Journal of CO2 Utilization最新文献

Enhanced charge transfer in surface-modified NiTiO3 using high-entropy oxide nanoparticles for solar-driven methanol production 利用高熵氧化物纳米颗粒增强表面修饰NiTiO3的电荷转移，用于太阳能驱动的甲醇生产

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-30 DOI: 10.1016/j.jcou.2026.103346

Plassidius J. Chengula, Hazina Charles, JiYeon Seo, Minjong Kim, Caroline Sunyong Lee

The photocatalytic reduction of CO₂ into solar fuels for harnessing solar energy was achieved through the synthesis of a heterostructure comprising a high-entropy oxide (HEO) of (CoCrFeNi)O_x and NiTiO₃ nanorods (NTO) prepared by an ammonia evaporation technique. The HEO/NTO heterostructure demonstrated outstanding efficiency in photocatalytic CO₂ reduction, as the incorporation of HEO into NTO generated intrinsic electric fields that significantly enhanced charge transfer and suppressed charge carrier recombination. X-ray photoelectron spectroscopy confirmed that HEO acts as a photogenerated electron donor within the HEO/NTO heterostructure. Furthermore, in-situ diffuse reflectance infrared Fourier transform spectroscopy verified the formation of *CH₃O and *COOH intermediates, which helped elucidate the kinetic characteristics of the reaction pathway involved in the conversion of CO₂ to CH₃OH. The optimized HEO/NTO heterojunction exhibited superior photocatalytic CO₂ reduction activity, achieving a methanol production rate of 618 μmol g^–1 h^–1, which is 9.6 times higher than that of pure NTO. The remarkable enhancement in CO₂ reduction was primarily attributed to the efficient transport of photoexcited electrons and holes facilitated by the HEO/NTO heterostructure, as demonstrated by photoluminescence spectra, electrochemical impedance spectroscopy, and transient photocurrent response analyses. Overall, this study presents a promising strategy for the rational design of high-performance heterostructures to improve the transport, separation, and utilization of light-induced charge carriers.

利用氨蒸发技术合成了由（CoCrFeNi）Ox和NiTiO3纳米棒（NTO）组成的高熵氧化物（HEO）异质结构，实现了CO2光催化还原为太阳能燃料。HEO/NTO异质结构在光催化CO2还原中表现出出色的效率，因为HEO掺入NTO产生的本征电场显著增强了电荷转移并抑制了载流子重组。x射线光电子能谱证实了HEO在HEO/NTO异质结构中作为光生电子供体。此外，原位漫反射红外傅里叶变换光谱验证了* ch30和*COOH中间体的形成，有助于阐明CO2转化为CH3OH的反应途径的动力学特征。优化后的HEO/NTO异质结具有优异的光催化CO2还原活性，甲醇产率为618 μmol g-1 h-1，是纯NTO的9.6倍。光致发光光谱、电化学阻抗谱和瞬态光电流响应分析表明，HEO/NTO异质结构促进了光激发电子和空穴的有效传输，从而显著提高了CO2的还原效率。总的来说，本研究为合理设计高性能异质结构以改善光诱导载流子的输运、分离和利用提供了一种有前途的策略。

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引用次数: 0

The effect of metal-free synergistic binary deep eutectic solvents based on p-toluenesulfonic acid for efficient CO2 fixation on cyclic carbonates 基于对甲苯磺酸的无金属协同二元深共晶溶剂对环状碳酸盐高效CO2固定的影响

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-29 DOI: 10.1016/j.jcou.2026.103340

Simin Kafash, Amir Abdolmaleki

A metal-free binary deep eutectic solvent (DES) was prepared from 1-butyl-4-(dimethylamino)pyridinium bromide and p-toluenesulfonic acid (p-TSA). This DES was employed as a liquid catalyst for the cycloaddition of CO₂ to epoxides under mild conditions. The catalyst provides a complementary Brønsted acidic and nucleophilic environment that efficiently promotes the reaction. Under 1 atm CO₂ and 70 ^°C, styrene oxide, considered a challenging substrate, was converted to its cyclic carbonate with 99.6 % conversion and 99.7 % selectivity within 3 h, demonstrating the high efficiency of the catalyst. The DES exhibited good recyclability and maintained its catalytic performance over multiple reaction cycles. Thermal analysis confirmed the notable thermal stability of the DES. The methodology is also applicable to other epoxides, demonstrating high conversions and selectivities. This work highlights the potential of rationally designed DESs as sustainable, recyclable catalysts for CO₂ fixation to cyclic carbonates under mild and practical conditions.

