Chemical Engineering Science最新文献

英文中文

Efficient and green production of pH-responsive composite hydrogels loaded with drug nanocrystals via oiling-out crystallization without organic solvent 无有机溶剂脱油结晶法制备ph响应型药物纳米晶复合水凝胶

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-19 DOI: 10.1016/j.ces.2025.121695

Yanbo Liu , Shuo Wang , Maolin Li , Mingyang Chen , Junbo Gong

The combination of porous polymeric materials with nanodrugs is a promising approach for oral hydrophobic drug delivery. This study aims to establish a novel method for preparing composite hydrogels laden with drug nanocrystals using oiling-out crystallization, eliminating the need for organic solvents and overcoming limitations of traditional methods such as harsh operating conditions and high solvent residues. Using fenofibrate as model drug, a composite hydrogel with fenofibrate crystal size of 960 nm and drug loading of 58 % was prepared. Compared to commercial powders, the composite hydrogel reduced the dissolution time required for 70 % cumulative release by 89.17 % and exhibited excellent controlled-release performance across various pH environments. Unlike traditional organic solvent-based method, which leave anisole residues exceeding safety limits by over 3.5-fold, this method avoids the use of biohazardous solvents, saving at least 1.25 mL/g of fenofibrate produced. In addition, the method was successfully extended to nimodipine to demonstrate its universality.

多孔高分子材料与纳米药物的结合是一种很有前途的口服疏水给药方法。本研究旨在建立一种利用出油结晶技术制备载药纳米晶复合水凝胶的新方法，消除对有机溶剂的需求，克服传统方法操作条件苛刻和溶剂残留高的局限性。以非诺贝特为模型药物，制备了非诺贝特晶体尺寸为960 nm，载药量为58 %的复合水凝胶。与商品粉末相比，复合水凝胶将70 %累积释放所需的溶解时间缩短了89.17 %，并在各种pH环境下表现出优异的控释性能。与传统的有机溶剂法不同，该方法避免了生物有害溶剂的使用，至少节省了1.25 mL/g非诺贝特的生产。并将该方法成功推广到尼莫地平，证明了该方法的通用性。

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引用次数: 0

Coalescence mechanisms of nanodroplets on interfaces with different hydrophobicity: A dynamic density functional study 纳米液滴在不同疏水性界面上的聚结机制：动态密度泛函研究

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-19 DOI: 10.1016/j.ces.2025.121694

Fanfeng Ding, Yu Liu

The coalescence of nanodroplets on interfaces is an important subject in many fields but the underlying mechanisms remain unsettled. In this work, we introduce a dynamic density functional theory (DDFT) to examine this process, focusing on surface hydrophobicity. We found that coalescence time monotonically correlates with the contact angle (CA) of the droplets and there are three typical coalescence modes: vapor bridging, surface bridging and evaporation, depending on the hydrophobicity and the size difference of the droplet. Hydrophilic surfaces consistently induce surface bridging. On hydrophobic surfaces, vapor bridging occurs when droplet sizes are similar; conversely, when one droplet is large enough to encompass the center point, coalescence will perform in the evaporation mode. The evolution of density profile, local chemical potential, flux and free energy have been examined, which provide an insight into the interfacial coalescence of nanodroplet.

纳米液滴在界面上的聚结是许多领域的重要研究课题，但其机制尚不清楚。在这项工作中，我们引入了动态密度泛函理论（DDFT）来研究这一过程，重点是表面疏水性。研究发现，聚结时间与液滴的接触角（CA）呈单调相关，根据液滴的疏水性和尺寸差异，有三种典型的聚结模式：蒸汽桥接、表面桥接和蒸发。亲水表面始终诱导表面桥接。在疏水表面，当液滴大小相似时，会发生气桥；相反，当一个液滴大到足以包围中心点时，在蒸发模式下会发生聚结。研究了纳米液滴的密度分布、局部化学势、通量和自由能的演变，为纳米液滴的界面聚结提供了新的思路。

引用次数: 0

Efficient separation and recovery of valuable metals from bismuth sulfide concentrate in methanesulfonic acid medium 甲磺酸介质中硫化铋精矿中有价金属的高效分离与回收

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-19 DOI: 10.1016/j.ces.2025.121710

Cong Chang , Shenghai Yang , Jun Li , Caiping Fu , Jingtao Cui , Jiaqi Qi , Jie Dai , Wei Jin , Yongming Chen

