Colloids and Surfaces A: Physicochemical and Engineering Aspects最新文献_第3页

Insight into structural control and enhanced stability of boron nanosphere reinforced PAM/HAN hydrogels 硼纳米球增强PAM/HAN水凝胶的结构控制及稳定性研究

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139731

Shideng Yuan , Fengmin Li , Lingyu Su , Xuxue Zhang , Shiling Yuan

The safety, stability, and overall performance of hydroxylammonium nitrate (HAN)-based gel propellants were crucial for their application in rocket systems. However, HAN, as a high-energy ionic liquid, posed significant safety and storage challenges, further complicated by the common issue of difficult ignition in traditional gel propellants. We employed molecular dynamics (MD) simulations to investigate the microstructural formation mechanism, dynamic properties, and mechanical stability of B-nanosphere-enhanced PAM(polyacrylamide)/HAN hydrogels. Our findings demonstrated that the B nanosphere acted as a structural core, enhancing PAM cross-linking and suppressing particle aggregation. Increasing the boron content significantly raised viscosity and lowered the diffusion rate of energetic species, thereby intrinsically improving safety and storage characteristics. Interfacial analysis confirmed that the B surface enhanced the hydrogen-bond network between HAN ions, boosting energy density and combustion performance, which helped mitigate ignition difficulties. Furthermore, stretching simulations confirmed that the nanoparticle network hydrogel (NNH) entanglement mode provided superior mechanical stability compared to the nanocomposite (NC) mode. These results offered microscopic guidance for designing safer, more stable, and higher-performance energetic propellants.

硝酸羟铵（HAN）凝胶推进剂的安全性、稳定性和综合性能对其在火箭系统中的应用至关重要。然而，HAN作为一种高能离子液体，对安全性和储存提出了重大挑战，而传统凝胶推进剂普遍存在点火困难的问题使其进一步复杂化。采用分子动力学（MD）模拟研究了b纳米球增强PAM /HAN水凝胶的微观结构形成机制、动力学性能和力学稳定性。我们的研究结果表明，B纳米球作为结构核心，增强PAM交联并抑制颗粒聚集。硼含量的增加显著提高了含能物质的粘度，降低了含能物质的扩散速率，从而从本质上改善了安全性和储存特性。界面分析证实，B表面增强了HAN离子之间的氢键网络，提高了能量密度和燃烧性能，有助于减轻点火困难。此外，拉伸模拟证实，纳米颗粒网络水凝胶（NNH）纠缠模式比纳米复合材料（NC）模式具有更好的机械稳定性。这些结果为设计更安全、更稳定、性能更高的高能推进剂提供了微观指导。

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引用次数: 0

Synergistically hydrophobic-cationic rough silica nanoparticles for enhancing wellbore stability via suppressing rock water imbibition 协同疏水-阳离子粗二氧化硅纳米颗粒，通过抑制岩石水吸积来提高井筒稳定性

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139746

Juan He , Kaihe Lv , Xianbin Huang , Jinsheng Sun , Han Jia , Yabin Wang

To address wellbore instability arising from the spontaneous water imbibition of rocks in water-based drilling fluids, hydrophobic-cationic rough silica nanoparticles (HRSN) are prepared through a one-step synthesis. SEM, EDS mapping, FTIR, TG, and XPS analyses verify the successful preparation of HRSN. Wettability tests reveal that HRSN increases the contact angles of sandstone and shale surfaces to 154.0° and 124.1°, respectively, achieving a distinct shift from hydrophilic to hydrophobic surfaces. Rheology and filtration evaluations indicate that HRSN exerts negligible effects on fluid rheology while slightly lowering API fluid loss. Capillary rise experiments demonstrate that 0.5 % HRSN suppresses the rising height to −1.08, −1.09, and −1.00 cm for capillaries with inner diameters of 0.3 mm, 0.5 mm, and 1.0 mm, respectively. Core spontaneous imbibition experiments show that 0.5 % HRSN decreases the total mass of imbibed water in shale by 48.1 % and lowers the initial absorption rate to 52 % of that of untreated shale. The linear expansion and rolling recovery rates of 0.5 % HRSN are 37.6 % and 68.5 %, respectively. AFM measurements and three-dimensional ultra-depth digital microscope observations demonstrate that HRSN generates nano/micro-scale rough structures on the filter cake and rock surfaces, thereby strengthening surface hydrophobicity. Molecular dynamics simulations reveal that HRSN, through the synergistic interactions of hydrophobic chains and cationic functionalities, establishes a stable adsorption layer on montmorillonite surfaces, effectively restraining interfacial water aggregation and invasion. Overall, HRSN exhibits remarkable water inhibition performance even at low dosages, serving as a viable solution for strengthening the stability of wellbores in water-based drilling fluids.