以1-丁基-4-（二甲氨基）溴化吡啶和对甲苯磺酸（p-TSA）为原料制备了一种无金属二元深共晶溶剂（DES）。用该DES作为液体催化剂，在温和条件下催化CO₂与环氧化物的环加成反应。催化剂提供了互补的Brønsted酸性和亲核环境，有效地促进了反应。在1 atm CO₂和70°C条件下，被认为是具有挑战性的底物的氧化苯乙烯在3 h内转化为环状碳酸盐，转化率为99.6 %，选择性为99.7 %，证明了催化剂的高效率。DES具有良好的可回收性，并在多个反应循环中保持催化性能。热分析证实了DES的显著热稳定性。该方法也适用于其他环氧化物，显示出高转化率和选择性。这项工作强调了合理设计的DESs在温和和实用的条件下作为可持续的、可回收的循环碳酸盐固碳催化剂的潜力。

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引用次数: 0

Interchangeable biogas and CO2 valorization through electrified syngas manufacturing for synthetic fuel production 通过电气化合成气制造用于合成燃料生产的可互换沼气和二氧化碳增值

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-28 DOI: 10.1016/j.jcou.2026.103331

Thomas N. From , Marené Lobban , Victor B. Terkelsen , Jacobus Visagie , Behzad Partoon , Sebastian T. Wismann , Leon Rens Sander Rosseau , Anders Bentien , Peter.M. Mortensen

To reduce the chemical industry’s strong dependency on fossil-fuels, finding new ways of producing fuels and chemicals based on renewable carbon is a necessity. We demonstrate full-chain, pilot-scale production of renewable synthetic fuel, by converting CO_2, and/or biogas, firstly to syngas and subsequently to syncrude through the Fischer-Tropsch process. Using electrically heated syngas manufacturing at industrially relevant conditions, the CO₂ and biogas were dynamically fed, where steam reforming of CH₄ and reverse water-gas shift of CO₂ and H₂ were achieved interchangeably in the same reactor unit. Dynamic control of the feed gas composition using H₂ and steam allowed for producing syngas with constant composition and, subsequently, enabled stable syncrude production, despite variable inlet concentrations of CH₄ and CO₂. The dynamic control allows for shifting from a net high energy-intensive, hydrogen-consuming, CO₂-based process scheme to a net less energy-intensive CH₄-based process scheme. The interchangeable nature of operation demonstrates that utilization of multiple renewable carbon sources can be integrated with direct electrification of syngas manufacturing, enabling production of synthetic fuels at high capacity with flexible carbon constituent. In addition, this feature enables grid balancing by using stored CH₄, CO₂, or a mixture thereof to regulate plant-scale power offtake through flexible carbon utilization.

为了减少化学工业对化石燃料的严重依赖，必须找到基于可再生碳的新方法来生产燃料和化学品。我们展示了可再生合成燃料的全链中试生产，通过将二氧化碳和/或沼气首先转化为合成气，然后通过费托工艺转化为合成原油。在工业相关条件下，采用电加热合成气制造，动态进料CO2和沼气，其中CH4的蒸汽重整和CO2和H2的逆水气转换在同一反应器单元内交替实现。利用H2和蒸汽对原料气组成进行动态控制，可以生产出成分恒定的合成气，并在进口CH4和CO2浓度变化的情况下实现稳定的合成原油生产。动态控制允许从净高能耗、耗氢、以二氧化碳为基础的工艺方案转变为净低能耗的以ch4为基础的工艺方案。操作的互换性表明，多种可再生碳源的利用可以与合成气制造的直接电气化相结合，从而实现具有灵活碳成分的高容量合成燃料的生产。此外，该特性通过使用储存的CH4、CO2或其混合物，通过灵活的碳利用来调节工厂规模的电力消耗，从而实现电网平衡。

