This special issue Condensed Matter Physics, entitled "Computer Simulations of Soft Matter" is dedicated to Jaroslav Ilnytskyi on the occasion of his 60-th birthday. Prof. J. Ilnytskyi is one of scientific leaders of the Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine (NASU), who iswell known for his contributions to the theory and computer simulation studies of polymer fluids, liquid crystals, macromolecular and colloid solutions. Versatility of Jaroslav works is due to his excellent background commonly resulting in original ideas, his feeling and ability to choose and apply appropriate methods for the solution of various problems. Finally, Jaroslav works are distinguished by the profound analyses of either theoretical or simulation results with respect to experimental observations frequently complemented by the discussion of possible applications.
这期题为 "软物质的计算机模拟 "的凝聚态物理学特刊是在 Jaroslav Ilnytskyi 教授 60 岁生日之际献给他的。J. Ilnytskyi 教授是乌克兰国家科学院（NASU）凝聚态物理研究所的科学带头人之一，因其在聚合物流体、液晶、大分子和胶体溶液的理论和计算机模拟研究方面的贡献而闻名。雅罗斯拉夫作品的多变性得益于他出色的背景，他通常能提出独创性的想法，他有感觉并有能力选择和应用适当的方法来解决各种问题。最后，雅罗斯拉夫作品的特点是根据实验观察结果对理论或模拟结果进行深入分析，并经常对可能的应用进行讨论。
{"title":"Computer simulations of soft matter. On 60-th anniversary of Jaroslav Ilnytskyi","authors":"O. Pizio, T. Patsahan, V. Blavatska","doi":"10.5488/cmp.27.10101","DOIUrl":"https://doi.org/10.5488/cmp.27.10101","url":null,"abstract":"This special issue Condensed Matter Physics, entitled \"Computer Simulations of Soft Matter\" is dedicated to Jaroslav Ilnytskyi on the occasion of his 60-th birthday. Prof. J. Ilnytskyi is one of scientific leaders of the Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine (NASU), who iswell known for his contributions to the theory and computer simulation studies of polymer fluids, liquid crystals, macromolecular and colloid solutions. Versatility of Jaroslav works is due to his excellent background commonly resulting in original ideas, his feeling and ability to choose and apply appropriate methods for the solution of various problems. Finally, Jaroslav works are distinguished by the profound analyses of either theoretical or simulation results with respect to experimental observations frequently complemented by the discussion of possible applications.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140371220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We analyze the universal conformational properties of complex copolymer macromolecules, based on two topologies: the rosette structure containing fc linear branches and fr closed loops grafted to the central core, and the symmetric pom-pom structure, consisting of a backbone linear chain terminated by two branching points with functionalities f. We assume that the constituent strands (branches) of these structures can be of two different chemical species a and b. Depending on the solvent conditions, the inter- or intrachain interactions of some links may vanish, which corresponds to Θ-state of the corresponding polymer species. Applying both the analytical approach within the frames of direct polymer renormalization and numerical simulations based on the lattice model of polymer, we evaluated the set of parameters characterizing the size properties of constituent parts of two complex topologies and estimated quantitatively the impact of interactions between constituent parts on these size characteristics.
我们基于两种拓扑结构分析了复杂共聚物大分子的普遍构象特性：一种是包含 fc 线性分支和接枝到中心核的 fr 闭环的莲座状结构；另一种是对称的 pom-pom 结构，由一条主干线性链和两个具有 f 功能的分支点组成。我们假设这些结构的组成链（分支）可以是两种不同的化学物质 a 和 b。根据溶剂条件的不同，某些链节的链间或链内相互作用可能消失，这相当于相应聚合物的 Θ 状态。 应用直接聚合物重正化框架内的分析方法和基于聚合物晶格模型的数值模拟，我们评估了表征两种复杂拓扑结构各组成部分尺寸特性的参数集，并定量估计了各组成部分之间的相互作用对这些尺寸特性的影响。
{"title":"Universal properties of branched copolymers in dilute solutions","authors":"K. Haydukivska, V. Blavatska","doi":"10.5488/CMP.27.13301","DOIUrl":"https://doi.org/10.5488/CMP.27.13301","url":null,"abstract":"We analyze the universal conformational properties of complex copolymer macromolecules, based on two topologies: the rosette structure containing fc linear branches and fr closed loops grafted to the central core, and the symmetric pom-pom structure, consisting of a backbone linear chain terminated by two branching points with functionalities f. We assume that the constituent strands (branches) of these structures can be of two different chemical species a and b. Depending on the solvent conditions, the inter- or intrachain interactions of some links may vanish, which corresponds to Θ-state of the corresponding polymer species. Applying both the analytical approach within the frames of direct polymer renormalization and numerical simulations based on the lattice model of polymer, we evaluated the set of parameters characterizing the size properties of constituent parts of two complex topologies and estimated quantitatively the impact of interactions between constituent parts on these size characteristics.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140384971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This research focuses on the unique phase behavior of non-spherical patchy colloids in porous environments. Based on the theory of scaled particle (SPT), methods have been refined and applied to analyze the thermodynamic properties of non-spherical patchy particles in a disordered porous medium. Utilizing the associative theory of liquids in conjunction with SPT, we investigated the impact of associative interactions and connections between the functional nodes of particles on the formation of the nematic phase. Calculations of orientational and spatial distributions were conducted, which helped to understand the phase behavior of particles during the transition from isotropic to nematic phase under the spatial constraints imposed by the disordered matrix of the porous medium.
