Macromolecular Theory and Simulations最新文献

{"title":"Effects of Multiple Cycles On the Resistance Distance of a Strand in a Homogeneous Polymer Network","authors":"Erica Uehara, Tetsuo Deguchi","doi":"10.1002/mats.202500090","DOIUrl":"https://doi.org/10.1002/mats.202500090","url":null,"abstract":"<div>\u0000 \u0000 <p>We show that the resistance distance between a pair of adjacent vertices in a phantom network generated randomly by a Monte-Carlo method depends on the existence of short cycles around it. Here, we assume that phantom networks have no fixed points but their centers of mass are located at a point. The resistance distance corresponds to the mean-square deviation of the end-to-end vector along the strand connecting the adjacent vertices. We generate random networks with fixed valency <span></span><math>\u0000 <semantics>\u0000 <mi>f</mi>\u0000 <annotation>$f$</annotation>\u0000 </semantics></math> but different densities of short cycles via a Metropolis method that rewires edges among sequentially neighboring four vertices chosen randomly. In the process the cycle rank is conserved. However, the densities of short cycles are determined by the effective temperature <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>k</mi>\u0000 <mi>T</mi>\u0000 </mrow>\u0000 <annotation>$kT$</annotation>\u0000 </semantics></math>, which appears in the acceptance ratio <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>exp</mi>\u0000 <mo>(</mo>\u0000 <mo>−</mo>\u0000 <mi>Δ</mi>\u0000 <mi>U</mi>\u0000 <mo>/</mo>\u0000 <mi>k</mi>\u0000 <mi>T</mi>\u0000 <mo>)</mo>\u0000 </mrow>\u0000 <annotation>$exp (-Delta U/kT)$</annotation>\u0000 </semantics></math> of rewiring. If a strand has few short cycles around itself, the mean squared deviation of the strand is equal to <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 <mo>/</mo>\u0000 <mi>f</mi>\u0000 </mrow>\u0000 <annotation>$2/f$</annotation>\u0000 </semantics></math>. If it is part of a short cycle, i.e., the network has a short loop that consists of a sequence of strands including the given strand itself, its resistance distance is smaller than <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 <mo>/</mo>\u0000 <mi>f</mi>\u0000 </mrow>\u0000 <annotation>$2/f$</annotation>\u0000 </semantics></math>, while if it is not included in a cycle but adjacent to cycles, its resistance distance is larger than <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 <mo>/</mo>\u0000 <mi>f</mi>\u0000 </mrow>\u0000 <annotation>$2/f$</annotation>\u0000 </semantics></math>. We show it via an electrical circuit analogy of the network. Moreover, we numerically show that the effect of multiple cycles on the resistance distance is expressed as a linear combination of the ef","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145964395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Issue Information: Macromol. Theory Simul. 6/2025","authors":"","doi":"10.1002/mats.70032","DOIUrl":"https://doi.org/10.1002/mats.70032","url":null,"abstract":"","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 6","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.70032","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145533694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Intrinsic Behavior of the Internal Energy, Enthalpy, Helmholtz Free Energy and Gibbs Free Energy for the Polyethylene in the Process When Two of Thermodynamic Factors, Pressure, Volume, Temperature and Entropy are Constant","authors":"Susumu Saeki","doi":"10.1002/mats.202500092","DOIUrl":"https://doi.org/10.1002/mats.202500092","url":null,"abstract":"<div>\u0000 \u0000 <p>The thermodynamic behaviors occur in either the process with one thermodynamic factor in the <i>P</i>, <i>V</i>, <i>T</i>, and <i>S</i> being constant or that with two thermodynamic factors being constant. The thermodynamic changes of <i>P</i>, <i>V</i>, <i>T</i>, and <i>S</i> in a specific process when two of the thermodynamic factors are constant were determined for polyethylene (PE) based on the intrinsic equation of state for various ensembles determined by the empirical <i>P</i>-<i>V</i>-<i>T</i>-<i>S</i> equation of state. The intrinsic thermodynamic behaviors of the internal energy, <i>U</i>, enthalpy, <i>H</i>, Helmholtz free energy, <i>A</i>, and Gibbs free energy, <i>G</i>, for <i>PE</i> in various specific processes when two thermodynamic factors, <i>P</i>, <i>V</i>, <i>T</i> and <i>S</i>, are constant were determined quantitatively based on the thermodynamic changes of <i>P</i>, <i>V</i>, <i>T</i>, and <i>S</i> in the specific process.