arXiv - PHYS - Soft Condensed Matter最新文献

The elastica sling 弹性吊衣

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-18 DOI: arxiv-2409.12075

Alessandro Cazzolli, Francesco Dal Corso

引用次数: 0

Lifting a granular box by a half-buried rod 用半埋杆提升颗粒箱

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-18 DOI: arxiv-2409.11957

Ting-Heng Hsieh, Tzay-Ming Hong

引用次数: 0

Mapping self-avoiding walk on obstacle-ridden lattice onto chelation of heavy metal ions: Monte Carlo study 绘制重金属离子螯合的障碍晶格自避让行走图：蒙特卡罗研究

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-17 DOI: arxiv-2409.10974

V. Blavatska, Ja. Ilnytskyi, E. Lähderanta

{"title":"Mapping self-avoiding walk on obstacle-ridden lattice onto chelation of heavy metal ions: Monte Carlo study","authors":"V. Blavatska, Ja. Ilnytskyi, E. Lähderanta","doi":"arxiv-2409.10974","DOIUrl":"https://doi.org/arxiv-2409.10974","url":null,"abstract":"Self-avoiding walk (SAW) represents linear polymer chain on a large scale,\u0000neglecting its chemical details and emphasizing the role of its conformational\u0000statistics. The role of the latter is important in formation of agglomerates\u0000and complexes involving polymers and organic or inorganic particles, such as\u0000polymer-stabilized colloidal suspensions, microemulsions, or micellar\u0000solutions. When such particles can be adsorbed on a polymer of considerably\u0000larger dimensions than themselves, this setup may represent chelation of heavy\u0000metal ions by polymeric chelants. We consider the SAW of the length $N$ on a\u0000cubic lattice ridden by randomly distributed obstacles of the concentration $p$\u0000interpreted as ions. The SAW monomers can bind to the obstacles with variable\u0000binding energy $varepsilon$ mimicking formation of the chelation bond.\u0000Pruned-enriched Rosenbluth method (PERM) Monte Carlo (MC) algorithm is applied\u0000to simulate system behaviour. We focus on several relevant properties related\u0000to the chelation efficiency and strength, as functions of the variables set\u0000${p,N,varepsilon}$. The results are interpreted in terms of conformational\u0000freedom, excluded volume effects and loop formation for the SAW, and the\u0000tendencies being predicted are in agreement with some experimental data.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142257181","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}

引用次数: 0

Length scales in electrolytes 电解质中的长度标度

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-17 DOI: arxiv-2409.11179

Ioannis Skarmoutsos, Stefano Mossa

{"title":"Length scales in electrolytes","authors":"Ioannis Skarmoutsos, Stefano Mossa","doi":"arxiv-2409.11179","DOIUrl":"https://doi.org/arxiv-2409.11179","url":null,"abstract":"The elusive presence of an anomalously increasing screening length at high\u0000ionic concentrations hampers a complete picture of interactions in\u0000electrolytes. Theories which extend the diluted Debye-Huckel framework to\u0000higher concentrations predict, in addition to the expected decreasing Debye\u0000length, an increasing significant scale of the order of at most a few ionic\u0000diameters. More recent surface force balance experiments with different\u0000materials succeeded in measuring increasing length scales which, however, turn\u0000out to extend over tenths or even hundreds of ionic diameters. While simulation\u0000work has managed to characterize the former, the latter still avoid detection,\u0000generating doubts about its true origin. Here we provide a step forward in the\u0000clarification of such a conundrum. We have studied by extensive Molecular\u0000Dynamics simulation the properties of a generic model of electrolyte, lithium\u0000tetrafluoroborate dissolved in ethylene-carbonate, in a vast range of salt\u0000concentrations continuously joining the Debye non-interacting limit to the\u0000opposite over-charged ionic liquid-like states. On one side, we have accurately\u0000determined the macroscopic concentration-induced structural, dielectric and\u0000transport modifications, on the other we have quantified the resulting\u0000nano-scale ions organization. Based only on the simulation data, without\u0000resorting to any uncontrolled hypothesis or phenomenological parameter, we\u0000identify a convincing candidate for the measured anomalously increasing length,\u0000whose origin has been possibly misinterpreted.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142257180","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}

引用次数: 0

Revisiting the question of what instantaneous normal modes tell us about liquid dynamics 重新审视瞬时法线模式对液体动力学的启示问题