为了解决水基钻井液中岩石自发吸水引起的井筒不稳定性问题，通过一步合成制备了疏水性阳离子粗粒二氧化硅纳米颗粒（HRSN）。SEM， EDS， FTIR， TG和XPS分析验证了HRSN的成功制备。润湿性测试表明，HRSN使砂岩和页岩表面的接触角分别增加到154.0°和124.1°，实现了从亲水性表面到疏水性表面的明显转变。流变学和过滤评价表明，HRSN对流体流变学的影响可以忽略不计，而略微降低了API的滤失。毛细管上升实验表明，对于内径为0.3 mm、0.5 mm和1.0 mm的毛细管，0.5 % HRSN对上升高度的抑制作用分别为- 1.08、- 1.09和- 1.00 cm。岩心自发渗吸实验表明，0.5 % HRSN使页岩吸水总质量降低48.1 %，初始吸收率降至未处理页岩的52 %。0.5 % HRSN的线性膨胀率和滚动回收率分别为37.6 %和68.5 %。AFM测量和三维超深度数码显微镜观察表明，HRSN在滤饼和岩石表面产生纳米/微米尺度的粗糙结构，从而增强了表面疏水性。分子动力学模拟表明，HRSN通过疏水链和阳离子官能团的协同作用，在蒙脱土表面建立了稳定的吸附层，有效抑制了界面水的聚集和侵入。总体而言，即使在低剂量下，HRSN也表现出出色的阻水性能，是增强水基钻井液中井筒稳定性的可行解决方案。

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引用次数: 0

A light-activatable CO-releasing hydrogel with synergistic antibacterial activity promotes infected wound healing 具有协同抗菌活性的光活化共释放水凝胶促进感染伤口愈合

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139723

Jing Sun , Zhihao Huang , Jiajia Zhao , Yunfei Wang , Shuangshuang Gong , Chao Zhang , Sen Liu , Hao Zhang , Wei Ye

Bacterial colonization and secondary infection are critical concerns in impaired skin, necessitating advanced therapeutic approaches. Consequently, the development of wound dressings integrated with robust antibacterial and anti-inflammatory functionalities has emerged as a promising direction for the management of severe skin infections. In this study, we developed a biosafe nanocomposite hydrogel capable of precise carbon monoxide (CO) release under red light irradiation for wound therapy. The hydrogel was constructed by incorporating multifunctional Ag/Ag₃PO₄-doped porous graphitic carbon nitride (AgPCN) nanoparticles, surface-modified with polyethyleneimine (PEI) to enhance CO₂ adsorption (forming AgPCN@PEI@CO₂), into a chitosan matrix (denoted as APC-CS). Under 630 nm light exposure, AgPCN exhibits dual photothermal and photocatalytic functions. The photothermal effect induces localized heating, triggering the thermal desorption of CO₂ from PEI, while its photocatalytic activity concurrently reduces the released CO₂ to CO. This synergistic mechanism enables precise spatiotemporal control over CO release by adjusting irradiation parameters and nanoparticle doping levels. The APC-CS hydrogel demonstrates potent synergistic antibacterial activity through combined photothermal sterilization and CO-mediated antibacterial action. The nanocomposite hydrogel demonstrates robust multimodal anti-inflammatory and antibacterial efficacy, along with excellent biocompatibility, thereby significantly accelerating wound healing. This study presents a novel and controllable platform for CO delivery, underscoring its considerable potential for wound-dressing applications.

