{"title":"Hydrodynamics in Semidilute Polyelectrolyte Solutions and Complex Coacervates","authors":"Shensheng Chen, Zhen-Gang Wang","doi":"arxiv-2409.09450","DOIUrl":"https://doi.org/arxiv-2409.09450","url":null,"abstract":"It is generally assumed that hydrodynamics in dense polyelectrolyte (PE)\u0000solutions, such as semidilute PE solutions and PE complex coacervates, is\u0000heavily screened and inconsequential. Here, using mesoscale molecular dynamics\u0000that explicitly accounts for hydrodynamics, we show that segmental dynamics in\u0000the subdiffusive regime show strong signatures of hydrodynamic interactions\u0000that persist well beyond the correlation length of semidilute PE solutions with\u0000moderately short chains. The strong hydrodynamic effects are also observed in\u0000coacervate systems containing moderately short chains, even with PE\u0000concentration as high as $30%$. Our work fills a gap in the existing\u0000simulation literature on dense PE solutions and hints at the importance of\u0000hydrodynamics in the transport and rheological properties in broader\u0000polymer/polyelectrolyte solution systems.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142257188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"The Properties of Glass Fiber Reinforced Polypropylene Filaments Recycled from Fishing Gear","authors":"Garrett Russell","doi":"arxiv-2409.09445","DOIUrl":"https://doi.org/arxiv-2409.09445","url":null,"abstract":"Plastic pollution, mainly from lost fishing gear composed of high-density\u0000polyethylene (HDPE) and polypropylene (PP), poses a significant environmental\u0000obstacle. This study evaluates the potential of recycling PP from fishnet/rope\u0000and reinforcing it with glass fiber (GF) in the form of 3D printer filaments as\u0000a way to reduce/prevent ocean plastic. Two materials, one virgin (vPP-GF) and\u0000one made up of recycled polypropylene and virgin glass fibers (rPP-GF), were\u0000analyzed using differential scanning calorimetry, tensile, and Charpy impact\u0000tests. From the results, it was found that rPP-GF often outperformed vPP-GF.\u0000rPP-GF had a higher melting and crystallization point, likely a higher\u0000crystallinity, and could withstand a higher tensile stress, while vPP-GF could\u0000withstand a higher tensile strain. Further analysis revealed the potential\u0000presence of HDPE within the rPP-GF composite, which was not reported by the\u0000manufacturer. This significantly affected the Charpy test and made it difficult\u0000to draw conclusions from the resulting data. Nevertheless, their comparability\u0000in terms of mechanical and material properties indicates the strong potential\u0000of recycling polypropylene fishnet/rope and reinforcing it with glass fibers to\u0000extend their lifespan and reduce ocean plastic.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142256864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
J. Pedro de Souza, William M. Jacobs, Howard A. Stone
{"title":"Polydisperse polymer fractionation between phases","authors":"J. Pedro de Souza, William M. Jacobs, Howard A. Stone","doi":"arxiv-2409.09229","DOIUrl":"https://doi.org/arxiv-2409.09229","url":null,"abstract":"Polymer mixtures fractionate between phases depending on their molecular\u0000weight. Consequently, by varying solvent conditions, a polydisperse polymer\u0000sample can be separated between phases so as to achieve a particular molecular\u0000weight distribution in each phase. In principle, predictive physics-based\u0000theories can help guide separation design and interpret experimental\u0000fractionation measurements. Even so, applying the standard Flory-Huggins model\u0000can present a computational challenge for mixtures with many polymeric\u0000components of different length, particularly for scarce components at the tails\u0000of a distribution. Here, we apply our recently-derived exact analytical\u0000solution of multi-component Flory-Huggins theory for polydisperse polymers to\u0000understand the principles of polymer fractionation for common molecular weight\u0000distributions. Our method reveals that polymer fractionation is highly\u0000sensitive to the shape, and in particular the tails, of this distribution. Our\u0000results highlight the need for considering the full molecular weight\u0000distribution in phase coexistence calculations.