Soft Matter最新文献_第9页

Multiscale modelling of active hydrogel elasticity driven by living polymers: softening by bacterial motor protein FtsZ† 由活聚合物驱动的活性水凝胶弹性的多尺度建模：细菌运动蛋白FtsZ的软化。

IF 2.9 3区化学

Soft Matter Pub Date : 2024-12-27 DOI: 10.1039/D4SM00839A

Horacio López-Menéndez, Clara Luque-Rioja, Mikheil Kharbedia, Diego Herráez-Aguilar, José A. Santiago and Francisco Monroy

{"title":"Multiscale modelling of active hydrogel elasticity driven by living polymers: softening by bacterial motor protein FtsZ†","authors":"Horacio López-Menéndez, Clara Luque-Rioja, Mikheil Kharbedia, Diego Herráez-Aguilar, José A. Santiago and Francisco Monroy","doi":"10.1039/D4SM00839A","DOIUrl":"10.1039/D4SM00839A","url":null,"abstract":"We present a neo-Hookean elasticity theory for hybrid mechano-active hydrogels, integrating motor proteins into polymer meshes to create composite materials with active softening due to modulable chain overlaps. Focusing on polyacrylamide (PA) hydrogels embedded with FtsZ, a bacterial cytokinetic protein powered by GTP, we develop a multiscale model using microscopic Flory theory of rubbery meshes through mesoscopic De Gennes’ scaling concepts for meshwork dynamics and phenomenological Landau's formalism for second-order phase transitions. Our theoretical multiscale model explains the active softening observed in hybrid FtsZ-PA hydrogels by incorporating modulable meshwork dynamics, such as overlapping functionality and reptation dynamics, into an active mean-field of unbinding interactions. The novel FtsZ-based metamaterial and companion multiscale theory offer insights for designing, predicting, and controlling complex active hydrogels, with potential applications in technology and biomedicine.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 4","pages":" 670-686"},"PeriodicalIF":2.9,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/sm/d4sm00839a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142930012","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

The swelling mechanism of ethylene-vinyl acetate polymer in different solvents via molecular dynamics and experimental studies† 通过分子动力学和实验研究了乙烯-醋酸乙烯聚合物在不同溶剂中的溶胀机理。

IF 2.9 3区化学

Soft Matter Pub Date : 2024-12-27 DOI: 10.1039/D4SM01061B

Rui Luo, Jinniu Miao, Yihan Zhao, Shengbin Chen, Yang Yang, Qiang Lu, Bin Hu, Bing Zhang and Ji Liu

{"title":"The swelling mechanism of ethylene-vinyl acetate polymer in different solvents via molecular dynamics and experimental studies†","authors":"Rui Luo, Jinniu Miao, Yihan Zhao, Shengbin Chen, Yang Yang, Qiang Lu, Bin Hu, Bing Zhang and Ji Liu","doi":"10.1039/D4SM01061B","DOIUrl":"10.1039/D4SM01061B","url":null,"abstract":"Ethylene-vinyl acetate (EVA) film is the predominant encapsulation material in crystalline silicon photovoltaic modules, the efficient and eco-friendly processing of which is essential for the recycling of the modules. Among the various existing techniques, the chemical approach uses solvents to induce swelling and dissolution on the EVA film to facilitate the separation of distinct layers. This method demonstrates the potential for achieving low-energy consumption and minimal-damage retrieval of the diverse materials within the components. Nonetheless, the mechanism underlying the swelling of the EVA polymer and the consequent delamination of various layers remains elusive, hindering the proper choice of solvents. In this study, the swelling behaviors of the EVA polymer in water, ethanol, and D-limonene solvents were analyzed via molecular dynamics (MD) simulations. The influence of intermolecular interactions on the swelling degree of the EVA polymers had been examined to determine the dominant factors leading to the discrepancies in the diffusion state of EVA in different solvents. The molecular electrostatic potential (MEP) maps were utilized to explain the differences in interactions from a molecular structure perspective. Furthermore, the results of MD simulations were experimentally verified by solvent-immersion experiments and testing methods. Based on the results, the swelling mechanism of the EVA polymer in the selected solvents was proposed and illustrated, providing theoretical support for chemically-driven photovoltaic module recycling processes.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 4","pages":" 708-718"},"PeriodicalIF":2.9,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142941788","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

Thiol-terminated N-halamine ligands to photothermal gold nanorods for synergistically combating antibiotic-resistant bacteria† 巯基端n -卤胺配体与光热金纳米棒协同对抗耐药细菌。

IF 2.9 3区化学

Soft Matter Pub Date : 2024-12-26 DOI: 10.1039/D4SM01214C

Saren Gerile, Xiaojie Wu, Jing Kang, Yansong Qi and Alideertu Dong

引用次数: 0

Deep-learning-enhanced modeling of electrosprayed particle assembly on non-spherical droplet surfaces† 非球形液滴表面电喷涂粒子装配的深度学习增强建模。

