},"PeriodicalIF":4.3,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of But-2-yne-1,4-diol in a slurry bed reactor: Mechanisms, kinetics and process optimization 浆床反应器合成丁-2-炔-1,4-二醇：机理、动力学及工艺优化

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-21 DOI: 10.1016/j.ces.2025.122665

Hui-Long Wei , Xiao-Qi Liu , Zuo-Qian Jihou , Nai-Liang Wang , Zheng-Hong Luo

{"title":"Synthesis of But-2-yne-1,4-diol in a slurry bed reactor: Mechanisms, kinetics and process optimization","authors":"Hui-Long Wei , Xiao-Qi Liu , Zuo-Qian Jihou , Nai-Liang Wang , Zheng-Hong Luo","doi":"10.1016/j.ces.2025.122665","DOIUrl":"10.1016/j.ces.2025.122665","url":null,"abstract":"<div><div>In this study, but-2-yne-1,4-diol was synthesized via acetylenic-aldehyde coupling reaction in a custom-designed quasi-industrial stirred slurry bed reactor. Employing industrial-grade catalysts, we systematically examined the influences of pH ranging from 5 to 9 on reaction mechanisms and established temperature-modulated kinetic profiles within 328–358 K under semi-batch operations. We then identified the specific reaction network using time-resolved product analysis, and revealed the reaction activation energies of individual steps through kinetic modeling. The model validation results illustrated that the kinetic model was reliable, and subsequently used to study the effects of reaction time and temperature on the yield of but-2-yne-1,4-diol. Finally, based on model predictions, response surface methodology was employed to optimize the reaction conditions, and the optimized operational parameters were successfully validated by experiments. This integrated analysis framework connects mechanistic insights with reactor-scale engineering, providing practical guidance for pH-temperature coupled control and scale-up driven hydrodynamic design.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122665"},"PeriodicalIF":4.3,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Machine learning-based prediction of global warming and ozone depletion potentials of refrigerants 基于机器学习的全球变暖和制冷剂臭氧消耗潜力预测

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-21 DOI: 10.1016/j.ces.2025.122581

Ying Geng , Peilin Cao , Nan Feng, Qilin Zhu, Yuxin Qiu, Zhiwen Qi, Zhen Song

{"title":"Machine learning-based prediction of global warming and ozone depletion potentials of refrigerants","authors":"Ying Geng , Peilin Cao , Nan Feng, Qilin Zhu, Yuxin Qiu, Zhiwen Qi, Zhen Song","doi":"10.1016/j.ces.2025.122581","DOIUrl":"10.1016/j.ces.2025.122581","url":null,"abstract":"<div><div>Global warming potential (GWP) and ozone depletion potential (ODP) are pivotal environmental metrics of refrigerants, whereas accurate predictive methods for predicting GWP and ODP are still scarce. By collecting the state-of-the-art molecular GWP and ODP database, this study introduces QSPR models considering diverse machine learning algorithms to perform the demand-driven tasks of GWP regression, GWP classification, and ODP classification. Through a rigorous validation scheme, the best models are identified for each task, which achieve an R<sup>2</sup> of 0.8790, a classification accuracy of 0.6890, and a classification accuracy of 0.9971 on the test sets, respectively. Following that, SHAP analysis is performed for the optimal models to gain deeper insights into the contributions of individual features. Finally, a high-throughput screening with the final models is conducted to identify potential green refrigerants. This work provides a reliable tool for predicting the environmental properties of refrigerants and supporting the design of refrigerant systems.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122581"},"PeriodicalIF":4.3,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Catalytic baeyer-villiger oxidation over N-doped carbon with aliphatic aldehyde: Mechanism, kinetic modeling, life cycle assessment, and techno-economic analysis n掺杂碳与脂肪醛催化baeyer-villiger氧化：机理、动力学建模、生命周期评估和技术经济分析

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-21 DOI: 10.1016/j.ces.2025.122666

Jiangnan Huang , Chaoxu Chai , Hongjuan Wang , Hao-Fan Wang , Shuang Li , Hao Yu , Yonghai Cao