{"title":"Dimerizing hard spherocylinders in porous media","authors":"V. Shmotolokha, M. F. Holovko","doi":"10.5488/CMP.27.13607","DOIUrl":"https://doi.org/10.5488/CMP.27.13607","url":null,"abstract":"This research focuses on the unique phase behavior of non-spherical patchy colloids in porous environments. Based on the theory of scaled particle (SPT), methods have been refined and applied to analyze the thermodynamic properties of non-spherical patchy particles in a disordered porous medium. Utilizing the associative theory of liquids in conjunction with SPT, we investigated the impact of associative interactions and connections between the functional nodes of particles on the formation of the nematic phase. Calculations of orientational and spatial distributions were conducted, which helped to understand the phase behavior of particles during the transition from isotropic to nematic phase under the spatial constraints imposed by the disordered matrix of the porous medium.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140383582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
C. J. Guzman-Valencia, J. Toriz-Salinas, H. Espinosa-Jiḿenez, A. B. Salazar-Arriaga, J. L. L'opez-Cervantes, H. Dominguez
The surface tension of monolayers with mixtures of anionic and nonionic surfactant at the liquid/vapour interface is studied. Previous works have observed that calculations of the surface tension of simple fluids show artificial oscillations for small interfacial areas, indicating that the surface tension data fluctuate due to the finite size effects and periodic boundary conditions. In the case of simulations of monolayers composed of surfactant mixtures, the surface tension not only oscillates for small areas but can also give non-physical data, such as negative values. Analysis of the monolayers with different surfactant mixtures, ionic (DTAB, CTAB, SDS) and nonionic (SB3-12), was done for density profiles, parameters of order and pair correlation functions for small and large box areas and all of them present similar behaviour. The fluctuations and the non-physical values of the surface tension are corrected when boxes with large interfacial areas are considered. The results indicate that in order to obtain reliable values of the surface tension, in computer simulations, it is important to choose not only the correct force field but also the appropriate size of the simulation box.
{"title":"Finite size effects and optimization of the calculation of the surface tension in surfactant mixtures at liquid/vapour interfaces","authors":"C. J. Guzman-Valencia, J. Toriz-Salinas, H. Espinosa-Jiḿenez, A. B. Salazar-Arriaga, J. L. L'opez-Cervantes, H. Dominguez","doi":"10.5488/CMP.27.13605","DOIUrl":"https://doi.org/10.5488/CMP.27.13605","url":null,"abstract":"The surface tension of monolayers with mixtures of anionic and nonionic surfactant at the liquid/vapour interface is studied. Previous works have observed that calculations of the surface tension of simple fluids show artificial oscillations for small interfacial areas, indicating that the surface tension data fluctuate due to the finite size effects and periodic boundary conditions. In the case of simulations of monolayers composed of surfactant mixtures, the surface tension not only oscillates for small areas but can also give non-physical data, such as negative values. Analysis of the monolayers with different surfactant mixtures, ionic (DTAB, CTAB, SDS) and nonionic (SB3-12), was done for density profiles, parameters of order and pair correlation functions for small and large box areas and all of them present similar behaviour. The fluctuations and the non-physical values of the surface tension are corrected when boxes with large interfacial areas are considered. The results indicate that in order to obtain reliable values of the surface tension, in computer simulations, it is important to choose not only the correct force field but also the appropriate size of the simulation box.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140384697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We investigate rearrangements of a single hairy particle at a liquid-liquid interface using coarse-grained molecular dynamics simulations. We consider the particles with the same (symmetrical interactions) and different (asymmetrical interactions) affinity to the liquids. We show how ligand mobility affects the behavior of the hairy particle at the liquid-liquid interface. We found that such a hairy particle can take various shapes at the interface. For example, a Janus-like snowman consisting of a segment cluster and a bare part of the core, Saturn-like structures, and the core with a wide “plume” on one side. A configuration of the particle at the interface is characterized by the vertical displacement distance and the orientation of the particle relative to the phase boundary. The selected descriptors are used to characterize the shape of the segment cloud. We found that the shape of a particle and its localization at the interface can be determined by tuning the interactions with the liquids.