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引用次数: 0

Study of CO2 absorption into monoethanolamine solution in a rotating packed bed 旋转填料床中单乙醇胺溶液吸收CO2的研究

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-27 DOI: 10.1016/j.jcou.2026.103345

Jaesu Jang , Gwan Hong Min , Sung Chan Nam , Kibong Lee , Sunghoon Lee

Conventional packed bed (PB) absorbers for post-combustion CO₂ capture are hindered by large equipment size and high regeneration energy. Rotating packed bed (RPB) has emerged as a promising alternative by intensifying mass transfer and reducing process footprint. In this study, a lab-scale RPB system employing high-concentration monoethanolamine (MEA) solutions at concentrations of 30–70 wt% was investigated for CO₂ absorption. Sensitivity analysis was conducted by varying motor speed (300–800 RPM), liquid flow rate, gas flow rate (3–6 Nm³/h), and reboiler temperature, while maintaining a CO₂ capture efficiency of 90 %. The results revealed that higher motor speeds and concentrated MEA solutions enhanced mass transfer and cyclic capacity, while reducing overall power consumption. In addition, an optimal L/G ratio of 6.90 L/m³ minimized the total energy demand, while a regeneration temperature of 102 °C was found to be the minimum required. Lastly, the electricity consumption of the RPB was measured and compared with the regeneration energy in the stripper to evaluate the relative magnitude of the RPB power usage. As a result, the electrical energy consumption of the RPB accounted for about 2 % less than the heat duty required by the reboiler. This study demonstrates that an RPB-based CO₂ capture system outperforms a PB despite its reduced packing height and reactor volume. The use of highly concentrated MEA solutions further enhances RPB process intensification, offering valuable guidance for industrial-scale CO₂ capture system design and optimization.

传统的填料床（PB）吸收体存在设备体积大、再生能量高的问题。旋转填料床（RPB）已成为一种有前途的替代方案，通过加强传质和减少过程足迹。在本研究中，采用浓度为30-70 wt%的高浓度单乙醇胺（MEA）溶液，研究了实验室规模的RPB系统对CO2的吸收。在保持90% %的CO2捕集效率的情况下，通过改变电机转速（300-800 RPM）、液体流速、气体流速（3-6 Nm3/h）和再沸器温度进行敏感性分析。结果表明，较高的电机转速和集中的MEA解决方案增强了传质和循环容量，同时降低了总体功耗。此外，最佳L/G比为6.90 L/m3时，总能量需求最小，而再生温度为102℃时，所需能量最小。最后，测量了RPB的用电量，并与汽提塔的再生能量进行了比较，以评估RPB用电量的相对幅度。结果，RPB的电能消耗比再沸器所需的热负荷低约2% %。该研究表明，基于rpb的CO2捕集系统尽管降低了填料高度和反应器体积，但其性能优于PB。高浓度MEA解决方案的使用进一步增强了RPB过程的集约化，为工业规模的CO2捕集系统设计和优化提供了有价值的指导。

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引用次数: 0

Progress in dense ceramic catalytic membrane reactors for CO₂ conversion 致密陶瓷催化膜反应器CO₂转化研究进展

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-26 DOI: 10.1016/j.jcou.2026.103344

Zhenbin Gu , Yongqiang Niu , Longlong Fu , Wanglin Zhou , Zhengkun Liu , Guangru Zhang , Wanqin Jin

The direct high-temperature splitting of CO₂ into CO and O₂ is a viable conversion method (2CO₂→2CO+O₂) for reusing CO₂. Nevertheless, this reaction is constrained by thermodynamic equilibrium, rendering it challenging to attain CO₂ splitting in conventional fixed-bed reactors. Membrane technology enables the selective removal of products through membrane reactors, thereby circumventing the limitations of thermodynamic equilibrium, and enhancing the conversion rate of CO₂ raw materials and the yield of target products. The performance of a perovskite-type mixed conducting oxygen permeable membrane – a crucial component of mixed conducting dense membrane materials – is of great significance for determining its application potential in areas like oxygen production and high-temperature catalytic reactions. The advancement of catalytic membrane reactors (CMRs) relies on the judicious selection of perovskite membrane materials that exhibit optimal oxygen permeability and stability, and the prudent choice of reaction systems and catalysts within the CMRs. This review presents a summary of the recent developments in perovskite-type mixed conducting membrane materials and perovskite CMRs with a focus on CO₂ splitting. The advancement of innovative membrane reactor technology and the application of perovskite materials in additional CO₂ conversion domains are also discussed.

