Soft Matter最新文献_第4页

Preparation of polydopamine nanoparticles/polyurethane composites for self-targeted transfer of hydration lubrication films underwater. 聚多巴胺纳米颗粒/聚氨酯复合材料在水下自定向转移水化润滑膜的制备

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-23 DOI: 10.1039/d5sm00130g

Chaobao Wang, Yuyang Xi, Xinqi Zou, Xiuqin Bai, Jiale Chen, Binlu Zhang

引用次数: 0

Unravelling the self-assembly of a novel cationic pseudo-gemini surfactant and its monomeric counterpart: interactions with DNA and BSA in aqueous medium at neutral pH. 揭开一种新型阳离子伪gemini表面活性剂及其单体对应物的自组装：在中性pH水溶液中与DNA和牛血清白蛋白的相互作用。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-20 DOI: 10.1039/d5sm00075k

Homen Dahal, Sachin Soren, Shashi Kumar, Joykrishna Dey

{"title":"Unravelling the self-assembly of a novel cationic pseudo-gemini surfactant and its monomeric counterpart: interactions with DNA and BSA in aqueous medium at neutral pH.","authors":"Homen Dahal, Sachin Soren, Shashi Kumar, Joykrishna Dey","doi":"10.1039/d5sm00075k","DOIUrl":"10.1039/d5sm00075k","url":null,"abstract":"The demand for sustainable, efficient, and easily tunable cationic surfactants is growing rapidly due to their pivotal role in gene therapy, drug delivery, and biotechnology. However, conventional gemini surfactants often require laborious synthesis and lack design flexibility. Here, we introduce a novel pseudo-gemini surfactant system, innovatively constructed through simple non-covalent electrostatic interactions between a hydrophobic tertiary amine and a dibasic acid. This minimalist design approach bypasses traditional synthetic complexity, offering a rapid, modular pathway to functional surfactants. Our findings demonstrate that this new surfactant not only self-assembles into thermodynamically stable structures but also exhibits superior binding affinity to key biomacromolecules like DNA and BSA, as validated by spectroscopy and docking studies. The strong and specific interactions underscore its potential for high-impact applications in biomedicine. This work redefines the design paradigm for cationic surfactants and addresses an urgent need for accessible yet high-performance agents in therapeutic and industrial settings.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144332110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Brownian dynamics simulation of the diffusion of rod-like nanoparticles in polymeric gels. 棒状纳米颗粒在聚合物凝胶中扩散的布朗动力学模拟。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-20 DOI: 10.1039/d5sm00195a

Mohammad-Reza Rokhforouz, Don D Sin, Sarah Hedtrich, James J Feng

{"title":"Brownian dynamics simulation of the diffusion of rod-like nanoparticles in polymeric gels.","authors":"Mohammad-Reza Rokhforouz, Don D Sin, Sarah Hedtrich, James J Feng","doi":"10.1039/d5sm00195a","DOIUrl":"10.1039/d5sm00195a","url":null,"abstract":"Rod-like nanoparticles (RNPs) have been shown to diffuse faster than spherical ones in polymeric hydrogels, but the underlying physics is not well understood. We develop a 3D Brownian dynamics model to investigate this phenomenon, representing the gel as a random network of rigid fibers in water and incorporating both steric repulsion and adhesive interactions. In non-adhesive gels, RNP diffusivity increases monotonically with the aspect ratio while its hydrodynamic diameter is kept constant, in agreement with the predictions of an obstruction scaling (OS) model. However, our model predicts a much higher diffusivity than the OS model, by up to 5 times for higher aspect ratios. To rationalize this discrepancy, we demonstrate that RNPs experience a skewed pore-size distribution in favor of the larger pores; they spend more time in coarser regions of the gel than in denser regions. Moreover, the RNPs execute a meandering motion in the coarser regions with pronounced rotational and transverse diffusion. In contrast, in denser regions, restricted rotation results in predominantly longitudinal diffusion. This anisotropy in diffusion further elevates the translational diffusivity of RNPs. Our model also reveals a competition between the steric and adhesive interactions, where steric repulsion limits access to adhesion sites, and produces a diffusivity intermediate between the purely steric and purely adhesive cases. Overall, our results show an even greater advantage for RNPs, in terms of rapid diffusion in hydrogels, than previously anticipated by using the OS model.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144332105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Unraveling molecular mechanisms of aging dynamics in the Kob-Andersen model: the role of free volume. 在kobb - andersen模型中揭示老化动力学的分子机制：自由体积的作用。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-20 DOI: 10.1039/d5sm00447k