细菌定植和继发感染是受损皮肤的关键问题，需要先进的治疗方法。因此，开发具有强大抗菌和抗炎功能的伤口敷料已成为治疗严重皮肤感染的一个有希望的方向。在这项研究中，我们开发了一种生物安全的纳米复合水凝胶，能够在红光照射下精确释放一氧化碳（CO），用于伤口治疗。该水凝胶是通过将多功能Ag/ ag3po4掺杂的多孔石墨氮化碳（AgPCN）纳米颗粒，表面用聚乙烯亚胺（PEI）修饰以增强CO2吸附（形成AgPCN@PEI@CO2），加入壳聚糖基体（APC-CS）中构建而成的。在630 nm光照射下，AgPCN表现出光热和光催化双重功能。光热效应诱导局部加热，触发PEI对CO2的热解吸，而其光催化活性同时将释放的CO2还原为CO。这种协同机制可以通过调节辐照参数和纳米颗粒掺杂水平来精确控制CO的时空释放。APC-CS水凝胶通过光热杀菌和co介导的抗菌作用显示出强大的协同抗菌活性。纳米复合水凝胶具有强大的多模态抗炎和抗菌功效，以及良好的生物相容性，从而显著加速伤口愈合。本研究提出了一种新颖可控的一氧化碳输送平台，强调了其在伤口敷料应用中的巨大潜力。

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引用次数: 0

Sodium alginate-induced interfacial assembly for constructing superhydrophilic polymer membranes with enhanced antifouling and photo-Fenton self-cleaning performance 海藻酸钠诱导的界面组装用于构建具有增强防污和光芬顿自清洁性能的超亲水性聚合物膜

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139728

Shiwei Tian , Jiayu Zhang , Yaqi Zhang , Suling Hu , Zhenzhen Guo , Mingjian Luo , Dandan Yuan , Shixuan Xin , Shan Qiu , Guoliang Mao

Membrane fouling remains a major obstacle limiting the practical application of polymer membranes in separation processes. Herein, a sodium alginate-induced stepwise interfacial assembly strategy was developed under mild aqueous conditions to impart the membrane surface with superhydrophilicity and photo-Fenton self-cleaning capability. Unlike conventional hydrothermal or vacuum-assisted self-assembly routes, this approach enables in-situ Prussian Blue (PB) growth on the alginate-functionalized surface, producing a uniform and robust functional interface. The resulting membranes exhibited superhydrophilicity in air and under-water superoleophobicity, with under-water oil contact angles above 150.3°. Under a transmembrane pressure of 0.1 MPa, the optimized membrane exhibited a high permeate flux of 3311.3 L m⁻² h⁻¹ bar⁻¹ and an oil rejection efficiency of 98.6 % during the separation of petroleum ether-in-water emulsions. Benefiting from the interfacial photo-Fenton activity of PB, the membranes effectively removed organic contaminants and restored 91.7 % of their initial flux after self-cleaning. This work demonstrates a mild and controllable interfacial assembly strategy for constructing photo-Fenton-active surfaces with integrated antifouling and self-cleaning functionalities.

膜污染仍然是限制聚合物膜在分离过程中实际应用的主要障碍。在温和的水环境下，采用海藻酸钠诱导的逐步界面组装策略，使膜表面具有超亲水性和光- fenton自清洁能力。与传统的水热或真空辅助自组装路线不同，这种方法可以在海藻酸盐功能化的表面上原位生长普鲁士蓝（PB），产生均匀而坚固的功能界面。制备的膜在空气中具有超亲水性，在水下具有超疏油性，水下油接触角大于150.3°。在0.1 MPa的跨膜压力下，优化后的膜具有3311.3 L m−2 h−1 bar−1的高渗透通量和98.6 %的脱油效率。利用PB的界面光- fenton活性，膜能有效去除有机污染物，自清洁后恢复其初始通量91.7 %。这项工作展示了一种温和和可控的界面组装策略，用于构建具有综合防污和自清洁功能的光fenton活性表面。

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引用次数: 0

Escin solutions: Effects of pH and electrolytes on their behavior Escin溶液：pH值和电解质对其行为的影响