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145983822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Revisiting the Master Curve Relationship for the Dimensions of Network Polymers","authors":"Hidetaka Tobita","doi":"10.1002/mats.202500084","DOIUrl":"https://doi.org/10.1002/mats.202500084","url":null,"abstract":"<div>\u0000 \u0000 <p>The graph diameter correlates with the mean-square radius of gyration and can be used to represent the 3D size of the polymer molecules. The graph diameter of the finite network polymer is investigated for both random and nonrandom architectures. By considering miniemulsion copolymerization of vinyl and divinyl monomers in Monte Carlo simulations, various types of networks are generated for investigation. The master curve relationship between the fraction <i>d</i> of diameter chain and cycle rank found earlier is revisited, which represents the maximum <i>d</i> of a randomly crosslinked homogeneous network for a given cycle rank. The relationship applies in a wide range of network maturity index NMI that is the number of cycle ranks per primary chain, approximately 3&lt; NMI &lt; 20. For the nonrandom inhomogeneous networks, the maximum <i>d</i> for a given cycle is <i>f</i>_d times the master curve, and the calibrated <i>d</i>/<i>f</i>_d curve follows the master curve. Larger NMI-values are needed for inhomogeneous networks to reach the maximum <i>d</i>, however, setting NMI larger than about 5 allows <i>d</i> to be larger than the corresponding random networks. Although the current study focuses on microgels, the design concept can also be applied to the synthesis of macrogels.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145970123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fluid to Solid Transition in Colloidal Suspensions of Thermo Responsive Core–Shell Soft Particles Interacting through Multi-Hertzian Pair-Potential: A Monte Carlo Study","authors":"Sivaram Vintha,&nbsp;Anoop Mutneja,&nbsp;Smarajit Karmakar,&nbsp;Manimaran P,&nbsp;B. V. R. Tata","doi":"10.1002/mats.202500080","DOIUrl":"https://doi.org/10.1002/mats.202500080","url":null,"abstract":"<p>Maxime J. Bergman et al. have proposed a Multi-Hertzian (MH) pair-potential by modeling the core–shell structure of thermo-responsive poly (N-isopropyl acrylamide) (PNIPAM) soft microgel particles, which are known to be soft and can be over-packed beyond a volume fraction <i>ϕ</i> &gt; 0.68. There have been no studies in the literature on the applicability of the MH pair potential to understand the phase behavior and dynamics of dense PNIPAM microgels. We report here the results of Monte Carlo (MC) simulations on PNIPAM microgel suspensions interacting with MH potential over a wide range of volume fractions (<i>ϕ</i> = 0.3–0.68), under over-packed conditions (<i>ϕ</i> = 0.68–1.0), and also in the temperature range of <i>T</i> = 15°C–30°C. MC simulations show a fluid (liquid-like ordered) to solid (crystalline) transition as a function of increasing volume fraction, <i>ϕ</i>, and a solid to fluid transition upon increasing temperature, <i>T</i>, which are in accordance with experimental observation. We also studied the dynamics of PNIPAM particles by computing the mean square displacement (MSD) as a function of Monte Carlo (MC) time for different volume fractions and at various temperatures. Although our simulations predict the phase behavior of PNIPAM suspensions similar to that observed in experiments, but failed to predict the reported experimental observations under over-packed conditions, viz., the report of sub-diffusive dynamics at small time scales by Joshi et al., which indicates the existence of entanglement of dangling polymer chains between shells of the neighboring PNIPAM microgel particles. Our simulations suggest the need for improvements in the MH pair-potential to account for the dangling polymer chains.