Yifan Yang, Yuyuan Lu, Yaozhang Yang, Xia Wang, Lijia An

引用次数: 0

Curvature-dependent propulsion of elastic flagella. 弹性鞭毛的曲率依赖推进。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-19 DOI: 10.1039/d4sm01548g

Taylor E Greenwood, Luis Felipe Córdoba, Jian Teng, Saebom Lee, Genevieve Dare, Ebru Demir, On Shun Pak, Yong Lin Kong

{"title":"Curvature-dependent propulsion of elastic flagella.","authors":"Taylor E Greenwood, Luis Felipe Córdoba, Jian Teng, Saebom Lee, Genevieve Dare, Ebru Demir, On Shun Pak, Yong Lin Kong","doi":"10.1039/d4sm01548g","DOIUrl":"https://doi.org/10.1039/d4sm01548g","url":null,"abstract":"Soft robotic swimmers that can mimic the flagella-powered locomotion of micro-organisms are of significant interest in a broad range of applications. However, realising micro-organisms' dexterity in soft robots remains challenging without an effective mechanism to achieve bidirectional propulsion in low Reynolds numbers. Here, inspired by recent theoretical studies that suggest the possibility of intrinsically curved elastic flagella to achieve bidirectional propulsion, we experimentally investigate the propulsion behaviour of elastic artificial flagella with uniform intrinsic curvature, actuated by transverse oscillations at Re < 0.1. Our results reveal that the flagella's curvature influences the propulsion direction and magnitude, suggesting a transition between positive and negative propulsion when the flagella's central angle in the stress-free state (θ0) is between 60° and 90° at Sp = 1.5 and 1.8. We also investigate the relationship between the propulsion force and flagella oscillation with numerical simulations. These findings suggest the potential of on-demand curvature modulation during active oscillation to achieve bidirectional propulsion, enhancing the dexterity in flagella-driven artificial swimmers for a broad range of applications in microscale systems.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Interpretable machine-learning enhanced parametrization methodology for Pluronics-water mixtures in DPD simulations. DPD模拟中Pluronics-water混合物的可解释机器学习增强参数化方法。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-19 DOI: 10.1039/d5sm00291e

Nunzia Lauriello, Deekshith Naidu Ponnana, Zhan Ma, Karel Šindelka, Antonio Buffo, Gianluca Boccardo, Daniele Marchisio, Wenxiao Pan

{"title":"Interpretable machine-learning enhanced parametrization methodology for Pluronics-water mixtures in DPD simulations.","authors":"Nunzia Lauriello, Deekshith Naidu Ponnana, Zhan Ma, Karel Šindelka, Antonio Buffo, Gianluca Boccardo, Daniele Marchisio, Wenxiao Pan","doi":"10.1039/d5sm00291e","DOIUrl":"https://doi.org/10.1039/d5sm00291e","url":null,"abstract":"Dissipative particle dynamics (DPD) is an incredibly powerful tool for simulating the behavior of structured fluids. However, identifying the appropriate model parameters to accurately replicate physical properties remains a challenge. This study showcases the benefits of integrating machine learning techniques into the top-down parameterization of Pluronic systems. The proposed workflow outlines a data-driven approach to accurately determine model parameters tailored to various Pluronic systems. Gaussian process regression (GPR)-based surrogate models effectively replicate the results of DPD simulations, delivering faster responses that streamline parameter optimization and enable the calibration of Pluronic systems against experimental data. Although DPD simulations provide valuable insight, their high computational cost, due to extensive simulations and post-processing, presents a challenge. The GPR-based surrogate model addresses this by modeling the relationships between input parameters and output properties. SHAP (SHapley additive exPlanations) analysis enhances model interpretability, providing deeper insights into the relationships and causal mechanisms between the input parameters and the predicted properties. The combination of GPR and SHAP analysis provides an interpretable machine learning approach, enabling a more efficient optimization process and reducing the need for exhaustive simulations. This work lays a foundation for generalizing the parameterization process across Pluronic systems and conditions, such as varying temperatures, by incorporating additional DPD model input parameters.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323911","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