{"title":"Shape changes of a single hairy particle with mobile ligands at a liquid-liquid interface","authors":"T. Staszewski, M. Bor'owko","doi":"10.5488/CMP.27.13602","DOIUrl":"https://doi.org/10.5488/CMP.27.13602","url":null,"abstract":"We investigate rearrangements of a single hairy particle at a liquid-liquid interface using coarse-grained molecular dynamics simulations. We consider the particles with the same (symmetrical interactions) and different (asymmetrical interactions) affinity to the liquids. We show how ligand mobility affects the behavior of the hairy particle at the liquid-liquid interface. We found that such a hairy particle can take various shapes at the interface. For example, a Janus-like snowman consisting of a segment cluster and a bare part of the core, Saturn-like structures, and the core with a wide “plume” on one side. A configuration of the particle at the interface is characterized by the vertical displacement distance and the orientation of the particle relative to the phase boundary. The selected descriptors are used to characterize the shape of the segment cloud. We found that the shape of a particle and its localization at the interface can be determined by tuning the interactions with the liquids.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140388021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Connectedness percolation phenomena in the two-dimensional (2D) packing of binary mixtures of disks with different diameters were studied numerically. The packings were produced using random sequential adsorption (RSA) model with simultaneous deposition of disks. The ratio of the particle diameters was varied within the range D=1-10, and the selection probability of the small disks was varied within the range 0-1. A core-shell structure of the particles was assumed for the analysis of connectivity. The packing coverages in a jamming state for different components, connectivities through small, large and both types of disks, the behavior of electrical conductivity were analyzed. The observed complex effects were explained accounting for the formation of conductive "bridges" from small disks in pores between large disks.
{"title":"Percolation connectivity in deposits obtained usingcompetitive random sequential adsorption of binarydisk mixtures","authors":"N. Lebovka, M. Petryk, N. Vygornitskii","doi":"10.5488/CMP.27.13201","DOIUrl":"https://doi.org/10.5488/CMP.27.13201","url":null,"abstract":"Connectedness percolation phenomena in the two-dimensional (2D) packing of binary mixtures of disks with different diameters were studied numerically. The packings were produced using random sequential adsorption (RSA) model with simultaneous deposition of disks. The ratio of the particle diameters was varied within the range D=1-10, and the selection probability of the small disks was varied within the range 0-1. A core-shell structure of the particles was assumed for the analysis of connectivity. The packing coverages in a jamming state for different components, connectivities through small, large and both types of disks, the behavior of electrical conductivity were analyzed. The observed complex effects were explained accounting for the formation of conductive \"bridges\" from small disks in pores between large disks. ","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140387888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study uses a coarse-grained Monte Carlo algorithm to model and simulate the coadsorption of a binary mixture of counterionic colloids in Gibbs monolayers. These monolayers form at a idealized air-water interface, with one non-soluble species confined at the interface and the second one partially soluble in the aqueous phase. The investigation focuses on the effect of colloidal size and charge on the thermodynamics and microstructure of the monolayer. We find that the composition of the monolayer evolves non-trivially with surface coverage, depending on the balance of steric and electrostatic forces. When the electrostatic interactions are weak, the soluble species is expelled from the monolayer upon compression, yielding a phase behaviour particularly sensitive to the relative size of the soluble and non-soluble colloids. By contrast, strong electrostatic interactions favour the stabilization of the soluble particles in the monolayer and the formation of quasi-equimolar fluids, with only a weak dependence on particle size. The combination of these phenomena results in the formation of a number of two-dimensional mesoscopic arrangements in the monolayer, ranging from diluted gas-phase behaviour to domains of aggregates and percolates, and to incipient crystalline structures.