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139730

Fatmegyul Mustan , Petar Borisov , Zlatina Mitrinova , Slavka Tcholakova

Escin is a triterpenoid saponin with one carboxyl group which is non-ionized at pH < 4.7 and becomes ionized at pH > 4.7. The major aim of the current study is to determine how the electrolyte concentration affects the properties of concentrated escin solutions (5 wt% and 10 wt%) at pHs of 4, 6, and 8. Ionized escin molecules at pH > 4.7 form charged micelles that repel one another when there is no added electrolyte and solutions remain clear and stable for more than a month. Lowering the pH to 4 leads to formation of uncharged micelles. These micelles attract each other and form inter-micellar hydrogen bonds, which enable formation of micrometer aggregates that cause turbidity and phase separation. The addition of background electrolytes to the solutions at pHs of 6 and 8 screens the electrostatic repulsion between micelles, causing partial aggregation of the micelles and gelation of solutions. As the salt concentration increases, the viscosity of the escin solution also increases, reaching a maximum—similar to the behavior observed with conventional surfactants. However, the mechanism behind this viscosity maximum is different. In solutions of conventional surfactants, the maximum is due to the formation of worm-like micelles, whereas the maximum for escin solutions is due to formation of a network of escin aggregates that imparts yield stress and elasticity to the solution. These dispersions remain stable for at least one month at room temperature and can be used as cosmetic and detergent formulations.

叶esin是一种具有一个羧基的三萜皂苷，在pH <； 4.7时不电离，在pH >； 4.7时电离。当前研究的主要目的是确定在ph值为4、6和8时，电解质浓度如何影响浓缩escin溶液（5 wt%和10 wt%）的性质。在pH >； 4.7的情况下，电离的叶香素分子形成带电的胶束，在没有添加电解质的情况下相互排斥，溶液在一个多月的时间内保持透明和稳定。将pH值降低到4会形成不带电的胶束。这些胶束相互吸引并形成胶束间的氢键，从而形成微米级的聚集体，从而导致浑浊和相分离。在ph值为6和8的溶液中加入背景电解质，屏蔽了胶束之间的静电排斥，导致胶束部分聚集和溶液凝胶化。随着盐浓度的增加，叶磷脂溶液的粘度也会增加，达到最大值，这与传统表面活性剂的行为相似。然而，这种粘度最大值背后的机制是不同的。在常规表面活性剂的溶液中，最大的是由于形成了蠕虫状胶束，而在escin溶液中，最大的是由于形成了escin聚集体网络，使溶液具有屈服应力和弹性。这些分散体在室温下保持稳定至少一个月，可以用作化妆品和洗涤剂配方。

{"title":"Escin solutions: Effects of pH and electrolytes on their behavior","authors":"Fatmegyul Mustan , Petar Borisov , Zlatina Mitrinova , Slavka Tcholakova","doi":"10.1016/j.colsurfa.2026.139730","DOIUrl":"10.1016/j.colsurfa.2026.139730","url":null,"abstract":"<div><div>Escin is a triterpenoid saponin with one carboxyl group which is non-ionized at pH < 4.7 and becomes ionized at pH > 4.7. The major aim of the current study is to determine how the electrolyte concentration affects the properties of concentrated escin solutions (5 wt% and 10 wt%) at pHs of 4, 6, and 8. Ionized escin molecules at pH > 4.7 form charged micelles that repel one another when there is no added electrolyte and solutions remain clear and stable for more than a month. Lowering the pH to 4 leads to formation of uncharged micelles. These micelles attract each other and form inter-micellar hydrogen bonds, which enable formation of micrometer aggregates that cause turbidity and phase separation. The addition of background electrolytes to the solutions at pHs of 6 and 8 screens the electrostatic repulsion between micelles, causing partial aggregation of the micelles and gelation of solutions. As the salt concentration increases, the viscosity of the escin solution also increases, reaching a maximum—similar to the behavior observed with conventional surfactants. However, the mechanism behind this viscosity maximum is different. In solutions of conventional surfactants, the maximum is due to the formation of worm-like micelles, whereas the maximum for escin solutions is due to formation of a network of escin aggregates that imparts yield stress and elasticity to the solution. These dispersions remain stable for at least one month at room temperature and can be used as cosmetic and detergent formulations.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"737 ","pages":"Article 139730"},"PeriodicalIF":5.4,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nanostructurally enhanced hydrophilic/underwater superoleophobic membrane with anisotropic pore for oil-water separation 纳米结构增强的具有各向异性孔的亲水/水下超疏油膜用于油水分离

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139718

Xingqi Shao , Kai Wu , Jicheng Xu , Yan Jiang , Xuejie Yue , Yilmaz Yurekli , Yuting Dai , Tao Zhang , Dongya Yang , Fengxian Qiu