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202500080","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963796","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bayesian Optimization in Polymer Modeling: From Coarse-Graining Foundations to Autonomous Inverse Design","authors":"Zakiya Shireen","doi":"10.1002/mats.202500081","DOIUrl":"https://doi.org/10.1002/mats.202500081","url":null,"abstract":"<div>\u0000 \u0000 <p>Coarse-graining (CG) is crucial for simulating polymers at extended scales, addressing the computational limitations of atomistic molecular dynamics. However, developing accurate and transferable CG force fields remains a formidable challenge, due to high-dimensional parameter spaces, conflicting objectives, and inherent noise. This review highlights Bayesian Optimization (BO) as a transformative, data-driven framework for automating the parameterization of CG force fields. BO leverages probabilistic Gaussian process surrogates and acquisition functions to navigate complex landscapes efficiently, minimizing expensive simulations while quantifying uncertainty. We survey BO's application in CG model development, from single- to multi-objective optimization for achieving structural, thermodynamic, and dynamic fidelity, and enhancing transferability across conditions. Key examples include CG models for electrolytes, block copolymers, and epoxy resins, often integrated with advanced machine learning techniques for learning potentials, optimal mappings, and active data acquisition. We also discuss emerging autonomous pipelines like SPACIER, RAPSIDY, CAMELOT, and PAL 2.0, which streamline the inverse design. Finally, we outline persistent challenges such as surrogate scalability, handling nonstationarity, and extending to reactive/multiscale systems, and envision BO as a cornerstone of future automated materials discovery, accelerating the design of novel polymeric materials.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145964439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"3D Multi-Physics Finite Element Simulation of the Selective Laser Sintering Process for Polyamide 12: Effects of Laser Parameters on Melt Pool Formations and Sintering Quality","authors":"Oğulcan EREN","doi":"10.1002/mats.202500094","DOIUrl":"https://doi.org/10.1002/mats.202500094","url":null,"abstract":"<div>\u0000 \u0000 <p>Selective Laser Sintering (SLS) is an additive manufacturing method that enables the rapid and cost-effective production of complex polymer parts with high strength and dimensional accuracy. However, achieving these improved properties depends on laser processing parameters, which significantly influence melt behavior, melt pool properties, and the overall quality of the components. Because empirical approach is both time-consuming and cost-intensive, finite element method (FEM)-based simulations have become a popular field of study. However, existing simulation models are often oversimplified and inadequate to fully understand the multi-physics nature of SLS. To address this gap, a comprehensive 3D multi-physics finite element model was developed to simulate the SLS processing of Polyamide 12 powder. This study incorporates multiple interacting physical phenomena, such as heat transfer, fluid flow dynamics, melt-solidification kinetics, and phase transformations, to provide a realistic depiction of the transient thermal and fluid behavior of the SLS process. The simulation systematically examined the influence of laser process parameters on molten pool formation, temperature distribution, and overall sintering quality. The results show that insufficient volumetric energy density (VED) or high scan speeds resulted in incomplete melting and porosity, whereas excessive energy input promoted overheating and material degradation.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145970207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Issue Information: Macromol. Theory Simul. 5/2025","authors":"","doi":"10.1002/mats.70023","DOIUrl":"https://doi.org/10.1002/mats.70023","url":null,"abstract":"","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 5","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.70023","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145102064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rheological and Thermal Behavior of Calendering Process of Hybrid Nanofluid: A Magnetohydrodynamic Thin Film Analysis","authors":"Hasan Shahzad,&nbsp;Moataz Alosaimi","doi":"10.1002/mats.202500088","DOIUrl":"https://doi.org/10.1002/mats.202500088","url":null,"abstract":"<div>\u0000 \u0000 <p>The current investigation reports the rheological implications on thin film production with magnetized hybrid nanofluid during the calendering process. Hybrid nanofluids are reported to have