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142256863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Assembly of Complex Colloidal Systems Using DNA","authors":"William M. Jacobs, W. Benjamin Rogers","doi":"arxiv-2409.08988","DOIUrl":"https://doi.org/arxiv-2409.08988","url":null,"abstract":"Nearly thirty years after its inception, the field of DNA-programmed\u0000colloidal self-assembly has begun to realize its initial promise. In this\u0000review, we summarize recent developments in designing effective interactions\u0000and understanding the dynamic self-assembly pathways of DNA-coated\u0000nanoparticles and microparticles, as well as how these advances have propelled\u0000tremendous progress in crystal engineering. We also highlight exciting new\u0000directions showing that new classes of subunits combining nanoparticles with\u0000DNA origami can be used to engineer novel multicomponent assemblies, including\u0000structures with self-limiting, finite sizes. We conclude by providing an\u0000outlook on how recent theoretical advances focusing on the kinetics of\u0000self-assembly could usher in new materials-design opportunities, like the\u0000possibility of retrieving multiple distinct target structures from a single\u0000suspension or accessing new classes of materials that are stabilized by energy\u0000dissipation, mimicking self-assembly in living systems.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142256865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Aleksandra Deptuch, Natalia Górska, Stanisław Baran, Magdalena Urbańska
{"title":"Structural and dynamical investigation of glassforming smectogen by X-ray diffraction and infra-red spectroscopy aided by density functional theory calculations","authors":"Aleksandra Deptuch, Natalia Górska, Stanisław Baran, Magdalena Urbańska","doi":"arxiv-2409.08654","DOIUrl":"https://doi.org/arxiv-2409.08654","url":null,"abstract":"Molecular arrangement in the chiral smectic phases of the glassforming\u0000(S)-4'-(1-methylheptylcarbonyl)biphenyl-4-yl\u00004-[7-(2,2,3,3,4,4,4-heptafluorobutoxy) heptyl-1-oxy]benzoate is investigated by\u0000X-ray diffraction. An increased correlation length of the positional\u0000short-range order in the supercooled state agrees with the previous assumption\u0000of the hexatic smectic phase. However, the registered X-ray diffraction\u0000patterns are not typical for the hexatic phases. Comparison of the smectic\u0000layer spacing and optical tilt angle indicates a strongly non-linear shape of\u0000molecules, which enables choice of the molecular models obtained by DFT\u0000calculations, used subsequently to interpret the infra-red spectra. The\u0000presumption of the hexatic smectic FA* or IA* phase is supported by the\u0000splitting of the absorption bands related to the C=O stretching in the\u0000supercooled state, which is absent in the smectic CA* phase above the melting\u0000temperature. The glass transition affects the temperature dependence of the\u0000smectic layer spacing but only subtly impacts the infra-red spectra.\u0000Application of the k-means cluster analysis enables distinction between the\u0000infra-red spectra below and above the glass transition temperature, but only\u0000for certain spectral ranges.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142256866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Cristóbal Romero-Guzmán, Iván M. Zerón, Jesús Algaba, Bruno Mendiboure, José Manuel Míguez, Felipe J. Blas
{"title":"Effect of pressure on the carbon dioxide hydrate-water interfacial free energy along its dissociation line","authors":"Cristóbal Romero-Guzmán, Iván M. Zerón, Jesús Algaba, Bruno Mendiboure, José Manuel Míguez, Felipe J. Blas","doi":"arxiv-2409.07844","DOIUrl":"https://doi.org/arxiv-2409.07844","url":null,"abstract":"We investigate the effect of pressure on the carbon dioxide (CO$_{2}$)\u0000hydrate-water interfacial free energy along its dissociation line using\u0000advanced computer simulation techniques. In previous works, we have determined\u0000the interfacial energy of the hydrate at $400 ,text{bar}$ using the TIP4P/ice\u0000and TraPPE molecular models for water and CO$_{2}$, respectively, in\u0000combination with two different extensions of the Mold Integration technique [J.