As the traditional mainstream process for extracting bismuth sulfide concentrate, chloride leaching has operational maturity and strong applicability to raw materials, but it also has significant volatility and severe corrosion. In this paper, the environmentally friendly methanesulfonic acid (MSA) is used as a leaching agent, and the selective oxidative pressure leaching (SOPL) of bismuth sulfide concentrate is proposed. Through precise control of MSA concentration, bismuthinite is transformed to Bi₂O(OH)₂SO₄ and maintained in the pressure leaching residue (PLR), and then high-purity bismuth metal (Bi > 99.96 %) is produced by the alkaline conversion—acid leaching—electrodeposition treatment. Chalcopyrite is dissolved into the pressure leaching solution (PLS) during SOPL, and CuSO₄·5H₂O product is prepared by extraction—stripping—evaporation crystallization. The integrated process achieves 96.34 % bismuth recovery efficiency with 86.04 % copper recuperation as hydrated sulfate. The proposed method realizes efficient separation and recovery of bismuth and copper in bismuth sulfide concentrate, and provides a new solution for sustainable bismuth hydrometallurgy.

氯化物浸出是提取硫化铋精矿的传统主流工艺，操作成熟，对原料的适用性强，但挥发性大，腐蚀严重。本文以环保型甲烷磺酸（MSA）为浸出剂，提出了硫化铋精矿的选择性氧化压浸出（SOPL）工艺。通过精确控制MSA浓度，将铋矿转化为Bi2O(OH)2SO4并维持在压浸渣（PLR）中，再通过碱转化-酸浸-电沉积工艺制得高纯度金属铋（Bi >； 99.96 %）。在SOPL过程中，将黄铜矿溶解在压力浸出液（PLS）中，采用萃取—提提—蒸发结晶法制备CuSO4·5H2O产品。综合工艺铋回收率为96.34 %，铜回收率为86.04 %。该方法实现了硫化铋精矿中铋和铜的高效分离和回收，为可持续的湿法冶炼铋提供了新的解决方案。

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引用次数: 0

Coupling metal and support clusters dictates the reactivity of Ru catalysts for ammonia synthesis 偶联金属和支撑团簇决定了Ru催化剂合成氨的反应活性

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-18 DOI: 10.1016/j.ces.2025.121676

Tianhua Zhang , Yangyu Zhang , Zuo-Chang Chen , Yujue Qiu , Mingyuan Zhang , Shiyong Zhang , Xuanbei Peng , Lei Zhang , Yanliang Zhou , Lirong Zheng , Bo-Qing Xu , Xiuyun Wang , Lilong Jiang

Strong metal-support interaction (SMSI) is a crucial strategy for modulating the activity. Finely tailoring the size of the support to the nanoscale still faces significant challenges. Herein, for the first time, C₆₀ carbon cluster is utilized as a nano-support to anchor ultrafine Ru nanoclusters to create a Ru-C₆₀ cluster–cluster co-catalyst. The unique geometric structure of the nano-support C₆₀ enables the construction of a strong cluster–cluster interaction (SCCI), quite different from traditional SMSI. La-modified Ru-C₆₀ presents a surprising discovery that NH₃ can even be synthesized at 150 °C, and exhibits an unprecedentedly high NH₃ synthesis rate at 400 °C. C₆₀ not only acts as an electron buffer to balance the charge density of Ru sites, but also stabilizes more metallic Ru active sites with a smaller size due to its spatial and SCCI effect, thereby achieving superior catalytic performance over a wide range of temperatures and pressures.

强金属-支撑相互作用（SMSI）是调节活性的关键策略。将支架的尺寸精确地调整到纳米级仍然面临着重大挑战。本文首次利用C60碳团簇作为纳米载体，锚定超细Ru纳米团簇，制备Ru-C60团簇-团簇共催化剂。纳米支撑C60独特的几何结构使其能够构建强的簇-簇相互作用（SCCI），这与传统的SMSI完全不同。la修饰的Ru-C60惊人地发现在150 °C下也能合成NH3，并在400 °C下表现出前所未有的高NH3合成速率。C60不仅可以作为电子缓冲器平衡Ru位点的电荷密度，而且由于其空间和SCCI效应，可以稳定更多较小尺寸的金属Ru活性位点，从而在较宽的温度和压力范围内获得优异的催化性能。

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引用次数: 0

Optimizing integration strategies for biomass gasification with natural gas pyrolysis under a low-carbon hydrogen enhancement approach: A financial and environmental perspective 基于低碳氢强化方法的生物质气化与天然气热解优化整合策略：财务和环境视角