In the context of accelerated industrial growth, a multifaceted array of challenges and opportunities is emerging, with oil-water separation emerging as a particularly pressing problem that demands urgent attention. In recent years, considerable effort has been dedicated by researchers to address this dilemma. However, existing methods for achieving oil-water separation have consistently fallen short of expectations. This work utilizes the cellulose present in wood to fabricate a regenerated cellulose wood membrane. The pore structure is then reinforced using polyvinyl alcohol (PVA) and tannic acid (TA), forming the PVA/TA@regenerated cellulose wood membrane. The membrane exhibits hydrophilicity and underwater superoleophobic properties; and can enhance stability and improve separation efficiency. The resulting membrane displays exceptional separation performance, achieving a separation flux of 2823 L·m⁻²·h⁻¹ with a separation efficiency of 99.8 %. This work provides a new method of fabricating a rough wood template offers an innovative strategy for producing superhydrophilic/underwater superoleophobic membranes, which show great potential for applications in oil/water separation.

在工业加速发展的背景下，多方面的挑战和机遇正在出现，油水分离成为一个特别紧迫的问题，需要迫切关注。近年来，研究人员付出了相当大的努力来解决这一难题。然而，现有的油水分离方法一直未能达到预期效果。这项工作利用纤维素存在于木材制造再生纤维素木膜。然后用聚乙烯醇（PVA）和单宁酸（TA）加固孔隙结构，形成PVA/TA@regenerated纤维素木膜。膜具有亲水性和水下超疏油性能；并能增强稳定性，提高分离效率。该膜具有优异的分离性能，分离通量为2823 L·m−2·h−1，分离效率为99.8 %。该研究提供了一种制备粗木模板的新方法，为制备超亲水/水下超疏油膜提供了一种创新策略，在油水分离中具有很大的应用潜力。

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引用次数: 0

Impact of N-P flame retardants on PET fabric's fire safety: Combustion resistance and melt-dripping suppression N-P阻燃剂对PET织物防火安全性的影响：阻燃性和熔滴抑制

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139642

Tianjun Luo , Xibao Zhang , Jie Chen , Mingqi Gu , Yong Hu , Chunyan Hu , Baojiang Liu

This study synthesized a novel N-P flame retardant via the Mannich reaction and applied it in combination with hydrolyzed KH-570 silica sol for polyester fabric finishing. In contrast to conventional methods, an innovative synthesis route was adopted that eliminates complex post-treatment steps, allowing the direct use of the reaction mixture as the flame retardant. By varying the number of padding cycles, different add-on levels were achieved, significantly simplifying the preparation process. The successful synthesis of the flame retardant and its effective deposition on the fabric were confirmed through FT-IR, XPS, and SEM-EDS analyses. Performance evaluations demonstrated a remarkable increase in the limiting oxygen index from 21.2 % to 32.5 %, while vertical burning tests confirmed self-extinguishing behavior with no dripping. Cone calorimetry analysis revealed a significant reduction in the peak heat release rate from 139.84 kW/m² to 67.04 kW/m². The study demonstrates that the system operates through a synergistic mechanism: the N-P components contribute to gas-phase radical quenching and catalytic char formation, while the Si component enhances the mechanical strength of the char layer. This combination results in highly efficient flame retardancy and excellent anti-dripping performance, offering an effective and simplified approach for flame-retardant finishing of polyester fabrics.

通过曼尼希反应合成了一种新型N-P阻燃剂，并与水解KH-570硅溶胶结合应用于涤纶织物整理。与传统方法相比，采用了一种创新的合成路线，省去了复杂的后处理步骤，可以直接使用反应混合物作为阻燃剂。通过改变填充周期的次数，可以实现不同的附加水平，大大简化了制备过程。通过FT-IR、XPS和SEM-EDS分析，证实了阻燃剂的成功合成及其在织物上的有效沉积。性能评估表明，极限氧指数从21.2 %显著提高到32.5 %，而垂直燃烧测试证实了无滴水的自熄行为。锥量热分析显示，峰值热释放率从139.84 kW/m²显著降低到67.04 kW/m²。研究表明，该体系是通过协同机制运行的：N-P组分有助于气相自由基猝灭和催化炭的形成，而Si组分则增强了炭层的机械强度。这种组合具有高效的阻燃性和优异的防滴性能，为涤纶织物的阻燃整理提供了一种有效的简化方法。

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引用次数: 0

Insight into the mass transport characteristics at the vapor-liquid interface of methane: A molecular dynamics study 甲烷气液界面质量输运特性的分子动力学研究