{"title":"Catalytic baeyer-villiger oxidation over N-doped carbon with aliphatic aldehyde: Mechanism, kinetic modeling, life cycle assessment, and techno-economic analysis","authors":"Jiangnan Huang , Chaoxu Chai , Hongjuan Wang , Hao-Fan Wang , Shuang Li , Hao Yu , Yonghai Cao","doi":"10.1016/j.ces.2025.122666","DOIUrl":"10.1016/j.ces.2025.122666","url":null,"abstract":"<div><div>ε-Caprolactone (ε-CL) is a key organic chemical intermediate and monomer for polycaprolactone (PCL). Developing a safe and cost-effective process for its efficient synthesis remains challenging. Here, a Baeyer-Villiger oxidation of cyclohexanone (Cy=O) using propionaldehyde (PRA) as a co-oxidant and N-doped carbon loaded carbon nanotubes (NDC@CNTs) as catalysts was conducted with a feature of the radical free reaction. The process achieves 40.14 % Cy=O conversion, 93.41 % ε-CL selectivity, and 0.36 aldehyde efficiency (AE). Good values of TON, STY and E-factor for the NDC@CNTs-catalyzed system showed the good scalability potential. The structure–activity relationship investigation showed that as the nitrogen content in NDC@CNTs increased, reaction activity rose and then declined. The ratio of pyridinic N to graphitic N (N<sub>Py</sub>/N<sub>G</sub>) was the key factor affecting activity. Mechanistic research revealed that NDC@CNTs boost overall reaction activity by accelerating PRA oxidation to peroxypropionic acid, which was crucial for the reaction. Kinetic studies determined the reaction orders and rate constants for Cy=O oxidation and PRA self-oxidation, establishing a predictable kinetic model through semi-batch reactions. LCA analysis reveals that this reaction system exerts a comparatively low pressure on global environmental reference systems. Moreover, the entire reaction process was meticulously designed and simulated using Aspen Plus software with a 98.77 % likelihood of positive unit profit (622.22 ∼ 2909.06 USD/t), highlighting the good economic value.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122666"},"PeriodicalIF":4.3,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Microscopic stabilization mechanism of droplet in the coupling of electric and rotating flow fields 电旋流场耦合下液滴的微观稳定机理

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-21 DOI: 10.1016/j.ces.2025.122657

Bin Li , Jun Yin , Xiaohui Dou , Zhiqian Sun , Kai Guo , Zhentao Wang , Zhenbo Wang , Junfeng Wang

{"title":"Microscopic stabilization mechanism of droplet in the coupling of electric and rotating flow fields","authors":"Bin Li , Jun Yin , Xiaohui Dou , Zhiqian Sun , Kai Guo , Zhentao Wang , Zhenbo Wang , Junfeng Wang","doi":"10.1016/j.ces.2025.122657","DOIUrl":"10.1016/j.ces.2025.122657","url":null,"abstract":"<div><div>Electrohydrodynamic manipulation of oil–water interfaces is a promising route for intensified separation and emulsion control, yet a molecular-level picture of how coupled electric and rotating flow fields (RF) dictate droplet stability is still lacking. In this paper, molecular dynamic (MD) simulations are performed to elucidate the droplet polarization, deformation, breakup and stability under direct current (DC) field, alternating current (AC) field, pulsed electric field (PEF) and rotating electric field (RE), respectively, acting simultaneously with a RF field. The results show that (i) the nature of the electric field dominates the breakup threshold: DC fields stretch droplets continuously and give the lowest critical electrocapillary number (<em>Ca</em><sub>E</sub>), whereas the periodic reversal of AC fields favor rapid retraction and afford the highest stability; overall stability follows the order of AC field > RE field > PEF field > DC field. (ii) Coupling electric and centrifugal forces significantly amplifies droplet deformation; an appropriate angular velocity, however, suppresses breakup and enlarges the droplet stability. (iii) Dipole moment build-up and hydrogen-bond depletion are identified as molecular signatures of impending instability: DC fields induce the fastest loss of hydrogen bonding, while AC and RE fields mitigate electrostatic overstretching and preserve interfacial structure. (iv) Optimizing electric-field frequency (5–6.7 GHz for PEF) and introducing Span-80 and SiO<sub>2</sub> synergistic effects enhance stability, efficiently suppressing breakup even under strong fields. These findings clarify how electric and hydrodynamic forces, together with interfacial additives, synergistically manipulate droplet stability, and provide theoretical guidance for the design of high-efficiency electro-centrifugal separators.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122657"},"PeriodicalIF":4.3,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145093606","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

On the energetics of oxygen separation from air 论氧与空气分离的能量学

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-21 DOI: 10.1016/j.ces.2025.122660

Mauro Luberti , Mauro Capocelli , Giulio Santori

{"title":"On the energetics of oxygen separation from air","authors":"Mauro Luberti , Mauro Capocelli , Giulio Santori","doi":"10.1016/j.ces.2025.122660","DOIUrl":"10.1016/j.ces.2025.122660","url":null,"abstract":"<div><div>For more than a century, various technologies and innovations have been proposed to reduce the large energy requirements associated with oxygen separation processes from air. However, the traditional approach to assess the process efficiency based on the minimum thermodynamic energy of separation may not be useful when it is desirable to obtain a high purity oxygen stream with a high oxygen recovery.</div><div>A better lower bound estimate can be found in the minimum separative energy derived from the value function and the theory of isotope separation. Such minimum separative energy is in fact around 1.3–2.5 times greater than the minimum thermodynamic energy considering a wide range of oxygen product purities (90–99.9%) and oxygen product recoveries (50–99%). By comparing performance indicators of recent works on cryogenic distillation and adsorption systems for oxygen separation from air, the associated real specific energies of separation are still greater but much closer to their respective minimum specific separative energies. It is also confirmed that at present cryogenic distillation processes are more optimally designed than adsorption systems.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122660"},"PeriodicalIF":4.3,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145093626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Construction of molecular model-driven hybrid model for atmospheric distillation separation of crude oil and dynamic prediction study of product composition distribution 常压蒸馏分离原油分子模型驱动混合模型的建立及产物成分分布动态预测研究

