{"title":"On the properties of methanolic NaCl solution by molecular dynamics simulations","authors":"M. C. Sanchez, H. Domínguez, O. Pizio","doi":"10.5488/CMP.23.23602","DOIUrl":"https://doi.org/10.5488/CMP.23.23602","url":null,"abstract":"Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields for methanol are involved. Concerning ion solutes we used the Joung-Cheatham, Smith-Dang models as well as the model from the laboratory of Vrabec. Our principal focus is to evaluate the quality of predictions of different combinations of models for basic properties of these solutions. Specifically, we explored the change of density on molality, the structural properties in terms of various pair distribution functions, the coordination numbers, the number of ion pairs and the average number of hydrogen bonds. In addition, changes of the self-diffusion coefficients of species, the solvent dielectric constant and the evolution of the surface tension with ion concentration are described.","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"48 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77540877","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}
Daniel L'opez-Angulo, A. M. B. Bittante, C. Luciano, German Ayala-Valencia, C. Flaker, M. Djabourov, P. Sobral
{"title":"Effect of Laponite® on the structure, thermal stability and barrier properties of nanocomposite gelatin films","authors":"Daniel L'opez-Angulo, A. M. B. Bittante, C. Luciano, German Ayala-Valencia, C. Flaker, M. Djabourov, P. Sobral","doi":"10.1016/j.fbio.2020.100596","DOIUrl":"https://doi.org/10.1016/j.fbio.2020.100596","url":null,"abstract":"","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"106 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86693373","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":"Microrheological approach for the viscoelastic response of gels","authors":"L. Rizzi","doi":"10.1122/8.0000034","DOIUrl":"https://doi.org/10.1122/8.0000034","url":null,"abstract":"In this paper I present a simple and self-consistent framework based on microrheology that allows one to obtain the mechanical response of viscoelastic fluids and gels from the motion of probe particles immersed on it. By considering a non-markovian Langevin equation, I obtain general expressions for the mean-squared displacement and the time-dependent diffusion coefficient that are directly related to the memory kernels and the response function, and which allow one to obtain estimates for the complex shear modulus and the complex viscosity of the material. The usefulness of such approach is demonstrated by applying it to describe experimental data on chemically cross-linked polyacrylamide through its sol-gel transition.","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79956489","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}
Steven van Kesteren, T. Nikolaeva, H. Van As, J. Dijksman
{"title":"Direct evidence of stress-induced chain proximity in a macromolecular complex","authors":"Steven van Kesteren, T. Nikolaeva, H. Van As, J. Dijksman","doi":"10.1103/PhysRevMaterials.4.055603","DOIUrl":"https://doi.org/10.1103/PhysRevMaterials.4.055603","url":null,"abstract":"The mechanical properties of many supramolecular materials are often determined by non-covalent interactions that arise from an interplay between chemical composition and molecular microstructural organization. The reversible nature of non-covalent interactions gives supramolecular materials responsive properties that are otherwise difficult to obtain, such as becoming rigid as a response to mechanical stress. How exactly non-covalent interactions emerge from microstructure, how they might change in response to applied force or deformation is not understood. Here we combine Nuclear Magnetic Resonance (NMR) and rheology to directly probe the role of chain proximity in polymer complexes. We observe an increase in chain proximity in response to imposed flow, which we hypothesize to originate from enhanced hydrogen bonding. The chain proximity is directly correlated to rod climbing and shear banding. Flow persists only when applied stresses are low, suggesting a stress-induced thickening mechanism. We verify that hydrogen bond disruptors can turn off both the non-trivial flow behavior and the spectroscopic evidence of chain proximity. The combined rheo-NMR approach shows that it is possible to directly observe the molecular origins behind supramolecular mechanics, paving the way for further study into mechano-chemical properties of supramolecular materials.","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77234215","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":"A mesoscopic model for the collective dynamics of water coherence domains","authors":"Alessandro Scire","doi":"10.13140/RG.2.2.29629.61920","DOIUrl":"https://doi.org/10.13140/RG.2.2.29629.61920","url":null,"abstract":"This work deals with a mesoscopic and deterministic theory for the collective dynamics of Water Coherence Domains, and it represents a continuation of a previous work published in Plos ONE this https URL This approach qualitatively reproduces some features of the experimental phenomenology, and it could sustain an evolutionary theory based on layered synchronization processes. Its relevance for the description of the processes behind the emergence of life is discussed.","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73716826","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":"Extended micromorphic computational homogenization for mechanical metamaterials exhibiting multiple geometric pattern transformations","authors":"O. Rokos, M. M. Ameen, R. Peerlings, M. Geers","doi":"10.1016/j.eml.2020.100708","DOIUrl":"https://doi.org/10.1016/j.eml.2020.100708","url":null,"abstract":"","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82865514","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}
Yilin Wang, A. Kaur, N. Attanayake, Zhou Yu, T. M. Suduwella, Lei Cheng, S. Odom, R. Ewoldt