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-18 DOI: 10.1016/j.ces.2025.121654

Weiqing Diao, Yi An, Qin Wang

Integrating low-carbon hydrogen through “hydrogen enhancement” can notably increase carbon conversion efficiency in alcohol-based product synthesis, with potential improvements up to nearly double the typical rate. Producing low-carbon hydrogen via a natural gas pyrolysis system (NG-PS) offers a more economically viable approach compared to water electrolysis. This study evaluates and optimized strategies for incorporating natural gas pyrolysis into biomass-to-fuel conversion processes, focusing on the use of Rice Husk biomass as a case study for alcohol-based fuel production. The examined method includes Synthesis gas combustion, NG combustion, H₂ combustion, internal heat integration, and electrical heating to supply the necessary heat for pyrolysis. The analysis provides both technoeconomic and greenhouse gas (GHG) emission assessments. Results show that hydrogen-enhanced biomass use in fuel production can reduce GHG emissions by 81% based on a 100-year global warming potential (GWP), and by 72% based on a 20-year GWP, compared to conventional natural gas-based production methods.

通过“增氢”整合低碳氢可以显著提高醇基产品合成中的碳转化效率，其潜在改进率几乎是典型速率的两倍。与水电解相比，通过天然气热解系统（NG-PS）生产低碳氢提供了一种更经济可行的方法。本研究评估并优化了将天然气热解纳入生物质-燃料转化过程的策略，重点研究了稻壳生物质作为酒精基燃料生产的案例研究。考察方法包括合成气燃烧、天然气燃烧、氢气燃烧、内热集成、电加热等，为热解提供必要的热量。该分析提供了技术经济和温室气体（GHG）排放评估。结果表明，与传统的天然气生产方法相比，基于100年全球变暖潜势（GWP）的燃料生产中氢增强生物质的使用可以减少81%的温室气体排放，基于20年全球变暖潜势（GWP）的温室气体排放减少72%。

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引用次数: 0

3D kinematics of cavitation bubbles and the relationship with cavitation intensity in straight-tube ultrasonic microreactors 直管超声微反应器中空化气泡的三维运动学及其与空化强度的关系

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-18 DOI: 10.1016/j.ces.2025.121700

Zehong Fang , Xiaojing Zhu , Jingjing Li , Rui Yin , Yonghuai Lu , Zhuotao Zheng , Jingfu Jia , Zhengya Dong , Zhilin Wu

Straight-tube ultrasonic microreactor has notable advantages in nanomaterial preparation. The 3D kinematics of cavitation bubbles impacts its mixing efficiency, which is critical for understanding and optimizing the reactor. High-speed photography, image processing, sonochemical luminescence, degradation of chlorinated hydrocarbons, fatty emulsification, etc., were used to study the 3D motion of cavitation bubbles and intensity. In the channel with a 1–2 mm inner diameter, a few macrobubbles moved along the glass channel, and cavitation bubble clouds were almost unobserved, resulting in lower cavitation intensity and poor emulsification efficiency. At 3–5 mm, bubble clouds were divided into 2–4 segments with a radial-circulation motion. Consequently, both cavitation intensity and emulsification were significantly improved. Moreover, macrobubbles escaped radial circulation, and moved rapidly near walls, but were confined in segments. At 6 mm, the bubble clouds adhered to one side wall, and overall cavitation intensity was similar to 4–5 mm channels.

直管超声微反应器在纳米材料制备方面具有显著的优势。空化气泡的三维运动影响其混合效率，这对理解和优化反应器至关重要。采用高速摄影、图像处理、声化学发光、氯化烃降解、脂肪乳化等方法研究了空化气泡的三维运动及其强度。在内径为1 ~ 2 mm的通道中，少量大气泡沿玻璃通道移动，几乎没有观察到空化气泡云，导致空化强度较低，乳化效率较差。在3 ~ 5 mm处，气泡云分为2 ~ 4段，呈径向环流运动。因此，空化强度和乳化效果都得到了显著改善。此外，大气泡脱离径向循环，并在壁面附近快速移动，但被限制在段内。在6 mm处，气泡云粘附在一侧壁上，整体空化强度与4-5 mm通道相似。

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引用次数: 0

Hybrid process for the depolymerization of polyethylene terephthalate (PET) from post-consumer mixed textile wastes 从消费后混合纺织废料中解聚聚聚酯的混合工艺

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-18 DOI: 10.1016/j.ces.2025.121702