{"title":"Effects of charge and size on the coadsorption of counterionic colloids in Gibbs monolayers","authors":"J. M. G'omez-Verd'u, B. Mart'inez-Haya, A. Cuetos","doi":"10.5488/CMP.27.13601","DOIUrl":"https://doi.org/10.5488/CMP.27.13601","url":null,"abstract":"This study uses a coarse-grained Monte Carlo algorithm to model and simulate the coadsorption of a binary mixture of counterionic colloids in Gibbs monolayers. These monolayers form at a idealized air-water interface, with one non-soluble species confined at the interface and the second one partially soluble in the aqueous phase. The investigation focuses on the effect of colloidal size and charge on the thermodynamics and microstructure of the monolayer. We find that the composition of the monolayer evolves non-trivially with surface coverage, depending on the balance of steric and electrostatic forces. When the electrostatic interactions are weak, the soluble species is expelled from the monolayer upon compression, yielding a phase behaviour particularly sensitive to the relative size of the soluble and non-soluble colloids. By contrast, strong electrostatic interactions favour the stabilization of the soluble particles in the monolayer and the formation of quasi-equimolar fluids, with only a weak dependence on particle size. The combination of these phenomena results in the formation of a number of two-dimensional mesoscopic arrangements in the monolayer, ranging from diluted gas-phase behaviour to domains of aggregates and percolates, and to incipient crystalline structures.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140388268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
R. Yevych, V. Liubachko, V. Hryts, M. Medulych, A. Kohutych, Y. Vysochanskii
The appearance of spontaneous polarization in CuInP2S6 ferrielectrics is related to the second order Jahn-Teller effect for copper cations located in a double-well local potential, the stereoactivity of indium cations located in a three-well local potential, as well as the valence fluctuations of phosphorus cations. The paraelectric to ferrielectric phase transition is primarily determined by the coupling of indium cations with their surroundings. This transition can be analyzed using the mixed Ising model with spins s = 1/2 and S = 1. The spectrum of pseudospin fluctuations at different temperatures was calculated using a mean-field approach for a set of quantum anharmonic oscillators. The results were then compared with Raman spectroscopy data for CuInP2S6 crystal. The analysis indicates that the lattice anharmonicity below 150 K, is mainly determined by the indium sublattice, leading to the coexistence of the glassy state and ferrielectric phase. Above 150 K, the anharmonicity of the copper sublattice activates the ionic conductivity and results in the existence of a long-ranged fluctuated cluster of spontaneous polarization in a temperature interval of the paraelectric phase above TC.
CuInP2S6 铁电体中自发极化的出现与位于双阱局部电势中的铜阳离子的二阶贾恩-泰勒效应、位于三阱局部电势中的铟阳离子的立体活性以及磷阳离子的价态波动有关。介电相到铁电相的转变主要是由铟阳离子与其周围环境的耦合决定的。这种转变可以使用自旋 s = 1/2 和 S = 1 的混合伊辛模型进行分析。利用一组量子非谐振子的均场方法计算了不同温度下的伪自旋波动谱。然后将计算结果与 CuInP2S6 晶体的拉曼光谱数据进行了比较。分析表明，150 K 以下的晶格非谐波性主要由铟亚晶格决定，导致玻璃态和铁电相共存。在 150 K 以上，铜亚晶格的非谐波性激活了离子导电性，导致在 TC 以上的副电相温度区间内存在一个长范围波动的自发极化簇。
{"title":"Description of CuInP2S6 ferrielectrics in a mixed Ising model","authors":"R. Yevych, V. Liubachko, V. Hryts, M. Medulych, A. Kohutych, Y. Vysochanskii","doi":"10.5488/CMP.27.14701","DOIUrl":"https://doi.org/10.5488/CMP.27.14701","url":null,"abstract":"The appearance of spontaneous polarization in CuInP2S6 ferrielectrics is related to the second order Jahn-Teller effect for copper cations located in a double-well local potential, the stereoactivity of indium cations located in a three-well local potential, as well as the valence fluctuations of phosphorus cations. The paraelectric to ferrielectric phase transition is primarily determined by the coupling of indium cations with their surroundings. This transition can be analyzed using the mixed Ising model with spins s = 1/2 and S = 1. The spectrum of pseudospin fluctuations at different temperatures was calculated using a mean-field approach for a set of quantum anharmonic oscillators. The results were then compared with Raman spectroscopy data for CuInP2S6 crystal. The analysis indicates that the lattice anharmonicity below 150 K, is mainly determined by the indium sublattice, leading to the coexistence of the glassy state and ferrielectric phase. Above 150 K, the anharmonicity of the copper sublattice activates the ionic conductivity and results in the existence of a long-ranged fluctuated cluster of spontaneous polarization in a temperature interval of the paraelectric phase above TC.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140388204","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. T. Khan, J. Cammann, A. Sengupta, E. Renzi, M. G. Mazza
Bacteria are prolific at colonizing diverse surfaces under a widerange of environmental conditions, and exhibit fascinating examples of self-organization across scales. Though it has recently attracted considerable interest, the role of mechanical forces in the collective behavior of bacterial colonies is not yet fully understood. Here, we construct a model of growing rod-like bacteria, such as Escherichia coli based purely on mechanical forces. We perform overdamped molecular dynamics simulations of the colony starting from a few cells in contact with a surface. As the colony grows, microdomains of strongly aligned cells grow and proliferate. Our model captures both the initial growth of a bacterial colony and also shows characteristic signs of capturing the experimentally observed transition to multilayered colonies over longer timescales. We compare our results with experiments on E. coli cells and analyze the statistics of microdomains.