\u0000Chem. Phys. 141, 134709 (2014)]. Results obtained from computer simulation,\u0000$29(2)$ and $30(2),text{mJ/m}^{2}$, are found to be in excellent agreement\u0000with the only two measurements that exist in the literature,\u0000$28(6),text{mJ/m}^{2}$ determined by Uchida et al. [J. Phys. Chem. B 106,\u00008202 (2002)] and $30(3),text{mJ/m}^{2}$ by Anderson et al. [J. Phys. Chem. B\u0000107, 3507 (2002)]. Since the experiments do not allow to obtain the variation\u0000of the interfacial energy along the dissociation line of the hydrate, we extend\u0000our previous studies to quantify the effect of pressure on the interfacial\u0000energy at different pressures. Our results suggest that there exists a\u0000correlation between the interfacial free energy values and the pressure, i.e.,\u0000it decreases with the pressure between $100$ and $1000,text{bar}$. We expect\u0000that the combination of reliable molecular models and advanced simulation\u0000techniques could help to improve our knowledge of the thermodynamic parameters\u0000that control the interfacial free energy of hydrates from a molecular\u0000perspective.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227390","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Carmen L. Lee, Ephraim Bililign, Emilien Azéma, Karen E. Daniels
{"title":"Loading-dependent microscale measures control bulk properties in granular material: an experimental test of the Stress-Force-Fabric relation","authors":"Carmen L. Lee, Ephraim Bililign, Emilien Azéma, Karen E. Daniels","doi":"arxiv-2409.08140","DOIUrl":"https://doi.org/arxiv-2409.08140","url":null,"abstract":"The bulk behaviour of granular materials is tied to its mesoscale and\u0000particle-scale features: strength properties arise from the buildup of various\u0000anisotropic structures at the particle-scale induced by grain connectivity\u0000(fabric), force transmission, and frictional mobilization. More fundamentally,\u0000these anisotropic structures work collectively to define features like the bulk\u0000friction coefficient and the stress tensor at the macroscale and can be\u0000explained by the Stress-Force-Fabric (SFF) relationship stemming from the\u0000microscale. Although the SFF relation has been extensively verified by discrete\u0000numerical simulations, a laboratory realization has remained elusive due to the\u0000challenge of measuring both normal and frictional contact forces. In this\u0000study, we analyze experiments performed on a photoelastic granular system under\u0000four different loading conditions: uniaxial compression, isotropic compression,\u0000pure shear, and annular shear. During these experiments, we record particle\u0000locations, contacts, and normal and frictional forces vectors to measure the\u0000particle-scale response to progressing strain. We track microscale measures\u0000like the packing fraction, average coordination number and average normal force\u0000along with anisotropic distributions of contacts and forces. We match the\u0000particle-scale anisotropy to the bulk using the SFF relation, which is founded\u0000on two key principles, a Stress Rule to describe the stress tensor and a Sum\u0000Rule to describe the bulk friction coefficient; we find that the Sum and Stress\u0000Rules accurately describe bulk measurements. Additionally, we test the\u0000assumption that fabric and forces transmit load equally through our granular\u0000packings and show that this assumption is sufficient at large strain values,\u0000and can be applied to areas like rock mechanics, soft colloids, or cellular\u0000tissue where force information is inaccessible.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142220782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Piotr Nowakowski, Nima Farahmand Bafi, Giovanni Volpe, Svyatoslav Kondrat, S. Dietrich
