Soft Matter最新文献_第9页

Comparative molecular dynamics simulation studies of simple and polymerized ionic liquids† 简单和聚合离子液体的分子动力学模拟比较研究。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-09 DOI: 10.1039/D5SM00307E

Arshid Ahmad, Robin Köster, Sebastian Kloth and Michael Vogel

{"title":"Comparative molecular dynamics simulation studies of simple and polymerized ionic liquids†","authors":"Arshid Ahmad, Robin Köster, Sebastian Kloth and Michael Vogel","doi":"10.1039/D5SM00307E","DOIUrl":"10.1039/D5SM00307E","url":null,"abstract":"We perform molecular dynamics simulations to compare the structures and dynamics of a simple and a polymerized ionic liquid. The latter comprises [BF4] anions and [(CH2)6–C3H3N2]25 cations and, hence, the charged imidazolium rings are, unlike in most previous studies, embedded in the polymer backbone rather than in side chains. It is found that cation polymerization weakly affects the local structure but leads to a strong slowdown and an enhanced heterogeneity of the dynamics. Despite strongly different diffusion coefficients of the anions and polymerized cations, reflecting single ion conductor behavior, the structural relaxation of the anions remains coupled to the segmental polymer motion. A comparison with literature results indicates that polymerized cations with embedded and pendant imidazolium rings exhibit different anion association and cause different anion transport mechanisms, with prevailing diffusive and hopping motions, respectively. In addition, we observe that the Rouse model reasonably well describes the polymer dynamics in our case of charged chains strongly interacting with counterions. Specifically, it captures the static amplitudes and time constants of the lower Rouse modes, while there are strong deviations from the model predictions for the higher Rouse modes, which are associated with smaller length scales and sensitive to structural and dynamical heterogeneity related to polycation–anion association.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 26","pages":" 5231-5241"},"PeriodicalIF":2.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245322","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

Colloidoscope: detecting dense colloids in 3D with deep learning. 胶体镜：利用深度学习技术检测三维致密胶体。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-09 DOI: 10.1039/d4sm01307g

Abdelwahab Kawafi, Lars Kürten, Levke Ortlieb, Yushi Yang, Abraham Mauleon Amieva, James Hallett, C Patrick Royall

{"title":"Colloidoscope: detecting dense colloids in 3D with deep learning.","authors":"Abdelwahab Kawafi, Lars Kürten, Levke Ortlieb, Yushi Yang, Abraham Mauleon Amieva, James Hallett, C Patrick Royall","doi":"10.1039/d4sm01307g","DOIUrl":"https://doi.org/10.1039/d4sm01307g","url":null,"abstract":"Colloidoscope is a deep learning pipeline employing a 3D residual U-net architecture, designed to enhance the tracking of dense colloidal suspensions through confocal microscopy. This methodology uses a simulated training dataset that reflects a wide array of real-world imaging conditions, specifically targeting high colloid volume fraction and low-contrast scenarios where traditional detection methods struggle. Central to our approach is the use of experimental signal-to-noise ratio (SNR), contrast-to-noise ratio (CNR), and point-spread-functions (PSFs) to accurately quantify and simulate the experimental data. Our findings reveal that Colloidoscope achieves superior recall in particle detection (it finds more particles) compared to conventional methods. Simultaneously, high precision is maintained (high fraction of true positives). The model demonstrates a notable robustness to photobleached samples, thereby prolonging the imaging time and number of frames that may be acquired. Furthermore, Colloidoscope maintains small scale resolution sufficient to classify local structural motifs. Evaluated across both simulated and experimental datasets, Colloidoscope brings the advancements in computer vision offered by deep learning to particle tracking at high volume fractions. We offer a promising tool for researchers in the soft matter community. This model is deployed and available to use pretrained at https://github.com/wahabk/colloidoscope.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245347","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

Investigation of microgel monolayers with the colloidal probe technique: how concentration and temperature allow tuning the properties of a microgel coating† 用胶体探针技术研究微凝胶单层：浓度和温度如何调节微凝胶涂层的性质。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-09 DOI: 10.1039/D5SM00237K

Timon Kratzenberg, Simon Schog, Steffen Bochenek, M. Friederike Schulte and Walter Richtering