{"title":"Toward a realistic model of multilayered bacterial colonies","authors":"M. T. Khan, J. Cammann, A. Sengupta, E. Renzi, M. G. Mazza","doi":"10.5488/CMP.27.13802","DOIUrl":"https://doi.org/10.5488/CMP.27.13802","url":null,"abstract":"Bacteria are prolific at colonizing diverse surfaces under a widerange of environmental conditions, and exhibit fascinating examples of self-organization across scales. Though it has recently attracted considerable interest, the role of mechanical forces in the collective behavior of bacterial colonies is not yet fully understood. Here, we construct a model of growing rod-like bacteria, such as Escherichia coli based purely on mechanical forces. We perform overdamped molecular dynamics simulations of the colony starting from a few cells in contact with a surface. As the colony grows, microdomains of strongly aligned cells grow and proliferate. Our model captures both the initial growth of a bacterial colony and also shows characteristic signs of capturing the experimentally observed transition to multilayered colonies over longer timescales. We compare our results with experiments on E. coli cells and analyze the statistics of microdomains.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140388100","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with non-associative square-well attraction parametrized by Clark et al. [Mol. Phys., 2006, 104, 3561] are considered. The fluid-solid potential is assumed to have a 10-4-3 functional form. The growth of water film on the substrate upon changing the chemical potential is described. The wetting and prewetting critical temperatures, as well as the prewetting phase diagram are evaluated for different fluid-solid attraction strength from the analysis of the adsorption isotherms. Moreover, the temperature dependence of the contact angle is obtained from the Young equation. It yields estimates for the wetting temperature as well. Theoretical findings are compared with experimental results and in a few cases with data from computer simulations. The theory is successful and quite accurate in describing the wetting temperature and contact angle changes with temperature for different values of fluid-substrate attraction. Moreover, the method provides an easy tool to study other associating fluids on solids of importance for chemical engineering, in comparison with laboratory experiments and computer simulations.
我们分析了经典密度泛函理论对与固体表面润湿有关的不同关联强度的关联流体的预测。我们考虑了 Clark 等人[Mol. Phys., 2006, 104, 3561]参数化的具有非关联方井吸引力的四个关联位点类水模型。假定流固电势具有 10-4-3 函数形式。描述了化学势变化时基底上水膜的生长过程。通过分析吸附等温线，评估了不同流固吸引力强度下的润湿和预润湿临界温度以及预润湿相图。此外，接触角的温度依赖性也是通过 Young 方程得到的。这也得出了润湿温度的估计值。理论研究结果与实验结果进行了比较，并在少数情况下与计算机模拟数据进行了比较。该理论在描述不同的流体-基底吸引力值下的润湿温度和接触角随温度的变化方面是成功和相当准确的。此外，与实验室实验和计算机模拟相比，该方法还为研究固体上的其他重要化学工程关联流体提供了简便的工具。
{"title":"Revisiting the wetting behavior of solid surfaces by water-like models within a density functional theory","authors":"A. Kozina, M. Aguilar, O. Pizio, S. Sokolowski","doi":"10.5488/CMP.27.13604","DOIUrl":"https://doi.org/10.5488/CMP.27.13604","url":null,"abstract":"We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with non-associative square-well attraction parametrized by Clark et al. [Mol. Phys., 2006, 104, 3561] are considered. The fluid-solid potential is assumed to have a 10-4-3 functional form. The growth of water film on the substrate upon changing the chemical potential is described. The wetting and prewetting critical temperatures, as well as the prewetting phase diagram are evaluated for different fluid-solid attraction strength from the analysis of the adsorption isotherms. Moreover, the temperature dependence of the contact angle is obtained from the Young equation. It yields estimates for the wetting temperature as well. Theoretical findings are compared with experimental results and in a few cases with data from computer simulations. The theory is successful and quite accurate in describing the wetting temperature and contact angle changes with temperature for different values of fluid-substrate attraction. Moreover, the method provides an easy tool to study other associating fluids on solids of importance for chemical engineering, in comparison with laboratory experiments and computer simulations.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140387763","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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