SANS and rheology of elongated SDS-DDAO mixed micelles near the phase boundary. 延长SDS-DDAO混合胶束在相边界附近的SANS和流变性。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-18 DOI: 10.1039/d5sm00437c

Luis M G Torquato, Gunjan Tyagi, Zain Ahmad, Liva Donina, Najet Mahmoudi, Rebecca Fong, Paul F Luckham, João T Cabral

{"title":"SANS and rheology of elongated SDS-DDAO mixed micelles near the phase boundary.","authors":"Luis M G Torquato, Gunjan Tyagi, Zain Ahmad, Liva Donina, Najet Mahmoudi, Rebecca Fong, Paul F Luckham, João T Cabral","doi":"10.1039/d5sm00437c","DOIUrl":"https://doi.org/10.1039/d5sm00437c","url":null,"abstract":"We examine the micellar phase of sodium dodecyl sulphate (SDS) and N,N-dimethyldodecylamine N-oxide (DDAO) in water, a synergistic anionic/amphoteric mixed surfactant system, in the vicinity of the phase boundary, employing small angle neutron scattering (SANS) and rheology. Specifically, we investigate the role of the SDS : DDAO mixing ratio at a fixed concentration at room temperature. While neat SDS and DDAO form near-spherical micelles with radius ≈20 Å, these elongate into prolates with ≈90 Å polar axis, at intermediate 60-70% mol DDAO ratios. Micellar charge remains largely invariant with a surfactant ratio up to ≤80% DDAO, decreasing thereafter towards uncharged, neat DDAO, except for a large increase in charge, and up to 4 orders of magnitude in solution viscosity (from ≈1 to in excess of 104 mPa s), accompanied by scattering anisotropy, at those intermediate ratios and in 500 mM solutions. A strong correlation is found between solution viscosity and micellar dimensions (and structure factor peak) in the vicinity of the phase boundary.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144315613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Oscillatory flow improves hydrodynamic ordering of soft suspensions in rectangular channels. 振荡流动改善了矩形通道中软悬浮液的水动力有序性。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-18 DOI: 10.1039/d5sm00422e

Paul C Millett

{"title":"Oscillatory flow improves hydrodynamic ordering of soft suspensions in rectangular channels.","authors":"Paul C Millett","doi":"10.1039/d5sm00422e","DOIUrl":"https://doi.org/10.1039/d5sm00422e","url":null,"abstract":"A computational study is presented that examines the hydrodynamic ordering of soft-particle suspensions within rectangular channels undergoing both steady and oscillatory flow. In these conditions, particles assemble into one-dimensional train-like configurations aligned in the flow direction. The results indicate that oscillatory flow facilitates a significant improvement in the ordering process, particularly for the assembly of multiple side-by-side trains within the channel. Several key parameters are systematically varied, including the Wolmersley number (Wo) representing the oscillatory frequency, the capillary number (Ca) representing the particle deformability, and the particle volume fraction (ϕ). It is found that optimal ordering occurs for a particular range of Wo number, and that this range is dependent on Ca. Finally, polydisperse suspensions are also considered, whereby dispersity in the particle size is varied. The simulations reveal that oscillatory flow is more robust (relative to steady flow) for ordering polydisperse suspensions into side-by-side train structures. This study provides an alternative strategy for reliably ordering biological cells, vesicles, droplets, or other deformable particles into train-like configurations without the use of flow-focusing fluidic channel features.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323912","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Capillary-induced adhesive contact dynamics determines dissipation and flow structure in wetted hydrogel packings. 毛细管诱导的黏着接触动力学决定了湿凝胶填料的耗散和流动结构。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-17 DOI: 10.1039/d5sm00221d