将CO2直接高温分解为CO和O2是一种可行的CO2回用转化方法（2CO2→2CO+O2）。然而，这种反应受到热力学平衡的限制，使得在传统的固定床反应器中实现CO2分裂具有挑战性。膜技术可以通过膜反应器选择性去除产物，从而绕过热力学平衡的限制，提高CO2原料的转化率和目标产物的收率。钙钛矿型混合导电透氧膜是混合导电致密膜材料的重要组成部分，其性能对确定其在制氧和高温催化反应等领域的应用潜力具有重要意义。催化膜反应器（CMRs）的进步依赖于合理选择具有最佳透氧性和稳定性的钙钛矿膜材料，以及在CMRs内谨慎选择反应体系和催化剂。本文综述了近年来钙钛矿型混合导电膜材料和钙钛矿cmr的研究进展，重点介绍了钙钛矿型混合导电膜材料在CO2分解方面的研究进展。讨论了膜反应器技术的发展和钙钛矿材料在其他CO2转化领域的应用。

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引用次数: 0

Sustainable CO2 fixation under low CO2 pressure, solvent free conditions using a recyclable Zn-dehydroacetic acid catalyst supported on SBA-15 使用SBA-15负载的可回收锌-脱氢乙酸催化剂，在低CO2压力、无溶剂条件下进行可持续CO2固定

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-26 DOI: 10.1016/j.jcou.2026.103320

Salimeh Nazari Mazidi, Elham Safaei

A heterogeneous catalyst has been synthesized by immobilizing a zinc complex of the bio- derived dehydroacetic acid (DHA) ligand onto SBA-15. This catalyst was characterized by BET, XPS, FTIR, TGA, TEM, SEM, XRD, and ICP-OES, which confirmed the successful incorporation of Zn-DHA complex into the SBA-15. In combination with KI (3 mol%) as simple and inexpensive co-catalyst, the minimal amount (20 mg) of the catalyst, promoted the solvent free cycloaddition of CO₂ to epoxides at 50 °C under ambient to low CO₂ pressure (2 bar to balloon). This mesoporous catalyst exhibited excellent activity and selectivity across a broad substrate scope and could be reused for six cycles, with minimal loss in performance. Hot filtration test and ICP analysis confirmed the structural stability and heterogeneous nature of the catalytic process with negligible leaching. A key distinguishing feature of this catalyst is the modulation of Lewis acidity at Zn(II) center by the oxygen-rich DHA ligand, promotes catalyst dispersibility and improves epoxide activation. Notably, this cost-effective and reusable catalyst system avoids high CO₂ pressure and costly quaternary ammonium salts, significantly improving sustainable CO₂ valorization and practical applicability.

将生物源脱氢乙酸（DHA）配体的锌配合物固定在SBA-15上，合成了一种多相催化剂。通过BET、XPS、FTIR、TGA、TEM、SEM、XRD、ICP-OES等手段对催化剂进行了表征，证实了锌- dha配合物成功掺入SBA-15中。以KI（3 mol%）作为简单廉价的助催化剂，少量（20 mg）催化剂，在50°C的环境至低CO₂压力（2 bar至气球）下，促进了CO₂对环氧化物的无溶剂环加成。该介孔催化剂在广泛的底物范围内表现出优异的活性和选择性，并且可以重复使用6次，性能损失最小。热过滤试验和ICP分析证实了催化过程的结构稳定性和非均相性，浸出可以忽略不计。该催化剂的一个重要特征是富氧DHA配体对Zn（II）中心Lewis酸度的调节，促进了催化剂的分散性，提高了环氧化物的活化。值得注意的是，这种具有成本效益和可重复使用的催化剂系统避免了高CO₂压力和昂贵的季铵盐，显著提高了CO2的可持续增值和实用性。

