IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-27 DOI: 10.1039/d5sm00272a

César Soto-Figueroa, Tomas Galicia-Garcia, Armando Sebastián Pérez-Rodríguez, María Del Rosario Rodríguez-Hidalgo, Luis Vicente

{"title":"Mesoscopic study of smart dendritic-polymeric micelles for the removal of hormonal contraceptives from polluted aqueous environments.","authors":"César Soto-Figueroa, Tomas Galicia-Garcia, Armando Sebastián Pérez-Rodríguez, María Del Rosario Rodríguez-Hidalgo, Luis Vicente","doi":"10.1039/d5sm00272a","DOIUrl":"https://doi.org/10.1039/d5sm00272a","url":null,"abstract":"The ability of new smart dendritic-polymeric micelles (Boltorn-H40-P(NPAM)-P(NIPAM)) to extract hormonal contraceptives from polluted aqueous environments was investigated using dissipative particle dynamics (DPD) simulations and coarse-grained models. Mesoscopic results indicated that these dendritic-polymeric micelles exhibit stimulus sensitivity at two low critical solution temperatures (LCST's). Thermal scans revealed that the micelles generate distinct temperature-dependent miscibility intervals: below the LCST, a thermodynamically stable micellar system is formed, while above the LCST, the system loses miscibility through a cloud point, resulting in hydrophobic particles with a complex conformational structure, comprising a dendritic core and a polymeric shell that double encapsulates the hydrophobic core. The removal process of two hormonal contraceptives, drospirenone and 17α-ethinylestradiol, using Boltorn-H40-P(NPAM)-P(NIPAM) micelles involved two consecutive stages: (I) loading the contraceptive molecules into the dendritic core below the LCST, and (II) separating the contraceptive molecules via a cloud point above the LCST. Finally, all the stages involved in the removal of hormonal contraceptives from polluted aqueous environments were explored in detail.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143717709","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

High-resolution ¹³C NMR indicates that changes in the dynamics of polyproline II conformations induce collagen I fibrillogenesis.

IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-27 DOI: 10.1039/d4sm01003e

Naomasa Kawashima, Paulo Peres De Sa Peixoto

{"title":"High-resolution 13C NMR indicates that changes in the dynamics of polyproline II conformations induce collagen I fibrillogenesis.","authors":"Naomasa Kawashima, Paulo Peres De Sa Peixoto","doi":"10.1039/d4sm01003e","DOIUrl":"https://doi.org/10.1039/d4sm01003e","url":null,"abstract":"Collagen I is a 300 nm long fibrous protein that plays an important role in maintaining the structure of several tissues, such as the dermis, bone, enamel and cornea. In these tissues, collagen is found in the form of fibrils, which can be several microns in length and have different diameters. Collagen-collagen interactions rely mainly on the hydrogen bond (H-bond) network and display a very strong sensitivity to temperature; at the physiological temperature, it forms micro to macro fibrils but tends to be dissolved into a triple helix at 5 °C. It has been argued that the temperature-dependent structural transformation of the more flexible regions of collagen is mainly responsible for this transition. In the present work, we used 13C nuclear magnetic resonance (NMR) spectroscopy with magic angle spinning (MAS) technique to acquire local and unusual high-resolution information on the conformations and dynamics of collagen in the microfibril form (at the physiological temperature) and dissolved form (at 5 °C). The obtained data showed that at physiological temperatures, about 60% of the dihedral angles in the collagen are in the polyproline II (PII) conformation, which resulted in higher dynamics than the other residues. These residues displayed chemical shifts in previously assigned regions close to amino acids. Alternatively, the regions assigned to imino acid-rich regions displayed the strongest decrease in dynamics in contrast to the remaining conformations. Although the resolution remained relatively good at 5 °C, no strong shift was observed in the NMR spectrum for the other residues, indicating that the temperature affected mainly the PII residues. These results support the previous hypothesis that the PII regions are mainly responsible for the temperature-dependent tunability of collagen into fibrils. These data bring new insights into collagen mechanics and may help understand the impact of collagen defects in related diseases.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143717701","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

Mechanism of microplastic and nanoplastic emission from tire wear.

IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-27 DOI: 10.1039/d5sm00074b

Shankar Ghosh, Anit Sane, Smita Gohil, Vedant Vashishtha, Sanat K Kumar, Guruswamy Kumaraswamy

{"title":"Mechanism of microplastic and nanoplastic emission from tire wear.","authors":"Shankar Ghosh, Anit Sane, Smita Gohil, Vedant Vashishtha, Sanat K Kumar, Guruswamy Kumaraswamy","doi":"10.1039/d5sm00074b","DOIUrl":"https://doi.org/10.1039/d5sm00074b","url":null,"abstract":"Tire and brake-wear emissions, in particular nanoparticulate aerosols, can potentially impact human health and the environment adversely. While there is considerable phenomenological data on tire wear, the creation and environmental persistence of particulate pollutants is not well understood. Here, we unequivocally show that normal mechanical tire wear results in two distinct micro and nanoplastic (MNP) populations: a smaller, aerosolized fraction (<10 μm), and larger microplastics. Nanoplastic emissions follow a power law distribution that we show is consistent with the classical arguments of Archard, and Griffiths. Nanoplastic pollution increases dramatically with vehicle speed and weight, as the power law distribution characterizing these gets steeper. Charge stabilization of the tire wear nanoparticles keeps them suspended, while microplastics settle due to gravity. Larger microplastics are formed by sequential wear processes and show a log-normal distribution, as anticipated by Kolmogorov. Thus, the particle size distribution provides mechanistic insights to tire fragmentation: the aerosolized fraction is determined by power input to the tire while the larger microplastics are determined by sequential wear processes due to tire-road surface interactions, independent of vehicle weight and speed.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143717706","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

How to estimate the surface coverage of polymer grafted planar substrates and spherical nanoparticles.

IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-27 DOI: 10.1039/d5sm00005j

Cheng-Wu Li, Holger Merlitz, Jens-Uwe Sommer

引用次数: 0

The role of substrate mechanics in osmotic biofilm spreading.

IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-27 DOI: 10.1039/d4sm01463d

Anthony Pietz, Karin John, Uwe Thiele

{"title":"The role of substrate mechanics in osmotic biofilm spreading.","authors":"Anthony Pietz, Karin John, Uwe Thiele","doi":"10.1039/d4sm01463d","DOIUrl":"https://doi.org/10.1039/d4sm01463d","url":null,"abstract":"Bacteria invade surfaces by forming dense colonies encased in a polymer matrix. Successful settlement of founder bacteria, early microcolony development and later macroscopic spreading of these biofilms on surfaces rely on complex physical mechanisms. Recent data show that on soft hydrogels, substrate rigidity is an important determinant for biofilm initiation and spreading, through mostly unknown mechanisms. Using a thermodynamically consistent thin-film approach for suspensions on soft elastic surfaces supplemented with biomass production we investigate in silico the role of substrate softness in the osmotic spreading of biofilms. We show that on soft substrates with an imposed osmotic pressure spreading is considerably slowed down and may be completely halted depending on the biomass production rate. We find that the critical slowing down of biofilm spreading on soft surfaces is caused by a reduced osmotic influx of solvent into the biofilm at the edges, which results from the thermodynamic coupling between substrate deformation and interfacial forces. By linking substrate osmotic pressure and mechanical softness through scaling laws, our simple model semi-quantitatively captures a range of experimentally observed biofilm spreading dynamics on hydrogels with different architectures, underscoring the importance of inherent substrate properties in the spreading process.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143717716","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

Sub-Newtonian coalescence dynamics in shear-thickening non-Brownian colloidal droplets.

IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-27 DOI: 10.1039/d4sm01389a

M V R Sudheer, Sarath Chandra Varma, Aloke Kumar, Udita U Ghosh

{"title":"Sub-Newtonian coalescence dynamics in shear-thickening non-Brownian colloidal droplets.","authors":"M V R Sudheer, Sarath Chandra Varma, Aloke Kumar, Udita U Ghosh","doi":"10.1039/d4sm01389a","DOIUrl":"https://doi.org/10.1039/d4sm01389a","url":null,"abstract":"Recent investigations into coalescence dynamics of complex fluid droplets revealed the existence of sub-Newtonian behaviour in polymeric fluids (elastic and shear thinning). We hypothesize that such delayed coalescence or sub-Newtonian coalescence dynamics may be extended to the general class of shear thickening fluids. To investigate this, droplets of aqueous corn-starch suspensions were chosen and their coalescence in the sessile-pendant configuration was probed by real-time high-speed imaging. Temporal evolution of the neck (growth) during coalescence was quantified as a function of suspended particle weight fraction, ϕw. The necking behavior was found to evolve as the power-law relation, R = atb, where R is the neck radius, with exponent b ≤ 0.5, implying that it is a subset of the generic sub-Newtonian coalescence. Furthermore, the coalescence dynamics could be demarcated into two distinct regimes, b ∼ 0.5 and b < 0.5, where the emergence of visco-elastic pinch-off response was observed in the latter regime. The particle fraction demarcating these regimes, designated as the critical particle weight fraction, ϕw ∼ ϕc > 0.35, also coincides with the existence of 'jamming' and 'flowing' regions within the neck during viscoelastic pinch-off of cornstarch suspensions (Roché et al., Phys. Rev. Lett., 2011, 107, 134503). We also propose a simplistic theoretical model that captures the observed delay in coalescence dynamics implicitly through altered suspension viscosity stemming from increased particle content.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143717714","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

Nonlinear behavior of stochastic athermal fiber networks with elastic-plastic fibers.

IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-26 DOI: 10.1039/d4sm01427h

Syed N Amjad, Nishan Parvez, Catalin R Picu

{"title":"Nonlinear behavior of stochastic athermal fiber networks with elastic-plastic fibers.","authors":"Syed N Amjad, Nishan Parvez, Catalin R Picu","doi":"10.1039/d4sm01427h","DOIUrl":"https://doi.org/10.1039/d4sm01427h","url":null,"abstract":"Stochastic fiber networks form the structural component of network materials, which are broadly encountered in engineering and biology. Apparent elastic-plastic behavior, characterized by a yield point and softening at larger strains, is observed in some of these materials. A range of mechanisms, some of which being unrelated to fiber plasticity, may cause this behavior. In this work we investigate network plasticity caused by the plastic deformation of fibers and develop a comprehensive perspective on its relationship with network structural parameters. We determine the scaling of the yield stress and yield strain with network parameters emphasizing differences between the affine and non-affine deformation regimes. The non-linear response of the network is more complex when fiber plasticity takes place than in the purely elastic case. We describe four non-linear regimes and their dependence on network parameters. Further, we evaluate the dissipation and residual strains resulting upon loading-unloading cycles for a variety of networks and discuss design strategies for maximizing energy dissipation. Finally, we provide guidelines for the interpretation of experimental results and discuss ways to distinguish between various mechanisms that may cause a yield point and apparent elastic-plastic behavior.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143707778","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

Coarse-grained molecular dynamics simulations of slide-ring gels under finite deformation: influence of sliding ring rearrangement on softness and extensibility.

IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-26 DOI: 10.1039/d5sm00003c

Yusuke Yasuda, Takeyoshi Masumoto, Koichi Mayumi, Masatoshi Toda, Hideaki Yokoyama, Hiroshi Morita, Kohzo Ito

{"title":"Coarse-grained molecular dynamics simulations of slide-ring gels under finite deformation: influence of sliding ring rearrangement on softness and extensibility.","authors":"Yusuke Yasuda, Takeyoshi Masumoto, Koichi Mayumi, Masatoshi Toda, Hideaki Yokoyama, Hiroshi Morita, Kohzo Ito","doi":"10.1039/d5sm00003c","DOIUrl":"https://doi.org/10.1039/d5sm00003c","url":null,"abstract":"Slide-ring (SR) gels are a class of polymer gels known for their unique softness, toughness, and high extensibility. The defining structural feature of SR gels is their figure-of-eight-shaped slidable cross-links, whose sliding dynamics are believed to underpin their mechanical properties. However, the relationship between the sliding mechanics and observed mechanical behavior of SR gels remains unclear because their structure differs considerably from those of conventional fixed cross-link gels and vulcanized rubbers. In this work, we employed coarse-grained molecular dynamics simulations to investigate the mechanical behavior of SR gels up to large deformation. By visualizing the correlated distribution of network strand orientation and stress loading, we found that SR gels under strain exhibit uniform chain orientation and efficient stress dispersion throughout the network, in contrast to gels with fixed cross-links, which display regions of highly oriented and heavily stressed chains. Furthermore, we observed that the distribution of network-strand length changes under deformation, indicating that chains are reconfigured into shorter and longer sections during stretching. Notably, we demonstrated that the finite network-strand length (Nmax) determines the finite extensibility of SR gels, corresponding to the maximum elongation ratio (λmax). These findings provide new insights into the molecular mechanisms driving the high extensibility and toughness of SR gels and offer valuable guidance for designing SR gels with tailored mechanical properties.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143707767","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

Correction: Wet spinning of sodium carboxymethyl cellulose-sodium caseinate hydrogel fibres: relationship between rheology and spinnability.

IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-26 DOI: 10.1039/d5sm90047f

Lathika Vaniyan, Pallab Kumar Borah, Galina E Pavlovskaya, Nick Terrill, Joshua E S J Reid, Michael Boehm, Philippe Prochasson, Reed A Nicholson, Stefan Baier, Gleb E Yakubov

引用次数: 0

Hybridization of colloidal handlebodies with singular defects and topological solitons in chiral liquid crystals.

IF 2.9 3区化学

Soft Matter Pub Date : 2025-03-26 DOI: 10.1039/d5sm00014a

Jun-Yong Lee, Asha Kumari, Ye Yuan, Mykola Tasinkevych, Ivan I Smalyukh

{"title":"Hybridization of colloidal handlebodies with singular defects and topological solitons in chiral liquid crystals.","authors":"Jun-Yong Lee, Asha Kumari, Ye Yuan, Mykola Tasinkevych, Ivan I Smalyukh","doi":"10.1039/d5sm00014a","DOIUrl":"https://doi.org/10.1039/d5sm00014a","url":null,"abstract":"Topology can manifest itself in colloids when quantified by invariants like Euler characteristics of nonzero-genus colloidal surfaces, albeit spherical colloidal particles are most often studied, and colloidal particles with complex topology are rarely considered. On the other hand, singular defects and topological solitons often define the physical behavior of the molecular alignment director fields in liquid crystals. Interestingly, nematic liquid crystalline dispersions of colloidal particles allow for probing the interplay between topologies of surfaces and fields, but only a limited number of such cases have been explored so far. Here, we study the hybridization of topological solitons, singular defects, and topologically nontrivial colloidal particles with the genus of surfaces different from zero in a chiral nematic liquid crystal phase. Hybridization occurs when distortions separately induced by colloidal particles and LC solitons overlap, leading to energy minimization-driven redistribution of director field deformations and defects. As a result, hybrid director configurations emerge, combining topological features from both components. We uncover a host of director field configurations complying with topological theorems, which can be controlled by applying electric fields. Rotational and translational dynamics arise due to the nonreciprocal evolution of the director fields in response to alternating electric fields of different frequencies. These findings help define a platform for controlling topologically hyper-complex colloidal structures and dynamics with electrically reconfigurable singular defects and topological solitons induced by colloidal handlebodies.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143707772","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

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