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-21 DOI: 10.1016/j.ces.2025.122654

Wei Liu, Xuepeng Cui, Haotian Ye, Hongguang Dong

{"title":"Construction of molecular model-driven hybrid model for atmospheric distillation separation of crude oil and dynamic prediction study of product composition distribution","authors":"Wei Liu, Xuepeng Cui, Haotian Ye, Hongguang Dong","doi":"10.1016/j.ces.2025.122654","DOIUrl":"10.1016/j.ces.2025.122654","url":null,"abstract":"<div><div>Distillation is crucial for crude oil separation but poses modeling challenges due to thermodynamic complexities and strong nonlinearities in multicomponent systems. This study proposes a dynamic hybrid modeling approach to predict the time-dependent molecular composition distribution of separated products in atmospheric crude oil distillation processes. A benchmark model system incorporating 152 real molecular species is developed. By integrating a dynamic first-principles model for the Pre-Flash column, first-principles models for the atmospheric column’s top and bottom sections, and a surrogate model for the main column, a dynamic hybrid simulation framework for atmospheric distillation is established. Validation under steady-state conditions demonstrates strong agreement between the hybrid model and Aspen Plus simulations, with absolute errors for all product components remaining below ± 5 %. The model achieves high predictive accuracy for molecular mole fractions and vapor–liquid equilibrium constants. Under dynamic operating conditions, the model demonstrates robust stability, with product component errors consistently maintained within ± 5 % upon re-establishing steady state. Over 90 % of molecular content predictions show absolute errors between −0.5 % and 1.0 %. Predicted vapor–liquid equilibrium constants align closely with reference values, as evidenced by data points distributed uniformly along the parity line. Experimental results confirm the hybrid model’s capability to capture dynamic characteristics of crude oil distillation, demonstrating both high accuracy in molecular-level product distribution predictions and practical engineering applicability.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122654"},"PeriodicalIF":4.3,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Predicting molecular properties using adjacency matrix powers and atomic number sequences 利用邻接矩阵幂和原子序数序列预测分子性质

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-21 DOI: 10.1016/j.ces.2025.122650

Muhammad Zia Afzal , Shahid Saeed Siddiqi , Abdul Rauf Nizami

{"title":"Predicting molecular properties using adjacency matrix powers and atomic number sequences","authors":"Muhammad Zia Afzal , Shahid Saeed Siddiqi , Abdul Rauf Nizami","doi":"10.1016/j.ces.2025.122650","DOIUrl":"10.1016/j.ces.2025.122650","url":null,"abstract":"<div><div>Accurate prediction of physicochemical properties such as boiling points is central to virtual screening, process design, and regulatory assessment in cheminformatics. Here, we introduce a permutation-invariant molecular descriptor derived from powers of a weighted adjacency matrix-where edge weights encode bond types (single=1, double=2, triple=3, aromatic=1.5)-and a sorted atomic number sequence padded to a fixed length. The descriptor captures walk-based topological information while maintaining a compact, fixed-size representation for molecules up to 134 atoms. We benchmark its performance against five established representations (MACCS keys, Morgan fingerprints, Mordred descriptors, Coulomb matrix, Weisfeiler-Lehman graph kernels) using Support Vector Regression, Random Forest, Extreme Gradient Boosting (XGBoost), and a Directed Message-Passing Neural Network (D-MPNN via Chemprop).</div><div>On a diverse dataset of 5432 small organic compounds with experimentally measured boiling points, our descriptor paired with XGBoost achieved a 5-fold cross-validation mean absolute error of 18.52±0.34°C, root mean square error of 27.16±0.32°C, and <span><math><msup><mi>R</mi><mn>2</mn></msup></math></span>=0.898±0.002. While high-dimensional Mordred descriptors yielded the most accurate predictions (MAE=10.54±0.23°C, <span><math><msup><mi>R</mi><mn>2</mn></msup></math></span>=0.960±0.003), our descriptor presents a balanced alternative to simple fingerprints and more complex graph-based representations.</div><div>This study demonstrates that a computationally efficient, walk-based descriptor can achieve robust and interpretable performance in boiling-point regression tasks. Its low dimensionality and generalizability across models make it a promising tool for broader thermophysical property prediction and integration into graph-neural-network architectures.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122650"},"PeriodicalIF":4.3,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145093615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0