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引用次数: 0

Engineering long-term antibacterial PLA packaging: Controlled release of thymol co-amorphous pairs via supercritical solvent impregnation 工程长效抗菌PLA包装：超临界溶剂浸渍法控释百里香酚共无定形对

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-23 DOI: 10.1016/j.jcou.2026.103341

Adrián Rojas , Irena Zizovic , Paulina Cheuquepan , Hans Lagos , Mariusz Nowak , Gonzalo Aguila , María Galotto , Ximena Valenzuela

The rapid release of active compounds often limits the development of active food packaging with long-term antimicrobial effects. This study proposes an innovative and sustainable solution by integrating cocrystallization and supercritical fluid technologies to create a controlled-release system. Herein is investigated the impregnation of poly(lactic acid) (PLA) foams with thymol (THY) - phenazine (PHE) cocrystal pairs via supercritical solvent impregnation at 40 °C and 12–18 MPa, analyzing the impact of different isobaric cooling rates (0.3 and 1.5 °C/min) on particle deposition and release kinetics. Submicron THY-PHE co-amorphous pairs were successfully deposited within the PLA matrix, with particle size dependent on the cooling rate. These pairs exhibited significantly slower release kinetics than pure THY, with a release rate constant up to 12 times lower. Consequently, PLA foams loaded with THY-PHE pairs demonstrated prolonged antibacterial activity, completely inhibiting Staphylococcus aureus and Escherichia coli for up to 192 h with concentrations three times lower than those required for pure THY. This work presents a robust, environmentally friendly, method for engineering advanced packaging materials with tailored, long-term release of active agents.

活性化合物的快速释放往往限制了具有长期抗菌作用的活性食品包装的发展。本研究提出了一种创新和可持续的解决方案，将共结晶和超临界流体技术相结合，创建一个控释系统。研究了百里香酚(THY) -苯那嗪（PHE）共晶对在40℃、12-18 MPa条件下的超临界溶剂浸渍法制备聚乳酸（PLA）泡沫，分析了不同等压冷却速率（0.3和1.5 ℃/min）对颗粒沉积和释放动力学的影响。亚微米THY-PHE共非晶对成功沉积在PLA基体中，其颗粒大小取决于冷却速度。这些药物对的释放动力学比纯THY慢得多，释放速率常数低12倍。因此，负载THY- phe对的PLA泡沫显示出持久的抗菌活性，完全抑制金黄色葡萄球菌和大肠杆菌高达192 h，浓度比纯THY所需的浓度低3倍。这项工作提出了一个强大的，环保的，工程先进的包装材料与定制的方法，长期释放活性剂。

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引用次数: 0

Atom by atom: Enhancing CO2 electrolysis efficiency with Ni-NC catalysts using a simplified strategy 原子对原子：用简化策略提高Ni-NC催化剂的CO2电解效率

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-21 DOI: 10.1016/j.jcou.2026.103328

Jaysiva Ganesamurthi , Selvakumar Palanisamy , Shen-Ming Chen , Ruey-Shin Juang , G. Bharath , Jin-You Lu , Abdulrahman Al-Hagri , Matteo Chiesa

The search for low-carbon strategies to convert CO₂ into fuels and value-added chemicals has stimulated extensive research efforts. Single-atom catalysts (SACs) have emerged as promising electrocatalysts, as atomically dispersed active sites maximize faradaic efficiency (FE). In this study, we report the synthesis of Ni-phthalocyanine (NiPc) catalysts on carbon supports, further developed into a Ni single-atom catalyst (Ni–NC) featuring four nitrogen coordination sites. Comprehensive characterization using STEM, TEM, XPS, and XAS confirms the structural integrity and atomic dispersion of the active sites. Electrochemical evaluation demonstrates that Ni–NC achieves a high % CO faradaic efficiency of 67 %, with suppressed hydrogen evolution (28 %), underscoring its effectiveness in CO₂ reduction reactions (CO₂RR). Moreover, Ni–NC delivers a superior current density of 12 mA cm⁻², significantly outperforming NiPc. Density functional theory (DFT) calculations reveal that pyridinic nitrogen coordination optimises the binding energy of key reaction intermediates, thereby enhancing the production of CO. This mechanistic insight is further supported by in situ ATR-FTIR analysis. Collectively, these results establish Ni–NC as a highly efficient and selective catalyst for CO₂RR, offering a promising pathway toward improved carbon utilization and sustainable energy conversion. The MEA electrolyzer testing reaches the maximum of 85 % FE toward CO by applying 500 mA current for 20 h that realise the feasibility of this molecular catalyst rational transformative.