Lorenzo Brivio, Mattia Sponchioni, Paolo Innocenti, Giuseppe Storti, Davide Moscatelli

In this study, we developed a new process integrating glycolysis and methanolysis to depolymerize low-quality polyethylene terephthalate (PET) wastes, particularly post-consumer mixed textiles. PET is first depolymerized with ethylene glycol and a catalyst, i.e. Na₂CO₃, to produce bis(2-hydroxyethyl) terephthalate (BHET). This is then extracted from the glycolyzed products and a transesterification with methanol is performed, yielding dimethyl terephthalate (DMT). Finally, DMT is recovered from the solution and purified by distillation. The proposed process allows a very low weight ratio between the fibers containing PET and the ethylene glycol used in the glycolysis reaction, thus avoiding a final step of product concentration. Also BHET dimers and trimers can be recovered, thus increasing the global process yield. Indeed, a global DMT yield up to 77% can be achieved with this hybrid process, which is higher than that of other chemical recycling processes currently applied to textile wastes.

在这项研究中，我们开发了一种结合糖酵解和甲醇解聚的新工艺来解聚低质量的聚对苯二甲酸乙二醇酯（PET）废物，特别是消费后混合纺织品。PET首先用乙二醇和催化剂Na2CO3解聚，生成对苯二甲酸二酯（2-羟乙基）（BHET）。然后将其从糖酵解产物中提取出来，与甲醇进行酯交换反应，生成对苯二甲酸二甲酯（DMT）。最后，从溶液中回收DMT并进行蒸馏纯化。所提出的工艺允许含有PET的纤维和用于糖酵解反应的乙二醇之间的重量比非常低，从而避免了产品浓缩的最后一步。也可以回收二聚体和三聚体，从而提高整体工艺收率。事实上，通过这种混合工艺，全球DMT产量可达77%，高于目前应用于纺织废料的其他化学回收工艺。

引用次数: 0

A novel quantitative structure–property relationship model for predicting the maximum volumetric heating capacity and the corresponding working temperature of heat pump refrigerants 一种新的定量结构-性能关系模型，用于预测热泵制冷剂的最大容积制热能力和相应的工作温度

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-18 DOI: 10.1016/j.ces.2025.121703

Na Deng , Yuhang Wu , Baolian Niu , Quan Zuo , Hanchi Xu

This paper presents a structure–property relationship model between the microstructure and macroscopic cyclic characteristics of heat pump working fluids. The model is established based on the molecular surface charge density distribution function “σ-profile” proposed by the COSMO-RS theory to describe the molecular structure information. The σ-profile curves were parameterized by Gaussian function fitting, and new molecular descriptors expressing the type and quantities of molecular groups were proposed. These molecular descriptors were used to characterize the thermophysical properties of the working fluids through stepwise multiple linear regression. Based on the molecular structure, a QSPR model expression is established to predict the maximum volumetric heating capacity and the corresponding temperature. The average absolute relative deviation (AARD) of the predictions was 9.35% and 7.34%, respectively. The proposed model provides a way to design a new type of working fluid with better cyclic characteristics.

本文建立了热泵工质微观结构与宏观循环特性的结构-性能关系模型。该模型基于cosmos - rs理论提出的分子表面电荷密度分布函数“σ-剖面”来描述分子结构信息。采用高斯函数拟合对σ-剖面曲线进行参数化，提出了表达分子群类型和数量的新分子描述符。这些分子描述符通过逐步多元线性回归表征了工质的热物理性质。基于分子结构，建立了QSPR模型表达式，预测了最大体积热容和相应温度。预测结果的平均绝对相对偏差（AARD）分别为9.35%和7.34%。该模型为设计具有较好循环特性的新型工质提供了一条途径。

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引用次数: 0

Reconfiguration of intermolecular hydrogen bond for viscosity reduction of heavy oil 重油降粘分子间氢键重构研究

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-18 DOI: 10.1016/j.ces.2025.121696