{"title":"Viscous flow properties and hydrodynamic diameter of phenothiazine-based redox-active molecules in different supporting salt environments","authors":"Yilin Wang, A. Kaur, N. Attanayake, Zhou Yu, T. M. Suduwella, Lei Cheng, S. Odom, R. Ewoldt","doi":"10.1063/5.0010168","DOIUrl":"https://doi.org/10.1063/5.0010168","url":null,"abstract":"We report viscous flow properties of a redox-active organic molecule, N-(2-(2-methoxyethoxy)ethyl)phenothiazine (MEEPT), a candidate for non-aqueous redox flow batteries, and two of its radical cation salts. A microfluidic viscometer enabled the use of small sample volumes in determining viscosity as a function of shear rate and concentration in the non-aqueous solvent, acetonitrile, both with and without supporting salts. All solutions tested show Newtonian behavior over shear rates of up to 30,000 1/s, which is rationalized by scaling arguments for the diffusion-based relaxation time of a single MEEPT molecule without aggregation. Neat MEEPT is flowable but with a large viscosity (412 mPa s) at room temperature), which is approximately 1,000 times larger than acetonitrile. When dissolved in acetonitrile, MEEPT solutions have low viscosities; at concentrations up to 0.5 M, the viscosity increases by less than a factor of two. From concentration-dependent viscosity measurements, molecular information is inferred from intrinsic viscosity (hydrodynamic diameter) and the Huggins coefficient (interactions). Model fit credibility is assessed using the Bayesian Information Criterion (BIC). It is found that the MEEPT and its charged cation are \"flowable\" and do not flocculate at concentrations up to 0.5 M. MEEPT has a hydrodynamic diameter of around 0.85 nm, which is largely insensitive to supporting salt and state of charge. This size is comparable to molecular dimensions of single molecules obtained from optimized structures using density function theory calculations. The results suggest that MEEPT is a promising candidate for redox flow batteries in terms of its viscous flow properties.","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89029411","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. L. B. de Araújo, J. S. de Sousa, W. P. Ferreira, C. L. Oliveira
{"title":"Viscoelastic multiscaling in immersed networks","authors":"J. L. B. de Araújo, J. S. de Sousa, W. P. Ferreira, C. L. Oliveira","doi":"10.1103/PHYSREVRESEARCH.2.033222","DOIUrl":"https://doi.org/10.1103/PHYSREVRESEARCH.2.033222","url":null,"abstract":"Rheological responses are the most relevant features to describe soft matter. So far, such constitutive relations are still not well understood in terms of small scale properties, although this knowledge would help the design of synthetic and bio-materials. Here, we investigate, computational and analytically, how mesoscopic-scale interactions influence the macroscopic behavior of viscoelastic materials. We design a coarse-grained approach where the local elastic and viscous contributions can be controlled. Applying molecular dynamics simulations, we mimic real indentation assays. When elastic forces are dominant, our model reproduces the hertzian behavior. However, when friction increases, it restores the Standard Linear Solid model. We show how the response parameters depend on the microscopic elastic and viscous contributions. Moreover, our findings also suggest that the relaxation times, obtained in relaxation and oscillatory experiments, obey a universal behavior in viscoelastic materials.","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"49 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82172690","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":"Getting jammed in all directions: Dynamic shear jamming around a cylinder towed through a dense suspension","authors":"Olav Rømcke, I. Peters, R. J. Hearst","doi":"10.1103/PhysRevFluids.6.063301","DOIUrl":"https://doi.org/10.1103/PhysRevFluids.6.063301","url":null,"abstract":"Experimental results are presented from towing a cylinder through a dense suspension of cornstarch and sucrose-water. Focus is placed on the jamming fronts that exist in such systems. The literature has concentrated on the propagation of the jammed region under pushing, pulling or shearing conditions independently. How the different fronts interact and if the fronts are symmetric has remained unexplored. With the current setup, we are able to view a continuous, quasi-2D field around the cylinder. As such, a new way of generating jamming fronts is presented whereby pushing, pulling and shearing can be examined simultaneously. In agreement with previous studies, the front propagates roughly twice as fast in the longitudinal direction compared to the transverse direction, which is attributed to a single underlying onset strain, regardless of orientation from the cylinder. Although the jamming front shows nearly perfect transverse symmetry, there is small but repeatable longitudinal asymmetry. This is clearly evident in the velocity and strain field outside the jammed region, and also detectable in the front propagation and onset strain.","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"26 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78906414","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}
K. Peddireddy, Megan Lee, Charles M. Schroeder, R. Robertson-Anderson
{"title":"Viscoelastic properties of ring-linear DNA blends exhibit nonmonotonic dependence on blend composition","authors":"K. Peddireddy, Megan Lee, Charles M. Schroeder, R. Robertson-Anderson","doi":"10.1103/PHYSREVRESEARCH.2.023213","DOIUrl":"https://doi.org/10.1103/PHYSREVRESEARCH.2.023213","url":null,"abstract":"Entangled ring polymers, along with blends of ring and linear polymers, continue to be a topic of great interest and debate due to the conflicting experimental results in the literature as well as the difficulty of producing entangled synthetic rings devoid of linear contaminants. Here, we create blended solutions of entangled ring and linear DNA with varying mass fractions of linear DNA. We use optical tweezers microrheology to measure the linear and nonlinear viscoelastic response of these blends. Our measurements reveal a strong non-monotonic dependence of linear viscoelastic properties on linear DNA fraction, with a pronounced maximum when the mass fraction of rings and linear chains are comparable, suggestive of pervasive threading of rings by linear chains. We observe a similar non-monotonicity in the nonlinear regime; however, a comparatively higher fraction of linear chains (0.5-0.7) is required for a substantial increase in resisitive force and slowing of relaxation dynamics to emerge. This nonlinear response also appears to be rate dependent, which we argue arises from force-induced de-threading of rings at high strain rates. Our results fill a longstanding gap in knowledge regarding the microrheology and nonlinear response of ring-linear polymer blends. Moreover, the uniquely strong mechanical response that ring-linear blends exhibit, along with the ability to finely tune these blends by varying the blend composition, provides new materials design principles.","PeriodicalId":8472,"journal":{"name":"arXiv: Soft Condensed Matter","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90071603","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}