{"title":"Investigation of microgel monolayers with the colloidal probe technique: how concentration and temperature allow tuning the properties of a microgel coating†","authors":"Timon Kratzenberg, Simon Schog, Steffen Bochenek, M. Friederike Schulte and Walter Richtering","doi":"10.1039/D5SM00237K","DOIUrl":"10.1039/D5SM00237K","url":null,"abstract":"Microgels are soft nanometer-sized polymer systems that show high potential as responsive functional coatings. Here, we report colloidal probe measurements with a silica particle and thermo-responsive PNIPAM-co-APMH microgels adsorbed to a solid substrate immersed in water at different surface concentrations and at different temperatures. We show that the increase in the microgel concentration allows for a higher deformation leading to an effective softer microgel monolayer. We attribute this to a lower lateral expansion of the microgel on the substrate leading to a higher protrusion of the soft microgel corona into the water phase. Further, it is shown that even a small number of charged functional groups significantly impacts the properties of the microgel coating. As the microgels collapse, the viscoelastic properties of the network change and the microgels become stiffer. Additionally, the surface charge density increases. Thus, adjusting the concentration of the microgels at the interface as well as the temperature allows controlling the viscoelastic properties of the monolayer as well as the steric and electrostatic interactions perpendicular to the interface.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 26","pages":" 5255-5267"},"PeriodicalIF":2.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/sm/d5sm00237k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Free energy modelling of a spherical nanoparticle at an oil/water interface 球形纳米颗粒在油/水界面上的自由能模型。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-09 DOI: 10.1039/D5SM00501A

Zhiwei Huang and Joseph L. Keddie

引用次数: 0

Association of Pluronics at silica surfaces and accompanying evolutions of inter particle interactions in conjugate nano-suspensions† 多元电子学在二氧化硅表面的关联和共轭纳米悬浮液中粒子间相互作用的伴随演化。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-09 DOI: 10.1039/D5SM00312A

Sugam Kumar, Rajib Ganguly, Dirk Honecker and Vinod K. Aswal

{"title":"Association of Pluronics at silica surfaces and accompanying evolutions of inter particle interactions in conjugate nano-suspensions†","authors":"Sugam Kumar, Rajib Ganguly, Dirk Honecker and Vinod K. Aswal","doi":"10.1039/D5SM00312A","DOIUrl":"10.1039/D5SM00312A","url":null,"abstract":"Phase behaviour and wetting properties of negatively charged silica nanosuspensions are influenced strongly by polyethylene oxide–polypropylene oxide–polyethylene oxide based non-ionic surfactants, known popularly as Pluronics. These triblock copolymers are adsorbed at silica nanoparticle surfaces and impart inter-particle attraction driven re-entrant liquid–liquid phase separations in silica nanosuspensions. The association characteristics of Pluronics at silica surfaces that lead to such behaviours are, however, not clearly understood yet. To shed light on this, we carried out dynamic light scattering (DLS), small-angle neutron scattering (SANS) and rheological studies on Ludox® LS-Pluronic systems comprising both hydrophobic Pluronic P123 and its hydrophilic counterpart, Pluronic F127. Our contrast matched SANS studies show that micelles formed by Pluronics in these systems remain correlated even at Pluronic concentrations as low as 1–2 wt%, which has not been observed hitherto in non-ionic micellar systems. Our DLS, SANS and rheological studies also show that evolutions of Pluronics induced inter particle attractions in LS nanosuspensions with Pluronic concentration and temperature differ significantly for the two Pluronics due to their widely different hydrophilic–lipophilic balances (HLB). Re-entrant transitions of repulsive-to-attractive-to-repulsive (or less attractive) state of inter particle interactions are thus observed as a function of temperature in the case of hydrophobic Pluronic P123 but as a function of Pluronic concentration in the case of hydrophilic Pluronic F127. The results give a comprehensive idea about the role of the association characteristics of Pluronics at the silica nanoparticle surface in influencing the properties of silica nanosuspensions.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 28","pages":" 5752-5763"},"PeriodicalIF":2.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144482624","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 : 2025-06-09 DOI: 10.1039/D5SM00195A

Mohammad-Reza Rokhforouz, Don D. Sin, Sarah Hedtrich and 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 and 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":" 27","pages":" 5529-5541"},"PeriodicalIF":2.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/sm/d5sm00195a?page=search","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":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Continuum mechanics of differential growth in disordered granular matter 无序颗粒中差异生长的连续介质力学。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-06 DOI: 10.1039/D4SM01429D

Noemie S. Livne, Tuhin Samanta, Amit Schiller, Itamar Procaccia and Michael Moshe

{"title":"Continuum mechanics of differential growth in disordered granular matter","authors":"Noemie S. Livne, Tuhin Samanta, Amit Schiller, Itamar Procaccia and Michael Moshe","doi":"10.1039/D4SM01429D","DOIUrl":"10.1039/D4SM01429D","url":null,"abstract":"Disordered granular matter exhibits mechanical responses that occupy the boundary between fluids and solids, lacking a complete description within a continuum theoretical framework. Recent studies have shown that, in the quasi-static limit, the mechanical response of disordered solids to external perturbations is anomalous and can be accurately predicted by the theory of “odd dipole screening.” In this work, we investigate responsive granular matter, where grains change size in response to stimuli such as humidity, temperature, or other factors. We develop a geometric theory of odd dipole-screening, incorporating the growth field into the equilibrium equation. Our theory predicts an anomalous displacement field in response to non-uniform growth fields, confirmed by molecular dynamics simulations of granular matter. Although the screening parameters in our theory are phenomenological and not derived from microscopic physics, we identify a surprising relationship between the odd parameter and Poisson's ratio. This theory has implications for various experimental protocols, including non-uniform heating or wetting, which lead to spatially varying expansion fields.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 25","pages":" 5153-5161"},"PeriodicalIF":2.9,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/sm/d4sm01429d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144232719","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Poly-2-isopropyl-2-oxazoline: conformational characteristics, LCST behavior and complexation with curcumin† 聚2-异丙基-2-恶唑啉：构象特征、LCST行为及与姜黄素的络合作用。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-06 DOI: 10.1039/D5SM00337G