better rheological characteristics, improved mechanism of heat transfer in liquid, viscosity modification, and thermal conductivity enhancement as related to the usual unitary nanofluid. Lubrication Approximation Theory (LAT) is applied to simplify the respective system of non-dimensional equations and solved by employing analytical as well as numerical approaches to find velocity, temperature, pressure gradient, exiting film thickness, pressure, and other mechanical quantities. The graphical illustrations are thoroughly explained by providing physical reasoning for the obtained variations. Hybrid nanoparticle-based molten polymer modifies the fluid viscosity, enhancing pressure gradient and temperature distribution. The relation between film attachment and detachment point also varies under hybrid nanoparticle volume fraction and Hartmann number. Engineering quantities like separating force and power input are enhanced due to hybrid nanoparticles because of higher fluid viscosity and pressure distribution, but an opposite trend is detected due to MHD. The current investigation focuses on the rheology and controlling factors for the heat transfer mechanism and film thickness, without extensive experimentation to save project cost and precious time. It also helps improve product performance and quality in industrial thin film applications.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145969969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Computational Study of Physical Properties of Nitrile-Butadiene Rubber via Molecular Dynamics Simulations","authors":"Fuyuan Tian,&nbsp;Tiancong Wang,&nbsp;Zongxia Guo,&nbsp;Zhanfu Yong,&nbsp;Jianhui Song","doi":"10.1002/mats.202500070","DOIUrl":"https://doi.org/10.1002/mats.202500070","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;As a widely used elastomer, the properties of nitrile butadiene rubber (NBR) are strongly influenced by its monomer composition and molecular structure. In this work, we employ all-atom molecular dynamics simulations to systematically investigate the effects of chain length, acrylonitrile (ACN) content, and trans-butadiene (T-B) ratio on the properties of NBR. Key properties examined include density (&lt;i&gt;ρ&lt;/i&gt;), unit free volume (UFV), root-mean-square radius of gyration (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;&lt;&lt;/mo&gt;\u0000 &lt;msubsup&gt;\u0000 &lt;mover&gt;\u0000 &lt;mi&gt;R&lt;/mi&gt;\u0000 &lt;mo&gt;¯&lt;/mo&gt;\u0000 &lt;/mover&gt;\u0000 &lt;mi&gt;g&lt;/mi&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/msubsup&gt;\u0000 &lt;msup&gt;\u0000 &lt;mo&gt;&gt;&lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mo&gt;/&lt;/mo&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$ &lt; bar{R}_g^2{{ &gt; }^{1/2}}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;), and glass transition temperature (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;T&lt;/mi&gt;\u0000 &lt;mi&gt;g&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${{T}_g}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;). We also analyze two dynamic parameters: mean square displacement (MSD) and diffusion coefficient (DC). Our results indicate that increasing the chain length leads to higher density and larger &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;&lt;&lt;/mo&gt;\u0000 &lt;msubsup&gt;\u0000 &lt;mover&gt;\u0000 &lt;mi&gt;R&lt;/mi&gt;\u0000 &lt;mo&gt;¯&lt;/mo&gt;\u0000 &lt;/mover&gt;\u0000 &lt;mi&gt;g&lt;/mi&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/msubsup&gt;\u0000 &lt;msup&gt;\u0000 &lt;mo&gt;&gt;&lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mo&gt;/&lt;/mo&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$ &lt; bar{R}_g^2{{ &gt; }^{1/2}}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, while reducing UFV, which consequently decreases molecular mobility. With increasing ACN content, density, and &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;T&lt;/mi&gt;\u0000 &lt;mi&gt;g&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${{T}_g}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; rise, whereas all other structural and dynamic parameters decline. In contrast, variations in T-B content ratio have a minor effect on density; however, &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;&lt","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145983717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}