将二氧化碳转化为燃料和高附加值的化学物质的低碳战略的研究正在进行。单原子催化剂（SACs）是一种很有前途的电催化剂，其原子分散的活性位点使法拉第效率（FE）最大化。在本研究中，我们报道了在碳载体上合成Ni-酞菁（NiPc）催化剂，并进一步发展成具有4个氮配位的Ni单原子催化剂（Ni - nc）。利用STEM、TEM、XPS和XAS进行综合表征，证实了活性位点的结构完整性和原子分散性。电化学评价表明，Ni-NC在CO₂还原反应（CO₂RR）中具有较高的CO法拉第效率（67 %），抑制了析氢（28 %），强调了Ni-NC在CO₂还原反应中的有效性。此外，Ni-NC提供了12 mA cm⁻²的优越电流密度，明显优于NiPc。密度泛函理论（DFT）计算表明，吡啶氮配位优化了关键反应中间体的结合能，从而提高了CO的生成。原位ATR-FTIR分析进一步支持了这一机理。总之，这些结果表明Ni-NC是一种高效、选择性的CO₂RR催化剂，为提高碳利用和可持续能源转换提供了有希望的途径。经MEA电解槽测试，施加500 mA电流20 h，对CO的FE最高可达85 %，验证了该分子催化剂合理转化的可行性。

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引用次数: 0

Mechanisms of CO2 flooding front migration and injection-production regulation in heterogeneous reservoirs: A large-scale visual physical simulation study 非均质油藏CO2驱前运移及注采调控机理：大规模可视化物理模拟研究

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-21 DOI: 10.1016/j.jcou.2026.103339

Yutong Yan , Weifeng Lyu , Hongwei Yu , Wenfeng Lv , Shumin Ni

The unclear migration mechanisms of CO₂ flooding fronts in heterogeneous reservoirs significantly constrain the efficiency enhancement of CCUS-EOR technology. This study, employing a self-designed large-scale two-dimensional visual physical model, systematically reveals for the first time the dominant control mechanism of interlayer spatial configuration on channeling pathways and the laws of injection-production regulation. Experiments demonstrate that when gas is injected on the side with a developed interlayer, CO₂ preferentially migrates horizontally along the high-permeability layer and, after breakthrough, channels laterally into the low-permeability layer through the non-interlayer interface. Conversely, gas injection on the non-interlayer side induces vertical channeling. The mode of “gas injection at the non-interlayer end + oil production at the interlayer end” coupled with early soaking expanded the miscible zone by 29.81 % and achieved a total recovery factor of 91.04 %. Although increasing the pressure difference in the low-permeability layer by 1.5 times can forcibly initiate oil mobilization, channeling must be suppressed to avoid inter-layer imbalance. The evolution of the miscible zone exhibits a two-stage characteristic of “synergistic growth - competitive substitution”: dominated by mass transfer-displacement synergy before breakthrough, and by gas channeling and phase competition afterwards. The high-permeability layer readily forms an arc-shaped miscible enrichment zone, while the low-permeability layer exhibits narrow, strip-like expansion limited by mass transfer. Future work needs to focus on enhancing dynamic identification of the miscible zone, optimizing soaking timing, and combining numerical simulation to study the influence of interlayer spatial configuration on inter-layer channeling. These results provide key experimental evidence for CCUS-EOR development in heterogeneous reservoirs, promoting the advancement of inter-layer conflict regulation from mechanistic understanding to engineering optimization.