T. Yu. Kirila, N. D. Kozina, M. A. Golovina, M. P. Sokolova, A. V. Tenkovtsev and A. P. Filippov

{"title":"Poly-2-isopropyl-2-oxazoline: conformational characteristics, LCST behavior and complexation with curcumin†","authors":"T. Yu. Kirila, N. D. Kozina, M. A. Golovina, M. P. Sokolova, A. V. Tenkovtsev and A. P. Filippov","doi":"10.1039/D5SM00337G","DOIUrl":"10.1039/D5SM00337G","url":null,"abstract":"A homologous series of thermoresponsive poly-2-isopropyl-2-oxazolines were synthesized using living cationic ring-opening polymerization. The molar mass and hydrodynamic characteristics of poly-2-isopropyl-2-oxazolines were determined using methods of molecular hydrodynamics and optics in dilute ethanol solutions. The molar masses of the samples varied almost tenfold (2600–22 100 g mol−1). For poly-2-isopropyl-2-oxazolines, the exponents in the Kuhn–Mark–Houwink–Sakurada equations for intrinsic viscosity (0.54) and translational friction coefficient (0.53) were typical for flexible-chain polymers. The equilibrium rigidity of poly-2-isopropyl-2-oxazolines (Kuhn segment length was 2.0 nm) was determined by analyzing the hydrodynamic characteristics using theories that take into account volume effects in thermodynamically good solvents. It was shown that the rigidity of poly-2-alkyl-2-oxazolines increases with the growth of the size of the side radical, even when the carbon atom number in the latter is not large. In aqueous solutions, poly-2-isopropyl-2-oxazolines exhibited LCST behavior. Phase separation temperature and LCST decreased with increasing molar mass due to the growth of polymer hydrophobicity. The highly efficient binding of curcumin by poly-2-isopropyl-2-oxazoline in aqueous solutions was observed. Stable complexes of poly-2-isopropyl-2-oxazolines with curcumin were formed in water. Solutions of complexes were thermoresponsive, and the addition of curcumin did not change the phase separation temperature since the curcumin content was very low.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 25","pages":" 5117-5127"},"PeriodicalIF":2.9,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144232720","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 : 2025-06-06 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":"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":" 27","pages":" 5503-5514"},"PeriodicalIF":2.9,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/sm/d5sm00422e?page=search","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":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Self consistent field theory of isotropic–nematic interfaces and disclinations in a semiflexible molecule nematic 半柔性分子向列中各向同性界面和斜向的自洽场论。

IF 2.9 3区化学

Soft Matter Pub Date : 2025-06-06 DOI: 10.1039/D5SM00278H

Longyu Qing and Jorge Viñals

{"title":"Self consistent field theory of isotropic–nematic interfaces and disclinations in a semiflexible molecule nematic","authors":"Longyu Qing and Jorge Viñals","doi":"10.1039/D5SM00278H","DOIUrl":"10.1039/D5SM00278H","url":null,"abstract":"A Self Consistent Field Theory description of equilibrium, but non uniform, configurations adopted by semi flexible liquid crystal molecules is presented. Two cases are considered, isotropic–nematic phase boundaries, and topological defects in the nematic phase (disclinations). Nematogens are modeled by worm-like chains, with microscopic interaction potential of the Maier–Saupe (MS) type, with an added isotropic excluded volume contribution. The thermodynamic fields obtained by numerical minimization of the free energy are the molecular density and the nematic tensor order parameter. Interfaces with both homeotropic and planar alignment are studied, as well as biaxiality and anisotropy around ±1/2 disclinations. The effects induced by fluid compressibility, interaction strength, and elastic anisotropy that follows from chain flexibility on both types of nonuniform configurations are discussed. Defect core sizes decrease as the system becomes less compressible, eventually reaching a constant value in the incompressible limit. The core size is influenced by the nematic interaction strength u2 and chain persistence length lp, decreasing as the order increases in the nematic region through manipulation of lp and u2. In incompressible limit and for fixed far field nematic order, the core size is seen to be on order of chain contour length for rigid chains, and it decreases as the chains become more flexible.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 27","pages":" 5447-5458"},"PeriodicalIF":2.9,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144264904","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