{"title":"Critical Casimir levitation of colloids above a bull's-eye pattern","authors":"Piotr Nowakowski, Nima Farahmand Bafi, Giovanni Volpe, Svyatoslav Kondrat, S. Dietrich","doi":"arxiv-2409.08366","DOIUrl":"https://doi.org/arxiv-2409.08366","url":null,"abstract":"Critical Casimir forces emerge among particles or surfaces immersed in a\u0000near-critical fluid, with the sign of the force determined by surface\u0000properties and with its strength tunable by minute temperature changes. Here,\u0000we show how such forces can be used to trap a colloidal particle and levitate\u0000it above a substrate with a bull's-eye pattern consisting of a ring with\u0000surface properties opposite to the rest of the substrate. Using the Derjaguin\u0000approximation and mean-field calculations, we find a rich behavior of spherical\u0000colloids at such a patterned surface, including sedimentation towards the ring\u0000and levitation above the ring (ring levitation) or above the bull's-eye's\u0000center (point levitation). Within the Derjaguin approximation, we calculate a\u0000levitation diagram for point levitation showing the depth of the trapping\u0000potential and the height at which the colloid levitates, both depending on the\u0000pattern properties, the colloid size, and the solution temperature. Our\u0000calculations reveal that the parameter space associated with point levitation\u0000shrinks if the system is driven away from a critical point, while,\u0000surprisingly, the trapping force becomes stronger. We discuss the application\u0000of critical Casimir levitation for sorting colloids by size and for determining\u0000the thermodynamic distance to criticality. Our results show that critical\u0000Casimir forces provide rich opportunities for controlling the behavior of\u0000colloidal particles at patterned surfaces.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142256869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Shape, temperature and density interplay in depletion forces","authors":"Itay Azizi","doi":"arxiv-2409.08209","DOIUrl":"https://doi.org/arxiv-2409.08209","url":null,"abstract":"Via numerical simulations and analytical calculations, depletion forces are\u0000studied in mixtures of small and big particles that interact via soft repulsive\u0000potentials. While big particles are spherical, small particles are nonspherical\u0000with shapes that vary gradually, from squares to rods via intermediate shapes.\u0000The mixtures are studied for a wide range of densities and temperature.\u0000Depletion forces and their resulting potentials depend on the interplay of\u0000shape, temperature and density, an argument that is elaborated qualitatively\u0000and quantitatively. While in some thermodynamic conditions, depletion\u0000potentials of distinct shapes are distinguishable, in different conditions,\u0000they are very similar. Finally, I propose novel computational models and\u0000experiments for further investigation of the effect of morphology on phase\u0000separation in and out of thermal equilibrium.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142220781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Branches, Tie Chains and Entanglements in Bimodal Polyethylene Single Crystals under Uniaxial Tensile Strain","authors":"William S. Fall, Jörg Baschnagel, Hendrik Meyer","doi":"arxiv-2409.08399","DOIUrl":"https://doi.org/arxiv-2409.08399","url":null,"abstract":"Using coarse-grained molecular dynamics simulations and a united-monomer\u0000model of PE, single well-aligned multi-lamella PE crystals grown in previous\u0000work [ACS Macro Letters 12, 808 (2023)] are deformed uniaxially to mimic\u0000tensile testing. During deformation, the crystallinity, tie-chain segments,\u0000entanglements and folds are monitored and correlated with the stress-strain\u0000behaviour and mechanical properties. At small strains, the single well-aligned\u0000PE crystals reveal a larger Young modulus when the deformation direction is\u0000perpendicular to the global stem direction. At large strains, the memory of the\u0000initial topology plays little role in the mechanical response and is observed\u0000to be completely destroyed. Short chain branching appears to suppress\u0000disentanglement and shear induced alignment of the chains during deformation.\u0000As a result, tie-chains and entanglements persist in branched systems and the\u0000peak stress at failure is found to be proportional to the change in number of\u0000tie-chains from the beginning of the brittle break to its end. Our findings\u0000suggest the remarkable mechanical properties of bimodal branched PE result\u0000directly from tie-chains, with entanglements playing a secondary role in the\u0000mechanical response.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142256867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}