IF 2.9 3区化学

Soft Matter Pub Date : 2024-12-23 DOI: 10.1039/D4SM01160K

Nasir Amiri, Joseph M. Prisaznuk, Peter Huang, Paul R. Chiarot and Xin Yong

{"title":"Deep-learning-enhanced modeling of electrosprayed particle assembly on non-spherical droplet surfaces†","authors":"Nasir Amiri, Joseph M. Prisaznuk, Peter Huang, Paul R. Chiarot and Xin Yong","doi":"10.1039/D4SM01160K","DOIUrl":"10.1039/D4SM01160K","url":null,"abstract":"Monolayer assembly of charged colloidal particles at liquid interfaces opens a new avenue for advancing the additive manufacturing of thin film materials and devices with tailored properties. In this study, we investigated the dynamics of electrosprayed colloidal particles at curved droplet interfaces through a combination of physics-based computational simulations and machine learning. We employed a novel mesh-constrained Brownian dynamics (BD) algorithm coupled with Ansys® electric field simulations to model the transport and assembly of charged particles on a non-spherical droplet surface. We demonstrated that the electrostatic repulsion between particles, electrophoretic forces induced by substrate surface charge, and Brownian motion are the key factors influencing the compactness and ordering of the assembly structure. We further trained a deep neural network surrogate model using the data generated from the BD simulations to predict radial distribution functions (RDF) of particle assembly. By coupling the surrogate model with Bayesian optimization, we identified the optimal particle and substrate charge densities that yield the best match between the simulation and experimental assembly. Using the optimal charge densities, the RDF profile of the simulated assembly accurately matches the experiment with a similarity of 96.4%, and the corresponding average bond order parameter differs by less than 5% from the experimental one. This deep-learning-based approach significantly reduces computational time while maintaining high accuracy in predicting the important features of the assembly structures. The charge densities inferred from the modeling provide critical insights into the surface charge accumulation in the electrospray process.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 4","pages":" 613-625"},"PeriodicalIF":2.9,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/sm/d4sm01160k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142913351","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

Global alignment and local curvature of microtubules in mouse fibroblasts are robust against perturbations of vimentin and actin† 小鼠成纤维细胞微管的全局排列和局部曲率对波形蛋白和肌动蛋白的扰动具有很强的抗扰性。

IF 2.9 3区化学

Soft Matter Pub Date : 2024-12-23 DOI: 10.1039/D4SM01127A

Anna Blob, David Ventzke, Ulrike Rölleke, Giacomo Nies, Axel Munk, Laura Schaedel and Sarah Köster

{"title":"Global alignment and local curvature of microtubules in mouse fibroblasts are robust against perturbations of vimentin and actin†","authors":"Anna Blob, David Ventzke, Ulrike Rölleke, Giacomo Nies, Axel Munk, Laura Schaedel and Sarah Köster","doi":"10.1039/D4SM01127A","DOIUrl":"10.1039/D4SM01127A","url":null,"abstract":"The eukaryotic cytoskeleton is an intricate network of three types of mechanically distinct biopolymers – actin filaments, microtubules and intermediate filaments (IFs). These filamentous networks determine essential cellular functions and properties. Among them, microtubules are important for intracellular transport and establishing cell polarity during migration. Despite their intrinsic stiffness, they exhibit characteristic bending and buckling in cells due to nonthermal forces acting on them. Interactions between cytoskeletal filaments have been found but are complex and diverse with respect to their effect on the mechanical behavior of the filaments and the architecture of networks. We systematically study how actin and vimentin IFs influence the network structure and local bending of microtubules by analyzing fluorescence microscopy images of mouse fibroblasts on protein micropatterns. Our automated analysis averages over large amounts of data to mitigate the effect of the considerable natural variance in biological cell data. We find that the radial orientation of microtubules in circular cells is robust and is established independently of vimentin and actin networks. Observing the local curvature of microtubules, we find highly similar average bending of microtubules in the entire cell regardless of the cytoskeletal surrounding. Small systematic differences cannot be attributed directly to vimentin and actin densities. Our results suggest that, on average, microtubules in unpolarized mouse fibroblasts are unexpectedly independent of the rest of the cytoskeleton in their global network structure and their local curvature.","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" 4","pages":" 641-651"},"PeriodicalIF":2.9,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11697242/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142918757","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

Magnetic microwire rheometer reveals differences in hydrogel degradation via disulfide reducing agents† 磁微线流变仪揭示了通过二硫化物还原剂降解水凝胶的差异。

IF 2.9 3区化学

Soft Matter Pub Date : 2024-12-20 DOI: 10.1039/D4SM01118J

Margaret Braunreuther, Justin Arenhoevel, Raju Bej, Cody Moose, Marcus A. Mall, Rainer Haag and Gerald G. Fuller

引用次数: 0

Computer simulations of entropic cohesion in reversibly crosslinked polymers† 可逆交联聚合物熵内聚力的计算机模拟。

IF 2.9 3区化学

Soft Matter Pub Date : 2024-12-18 DOI: 10.1039/D4SM01161A

Rahul Karmakar, Nayana Venkatareddy, Himanshu, Michele Valsecchi, Prabal K. Maiti, Srikanth Sastry, Sanat K. Kumar and Tarak K. Patra

引用次数: 0

Nanocarriers for intracellular delivery of molecular payloads triggered by visible light. 可见光触发的分子有效载荷细胞内递送的纳米载体。