Zohreh Farmani, Jing Wang, Ralf Stannarius, Joshua A Dijksman

{"title":"Capillary-induced adhesive contact dynamics determines dissipation and flow structure in wetted hydrogel packings.","authors":"Zohreh Farmani, Jing Wang, Ralf Stannarius, Joshua A Dijksman","doi":"10.1039/d5sm00221d","DOIUrl":"https://doi.org/10.1039/d5sm00221d","url":null,"abstract":"The bulk response of a granular material is strongly influenced by particle and contact properties, such as friction coefficients, particle softness, lubrication on the contact scale and adhesion between particles. This study explores the bulk flow of wetted hydrogel particles, which are soft but also weakly adhesive due to capillary bridges. This simplified granular material with minimal contact friction reveals key insights in the role of capillary stresses on the macroscopic flow. At the micro-scale, we demonstrate a direct correlation between relative humidity (RH) and liquid bridge size between two wetted hydrogel spheres, with an average rupture distance increasing with humidity. On the macro scale, the wetted hydrogel sphere packings show remarkable flow dissipation and flow behavior in the split-bottom shear cell. We retrieve flow fields of the hydrogel packing with magnetic resonance imaging and measure flow resistance with a rheometric technique. The shear bands for the adhesive hydrogels are much narrower than for dry grain flows. The change in flow resistance due to a change in filling height can be interpreted with a minimization argument, indicating that the flow dissipation is set entirely by the capillary bridge stress: the capillary stress at all filling heights dominates the gravitational stress. We confirm this view by exposing the flowing packing to an external pressure. Beyond a confining stress of 250 Pa, the shear bands become significantly thinner, approaching some plateau at 360 Pa. This underscores the importance of understanding micro-scale interactions in controlling macroscopic hydrogel particle packing behavior.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144309227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Micromechanical modelling of cellulose hydrogel composites based on coarse-grained molecular dynamics. 基于粗粒度分子动力学的纤维素水凝胶复合材料微观力学建模。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-17 DOI: 10.1039/d4sm01488j

Mauricio R Bonilla, Sridhar K Kannam, Matthew T Downton, Monika S Doblin, Antony Bacic, Michael J Gidley, Jason R Stokes

{"title":"Micromechanical modelling of cellulose hydrogel composites based on coarse-grained molecular dynamics.","authors":"Mauricio R Bonilla, Sridhar K Kannam, Matthew T Downton, Monika S Doblin, Antony Bacic, Michael J Gidley, Jason R Stokes","doi":"10.1039/d4sm01488j","DOIUrl":"https://doi.org/10.1039/d4sm01488j","url":null,"abstract":"The mechanical response and structure of cellulose hydrogel composites (CHCs) are modelled as cellulose microfibrils using a bead-spring coarse-graining approach. Our results demonstrate that varying the adhesive contact energy between the flexible chains, as well as the number of contacts and structural anisotropy, significantly impacts the mechanical response of the network structure under tensile forces. Specifically, decreasing the contact energy and increasing its range is sufficient to increase the network's extensibility while decreasing its overall modulus. This key finding aligns qualitatively with experiments where the inclusion of polysaccharides in bacterial cellulose-based CHCs had an analogous effect. We hypothesise that polysaccharides, including hemicelluloses, facilitate alignment under strain by increasing the range (\"softening\") of the contact forces between microfibrils. Conversely, their absence results in \"hard\" contacts between microfibrils that are more energetic and can only act over short distances. In contrast to finite element models for CHCs, this coarse-grained approach incorporates non-permanent contacts between flexible microfibrils that permits structural rearrangement of the network in response to deformation, whereby controlling the density and proportion of long- and short- range contact forces suffice to qualitatively describe experiments. Controlling interactions between microfibrils thus provides a lever for designing CHCs with specific mechanical properties for various applications. Additionally, we suggest that plants naturally tune these variables in plant cell development to balance wall rigidity and extensibility.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144309228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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