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139734

Dan Guo , Pan Zhang , Lihui Ma , Xuewen Cao , Xiaodong Dai , Haoxu Zhang , Jiang Bian

The vapor-liquid phase transition is closely related to the interfacial structure and mass transfer properties at the liquid-vapor interface. However, a microscopic understanding of this phenomenon is still lacking. In this study, the interfacial structure and transport properties of the methane system were investigated by molecular dynamics (MD) simulations, and the microscopic growth mechanism of condensation nuclei was explored. The results indicate that the statistical analysis of interfacial collision events can effectively distinguish interfacial reflection molecules, condensation molecules, and re-evaporation molecules. Within the temperature range of 112–156 K, the characteristic time for molecular reflection differs significantly from that of re-evaporation, with a discrepancy of about 1–2 orders of magnitude. Besides, this disparity gradually diminishes as the surface temperature increases. The velocity distributions of the three molecules at the interface obey the Maxwell-Boltzmann velocity distribution, while deviating significantly in the direction perpendicular to the interface. Additionally, gas molecules with higher kinetic energy are more likely to penetrate the interfacial region, where they undergo multiple repeated collisions, thus increasing the probability of condensation events. At the early stage of cluster growth relying on monomer-cluster collisions, temperature is a critical factor influencing the growth rate of clusters.

气-液相变与界面结构和液-气界面处的传质特性密切相关。然而，对这一现象的微观理解仍然缺乏。通过分子动力学（MD）模拟研究了甲烷体系的界面结构和输运性质，探讨了缩聚核的微观生长机制。结果表明，界面碰撞事件的统计分析可以有效区分界面反射分子、冷凝分子和再蒸发分子。在112-156 K的温度范围内，分子反射的特征时间与再蒸发的特征时间存在显著差异，差异约为1-2个数量级。此外，这种差异随着表面温度的升高而逐渐减小。三个分子在界面处的速度分布服从麦克斯韦-玻尔兹曼速度分布，而在垂直于界面的方向上有明显的偏离。此外，具有较高动能的气体分子更容易穿透界面区域，在界面区域进行多次重复碰撞，从而增加了冷凝事件的概率。在依赖单体碰撞的星团生长初期，温度是影响星团生长速率的关键因素。

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引用次数: 0

Molecular dynamics simulation of lignite macromolecular model construction and its wettability 褐煤大分子模型构建及其润湿性的分子动力学模拟

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139706

Chao Zhou , Yali Cheng , Budeebazar Avid , Bo Lv , Jun Chen

Lignite is prone to moisture absorption in air due to its abundant oxygen-containing functional groups and complex pore structure. A detailed understanding of its molecular structure is therefore crucial for interpreting dewatering performance and surface wettability. Elemental and industrial analysis, X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), and solid-state ¹³C nuclear magnetic resonance (¹³C NMR) spectroscopy were employed to characterize Mengdong Shengli lignite (SLM). Density functional theory (DFT) and molecular dynamics (MD) simulations were used to validate the lignite model and investigate its surface wettability at the molecular level. The characterization results show that the aromatic and aliphatic carbon contents are 66.84 % and 33.15 %, respectively, with an bridge-to-carbon ratio (X_BP) of 0.2162. Oxygen was primarily present in ether bonds, while nitrogen and sulfur occur primarily as pyridinic nitrogen and thiophene structures, respectively. The molecular formula was determined to be C₁₃₆H₁₂₅O₃₄N. DFT results indicate an optimal simulated density of 1.21 g/cm³, with non-bonding interactions (E_N) being the dominant contributor to macromolecular stability. MD results show good agreement between the simulated and experimental contact-angles, indicating the hydrophilic nature of SLM. The mobility of interfacial water molecules increases continuously with increasing water layer thickness. Analysis of the atomic radial distribution indicates hydrogen bond lengths of approximately 2.05 Å and 1.95 Å between coal and water molecules, suggesting the formation of stable hydrogen-bonded networks at the interface.Theses results contribute to a deeper understanding of coal molecular modeling and wettability behavior.