非均质油藏中CO2驱前沿运移机制不明确，严重制约了CCUS-EOR技术的效率提升。本研究采用自行设计的大尺度二维可视化物理模型，首次系统揭示了层间空间构型对窜流路径的主导控制机制和注采调节规律。实验表明，在夹层发育的一侧注气时，CO2优先沿高渗透层水平运移，突破后通过非夹层界面向低渗透层横向运移。相反，非层间侧的注气会引起垂直通道。采用“非层间端注气+层间端 采油”的模式，再加上早期浸泡，可将混相层扩大29.81 %，总采收率达到91.04 %。虽然将低渗透层压差提高1.5倍可以强制启动石油动员，但必须抑制窜流，以避免层间不平衡。混相带的演化呈现出“协同生长-竞争替代”的两个阶段特征：突破前以传质-驱替协同为主，突破后以气窜和相竞争为主。高渗层易形成弧形混相富集带，低渗层受传质限制呈窄条状扩张。今后的工作需要加强对混相带的动态识别，优化浸泡时间，并结合数值模拟研究层间空间构型对层间通道的影响。这些结果为非均质储层CCUS-EOR开发提供了关键的实验依据，促进了层间冲突调控从机理认识向工程优化的推进。

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引用次数: 0

Molecular dynamics study on the mechanisms of ultrafine bubbles in CO2 hydrate formation CO2水合物超细气泡形成机理的分子动力学研究

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2026-01-21 DOI: 10.1016/j.jcou.2026.103335

Hamidreza Hassanloo, Xinyan Wang

The accelerating rise in atmospheric CO₂, driven by anthropogenic emissions, necessitates urgent mitigation strategies. Among carbon capture and storage (CCS) technologies, CO₂ hydrate-based methods offer a promising pathway for efficient sequestration, storage, and utilization. However, the inherently slow kinetics of hydrate nucleation and growth limit their practical application. This study explores the use of various nanobubbles (NBs), including hydrogen, nitrogen, oxygen, and carbon dioxide, as stable, nanoscale gas cavities that act as novel promoters to enhance CO₂ hydrate formation, using molecular dynamics (MD) simulations. The results demonstrate that under optimal thermodynamic conditions, the presence of NBs significantly enhances hydrate formation. This enhancement is attributed to the hydrophobic NB surfaces acting as nucleation spots, promoting local concentration gradients and accelerating clathrate formation kinetics, while reducing the likelihood of random nucleation events in the bulk phase. Due to their smaller molecular sizes, hydrogen and nitrogen NBs further facilitate hydrate formation by diffusing into the solution from the NB core. However, lower temperature, as a primary sub-optimal thermal condition, reduce molecular mobility and suppress these mechanisms, thereby hindering hydrate growth. At elevated pressures, NBs exhibit a dual role, both promoting and inhibiting hydrate formation, and the comparison with non-nanobubbled samples reveals a pressure-dependent shift in the dominant nucleation mechanism from NB-induced interfacial ordering to bulk-phase interactions.

由于人为排放导致大气中二氧化碳的加速上升，迫切需要采取减缓战略。在碳捕集与封存（CCS）技术中，以二氧化碳水合物为基础的方法为有效的封存、储存和利用提供了一条有前途的途径。然而，固有的水合物成核和生长缓慢的动力学限制了它们的实际应用。本研究利用分子动力学（MD）模拟，探索了各种纳米气泡（NBs）的使用，包括氢、氮、氧和二氧化碳，作为稳定的纳米级气腔，作为促进CO₂水合物形成的新型促进剂。结果表明，在最佳热力学条件下，NBs的存在显著促进了水合物的形成。这种增强归因于疏水NB表面作为成核点，促进局部浓度梯度和加速笼形物形成动力学，同时减少了体相中随机成核事件的可能性。由于其较小的分子尺寸，氢和氮NB通过从NB核心扩散到溶液中进一步促进水合物的形成。然而，较低的温度作为主要的次优热条件，降低了分子迁移率，抑制了这些机制，从而阻碍了水合物的生长。在高压下，NBs表现出促进和抑制水合物形成的双重作用，与非纳米气泡样品的比较揭示了主要成核机制的压力依赖性转变，从nb诱导的界面有序到体相相互作用。

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