Huimin Zhou, Xueqian Liu, Changqing He, Lin He, Hong Sui

Reduction of heavy oil viscosity could significantly enhance the heavy oil recovery, separate oily sludgy, improve the heavy oil transportation and storage. Herein, with careful characterization and simulation, we found that the intermolecular hydrogen bond at the edge of asphaltenes plays an important role in forming asphaltene aggregates in oil phase, which increases the oil viscosity sharply. To efficiently reduce the viscosity, we synthesized a novel nonionic material with multiple hydrogen bond sites for breaking the asphaltene aggregates. This oil-soluble viscosity reducer (VR-1) was synthesized by the reaction of oleic acid and tetraethylenepentamine, successfully introducing the N and O heteroatoms into the molecules. It is found that, after optimization, the VR-1 could reduce the Tahe heavy oil viscosity (high content of asphaltenes and resins (>41 %)) by over 80.5 % (from 16,772 mPa·s to 3268 mPa·s) at the addition of 3 wt%. The mechanistic study by experimental characterizations and molecular dynamics (MD) simulations show that VR-1 could reduce the particle size of asphaltene aggregates significantly. It is observed that hydrogen bond sites in VR-1 play the key roles in weakening and reconstructing the intermolecular non-covalent interactions between asphaltene molecules, which facilitates the dispersion of asphaltene aggregates. These reconfigurations at the surface of asphaltene molecules by VR-1 finally reduce the oil viscosity. This work provides new insights in developing new materials and strategies for changing oil viscosity in a low carbon way, especially those with high content of asphaltenes and resins.

降低稠油粘度可以显著提高稠油的采收率，分离含油污泥，改善稠油的运输和储存。通过仔细的表征和模拟，我们发现沥青质边缘的分子间氢键在形成油相沥青质聚集体中起着重要作用，这使得油的粘度急剧增加。为了有效地降低粘度，我们合成了一种具有多个氢键位点的新型非离子材料来破坏沥青质聚集体。采用油酸与四乙基戊二胺反应合成了油溶性降粘剂VR-1，并成功地将N和O杂原子引入到分子中。优化后发现，当添加3 wt%时，VR-1可使塔河稠油粘度（沥青质和树脂含量高（>41 %））降低80.5 %以上（从16,772 mPa·s降至3268 mPa·s）。通过实验表征和分子动力学（MD）模拟的机理研究表明，VR-1可以显著降低沥青质聚集体的粒径。研究发现，VR-1中的氢键位点在削弱和重建沥青质分子间非共价相互作用中起着关键作用，从而促进了沥青质聚集体的分散。VR-1在沥青质分子表面的重新配置最终降低了油的粘度。这项工作为开发以低碳方式改变石油粘度的新材料和策略提供了新的见解，特别是那些高沥青质和树脂含量的石油。

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引用次数: 0

Quasi-continuous synthesis of LDHs with controllable element ratio, uniform element distribution, and rich oxygen vacancy via a chaotic microreactor 在混沌微反应器中准连续合成元素比可控、元素分布均匀、富氧空位的LDHs

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-04-18 DOI: 10.1016/j.ces.2025.121698

Yu-Yan Zhou , Shi-Xiao Wei , Bing-Hao Wang , Ting-Liang Xie , Hao-Tian Tong , Shuang-Feng Yin

A chaotic oscillating feedback microreactor (OFM) was designed to prepare LDHs for oxygen evolution reaction (OER). Firstly, the chaotic mixing mechanism, chaos intensity characterization, and chaotic mixing performance were investigated by both the experimental and computational fluid dynamics simulations. It indicated that uniform concentration field was induced owing to the efficient chaotic mixing. Secondly, the LDH (i.e., F-LDH) was prepared by OFM, and relative characterization results indicated that the OFM method could overcome the limitation of thermodynamic solubility equilibrium constants of different metals by fast synthesis kinetics. The F-LDH presented more controllable metal element ratios, uniform elements distribution and abundant oxygen defects than those using the batch method. The electrochemical test results described that F-LDH exhibited an efficient electrocatalytic activity with an overpotential of 370 mV at a current density of 100 mA cm⁻² and a Tafel slope of 71 mV dec^-1 for the basic OER.

设计了一种混沌振荡反馈微反应器（OFM），用于制备出氧反应（OER）用的LDHs。首先，通过实验和计算流体力学模拟研究了混沌混合机理、混沌强度表征和混沌混合性能。结果表明，由于有效的混沌混合，形成了均匀的浓度场。其次，采用OFM法制备了LDH（即F-LDH），相关表征结果表明，OFM方法可以通过快速合成动力学克服不同金属的热力学溶解度平衡常数的限制。与批处理法相比，F-LDH具有金属元素比例可控、元素分布均匀、氧缺陷丰富等特点。电化学测试结果表明，在100 mA cm−2的电流密度下，F-LDH表现出高效的电催化活性，过电位为370 mV，基本OER的Tafel斜率为71 mV dec1。

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引用次数: 0

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