褐煤具有丰富的含氧官能团和复杂的孔隙结构，在空气中容易吸湿。因此，详细了解其分子结构对于解释脱水性能和表面润湿性至关重要。采用元素分析和工业分析、x射线光电子能谱（XPS）、傅里叶变换红外光谱（FTIR）和固态13C核磁共振（13C NMR）对孟东胜利褐煤（SLM）进行了表征。利用密度泛函理论（DFT）和分子动力学（MD）模拟验证了褐煤模型，并在分子水平上研究了其表面润湿性。表征结果表明，芳烃和脂肪族碳含量分别为66.84 %和33.15 %，桥碳比（XBP）为0.2162。氧主要存在于醚键中，而氮和硫主要分别以吡啶氮和噻吩结构存在。分子式为C136H125O34N。DFT结果表明，最佳模拟密度为1.21 g/cm3，非键相互作用（EN）是影响大分子稳定性的主要因素。MD结果表明，模拟接触角与实验接触角吻合较好，表明了SLM的亲水性。界面水分子的迁移率随着水层厚度的增加而不断增加。原子径向分布分析表明，煤和水分子之间的氢键长度约为2.05 Å和1.95 Å，表明在界面处形成了稳定的氢键网络。这些结果有助于更深入地理解煤的分子模拟和润湿性行为。

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引用次数: 0

Insights into the intrinsic mechanism of the oil-gas miscibility and oil displacement resistance during gas-water alternating flooding: A simulation study 气水交替驱过程中油气混相及驱油阻力内在机理的模拟研究

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Pub Date : 2026-01-27 DOI: 10.1016/j.colsurfa.2026.139726

Yuqi Liu , Chengen Zhao , Zihao Guo , Weiming Wang , Youguo Yan , Lixia Zhou

Gas-water alternating injection (WAG) is one of the methods to improve oil recovery efficiency. It can not only reduce gas channeling but also increase the swept volume, combining the advantages of both water and gas flooding. While the potential microscopic oil displacement mechanism of gas-WAG flooding is scarcely discussed, particularly the relationship between oil–gas miscibility and displacement resistance. This study used molecular dynamics (MD) methods to investigate the oil displacement processes of the gas-WAG flooding. In gas injection stage, our simulation results showed that the oil displacement resistance follows the order F_C₃_H8<F_CO2<F_CH4<F_N2, consequently, the oil displacement efficiency showed a reverse order. These characters came from the different miscibility of oil-gas, which is C₃H₈>CO₂>CH₄>N₂. In addition, we found the gas replace adsorbed oil ability also obey C₃H₈>CO₂>CH₄>N₂. Quantum chemistry calculations of the adsorption behavior among gas, oil and rock surface was discussed in detail. The intermolecular electric interaction revealed the fundamental differences in oil-gas miscibility and oil or gas adsorption feature among the four gas-WAG systems at the molecular scale, providing evidence for our MD simulation results. In the water injection stage, the displacement resistance trend was consistent with the gas injection stage, which was governed by the capillary forces when water entered the the nano pore-throat, and the capillary pressure of four gas-WAG systems was calculated. Our research provides in-deep understanding of the dynamic and microscopic mechanisms of the difference in oil–gas miscibility and adsorbed oil replacement by gas, which control the oil displacement resistance and efficiency, offering certain guidance for deep oil development.

气水交替注是提高采收率的方法之一。它结合了水驱和气驱的优点，既能减少气窜，又能增加扫气量。而对于气- wag驱油潜在的微观驱油机理，特别是油气混相与驱油阻力的关系，研究较少。采用分子动力学（MD）方法研究了气- wag驱油驱油过程。在注气阶段，我们的模拟结果表明，驱油阻力遵循FC3H8<；FCO2<FCH4<；FN2的顺序，因此驱油效率呈现相反的顺序。这些特征来源于不同的油气混相，即C3H8>；CO2>CH4>N2。此外，我们发现气体替代吸附油的能力也服从C3H8>；CO2>CH4>N2。详细讨论了气体、石油和岩石表面吸附行为的量子化学计算。分子间电相互作用揭示了四种气体- wag体系在分子尺度上油气混相和油气吸附特征的根本差异，为我们的MD模拟结果提供了证据。在注水阶段，驱油阻力趋势与注气阶段一致，受水进入纳米孔喉时毛细力的支配，计算了4种气- wag体系的毛细压力。深入认识了油气混相差异和吸附油被气替代控制驱油阻力和驱油效率的动力学和微观机理，对深部油气开发具有一定的指导意义。

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