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-16 DOI: arxiv-2409.09965

Sha Jin, Xue Fan, Matteo Baggioli

{"title":"Revisiting the question of what instantaneous normal modes tell us about liquid dynamics","authors":"Sha Jin, Xue Fan, Matteo Baggioli","doi":"arxiv-2409.09965","DOIUrl":"https://doi.org/arxiv-2409.09965","url":null,"abstract":"The absence of a well-defined equilibrium reference configuration and the\u0000inevitable frequent atomic rearrangements have long obstructed the achievement\u0000of a complete atomic-level understanding of liquid dynamics and properties, a\u0000challenge that continues to be unresolved. The instantaneous normal mode (INM)\u0000approach, based on the diagonalization of the potential energy Hessian matrix\u0000in instantaneous liquid configurations, has been shown to be a promising\u0000starting point to predict thermodynamic and dynamical properties of liquids but\u0000presents several conceptual difficulties that remain to be addressed. More in\u0000general, due to the inability of capturing anharmonic effects, what INMs can\u0000tell us about liquid dynamics remains an open question. In this work, we\u0000provide a general set of ``experimental facts'' by performing a comprehensive\u0000INM analysis of several simulated systems, including Ar, Xe, N$_2$, CS$_2$, Ga\u0000and Pb, in a large range of temperatures from the solid to the gas phase. We\u0000first study the INM density of states (DOS) and compare it to the density of\u0000state function obtained from the velocity auto-correlation function. Secondly,\u0000we analyze the temperature dependence of the fraction of unstable modes and of\u0000the low-frequency slope of the INM DOS, in search of possible universal\u0000behaviors. We then explore the connection between INMs and other properties of\u0000liquids including the liquid-like to gas-like dynamical crossover and the\u0000momentum gap of collective shear waves. Moreover, we investigate the INM\u0000spectrum at low temperature upon approaching the solid phase, revealing the\u0000existence of a large fraction of unstable modes also in crystalline solids.\u0000Finally, we verify the existence of a recently discussed cusp-like singularity\u0000in the INM eigenvalue spectrum and reveal its complex behavior upon dialing\u0000temperature that challenges the existing theoretical models.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142257184","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}

引用次数: 0

Efficient transport controlled by biharmonic frictional driving 由双谐波摩擦驱动控制的高效传输

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-16 DOI: arxiv-2409.10285

Martin Maza-Cuello, Diego Maza

引用次数: 0

Universality of the close packing properties and markers of isotropic-to-tetratic phase change in quasi-one-dimensional superdisk fluid 准一维超盘流体中紧密堆积特性的普遍性及各向同性到四向相变的标志物

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-16 DOI: arxiv-2409.10742

Sakineh Mizani, Martin Oettel, Péter Gurin, Szabolcs Varga

引用次数: 0

Ferroelectric nematic phase in the system of perfectly aligned cyllindrically symmetric rods 完全对齐的圆柱对称棒系统中的铁电向列相

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-15 DOI: arxiv-2409.09851

Agnieszka Chrzanowska, Lech Longa

引用次数: 0

Extrapolative ML Models for Copolymers 共聚物的外推法 ML 模型

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-15 DOI: arxiv-2409.09691

Israrul H. Hashmi, Himanshu, Rahul Karmakar, Tarak K Patra

{"title":"Extrapolative ML Models for Copolymers","authors":"Israrul H. Hashmi, Himanshu, Rahul Karmakar, Tarak K Patra","doi":"arxiv-2409.09691","DOIUrl":"https://doi.org/arxiv-2409.09691","url":null,"abstract":"Machine learning models have been progressively used for predicting materials\u0000properties. These models can be built using pre-existing data and are useful\u0000for rapidly screening the physicochemical space of a material, which is\u0000astronomically large. However, ML models are inherently interpolative, and\u0000their efficacy for searching candidates outside a material's known range of\u0000property is unresolved. Moreover, the performance of an ML model is intricately\u0000connected to its learning strategy and the volume of training data. Here, we\u0000determine the relationship between the extrapolation ability of an ML model,\u0000the size and range of its training dataset, and its learning approach. We focus\u0000on a canonical problem of predicting the properties of a copolymer as a\u0000function of the sequence of its monomers. Tree search algorithms, which learn\u0000the similarity between polymer structures, are found to be inefficient for\u0000extrapolation. Conversely, the extrapolation capability of neural networks and\u0000XGBoost models, which attempt to learn the underlying functional correlation\u0000between the structure and property of polymers, show strong correlations with\u0000the volume and range of training data. These findings have important\u0000implications on ML-based new material development.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142257186","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}

引用次数: 0

Liquid crystal torons in Poiseuille-like flows 类波伊塞尔流中的液晶环

arXiv - PHYS - Soft Condensed Matter Pub Date : 2024-09-14 DOI: arxiv-2409.09486

Guilherme N. C. Amaral, Hanqing Zhao, Mahmoud Sedahmed, Tomás Campante, Ivan I. Smalyukh, Mykola Tasinkevych, Margarida M. Telo da Gama, Rodrigo C. V. Coelho

引用次数: 0